Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_PBE1PBE_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-88557.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= 88559. 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 25-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=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-13,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-13,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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 1 forward-backward iterations Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75067078 A.U. after 13 cycles NFock= 13 Conv=0.97D-08 -V/T= 2.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08476 -24.81447 -24.80600 -19.23043 -14.50627 Alpha occ. eigenvalues -- -14.44227 -14.41087 -14.40891 -14.40436 -10.33925 Alpha occ. eigenvalues -- -10.33557 -10.32481 -10.31542 -10.31247 -10.29465 Alpha occ. eigenvalues -- -10.29230 -10.28943 -10.28846 -10.28843 -10.27983 Alpha occ. eigenvalues -- -10.27420 -10.26760 -10.26667 -10.26585 -10.26125 Alpha occ. eigenvalues -- -10.25888 -10.25757 -10.25598 -10.25461 -10.25065 Alpha occ. eigenvalues -- -10.22709 -8.05325 -5.99017 -5.98658 -5.98399 Alpha occ. eigenvalues -- -1.27073 -1.26758 -1.13202 -1.07086 -1.00977 Alpha occ. eigenvalues -- -0.94903 -0.94306 -0.90825 -0.90686 -0.88408 Alpha occ. eigenvalues -- -0.85348 -0.83541 -0.82566 -0.79790 -0.79134 Alpha occ. eigenvalues -- -0.78960 -0.77084 -0.75372 -0.69657 -0.68069 Alpha occ. eigenvalues -- -0.66239 -0.66159 -0.65926 -0.64803 -0.62901 Alpha occ. eigenvalues -- -0.62211 -0.60971 -0.58720 -0.57990 -0.56723 Alpha occ. eigenvalues -- -0.56143 -0.55697 -0.53962 -0.53657 -0.51704 Alpha occ. eigenvalues -- -0.51379 -0.50399 -0.49680 -0.49315 -0.48701 Alpha occ. eigenvalues -- -0.48302 -0.47513 -0.46633 -0.46389 -0.45799 Alpha occ. eigenvalues -- -0.45385 -0.45112 -0.44855 -0.44651 -0.44052 Alpha occ. eigenvalues -- -0.42995 -0.42033 -0.41830 -0.40708 -0.40411 Alpha occ. eigenvalues -- -0.39259 -0.39052 -0.38642 -0.38215 -0.37867 Alpha occ. eigenvalues -- -0.37588 -0.37433 -0.37257 -0.36855 -0.36078 Alpha occ. eigenvalues -- -0.35102 -0.34103 -0.31991 -0.31241 -0.30959 Alpha occ. eigenvalues -- -0.30585 -0.29710 -0.28977 -0.28586 -0.28406 Alpha occ. eigenvalues -- -0.27583 -0.26135 -0.24096 Alpha virt. eigenvalues -- -0.06315 -0.02796 -0.01305 -0.01131 -0.00233 Alpha virt. eigenvalues -- 0.00151 0.01750 0.03542 0.04040 0.04770 Alpha virt. eigenvalues -- 0.08706 0.09262 0.10532 0.11157 0.11256 Alpha virt. eigenvalues -- 0.12934 0.13341 0.13568 0.14365 0.15120 Alpha virt. eigenvalues -- 0.15357 0.15626 0.16008 0.16234 0.17295 Alpha virt. eigenvalues -- 0.17694 0.17998 0.18106 0.18765 0.18983 Alpha virt. eigenvalues -- 0.19437 0.20367 0.20726 0.21307 0.21885 Alpha virt. eigenvalues -- 0.22268 0.22651 0.23145 0.24177 0.24951 Alpha virt. eigenvalues -- 0.25678 0.25972 0.26591 0.27493 0.27981 Alpha virt. eigenvalues -- 0.29453 0.30577 0.30757 0.31291 0.32784 Alpha virt. eigenvalues -- 0.33540 0.33974 0.35069 0.35970 0.37340 Alpha virt. eigenvalues -- 0.38251 0.38811 0.39531 0.40792 0.41015 Alpha virt. eigenvalues -- 0.44064 0.44395 0.45474 0.45936 0.48891 Alpha virt. eigenvalues -- 0.49403 0.50706 0.50974 0.51629 0.52555 Alpha virt. eigenvalues -- 0.52644 0.53265 0.53535 0.54085 0.54725 Alpha virt. eigenvalues -- 0.54943 0.55214 0.55611 0.55748 0.56905 Alpha virt. eigenvalues -- 0.57645 0.58121 0.58175 0.59071 0.59172 Alpha virt. eigenvalues -- 0.59504 0.59834 0.60032 0.60462 0.60924 Alpha virt. eigenvalues -- 0.61499 0.61951 0.62724 0.62888 0.63675 Alpha virt. eigenvalues -- 0.64381 0.65546 0.65927 0.66249 0.66414 Alpha virt. eigenvalues -- 0.66589 0.67020 0.67320 0.67491 0.68591 Alpha virt. eigenvalues -- 0.69388 0.70830 0.71816 0.71964 0.73394 Alpha virt. eigenvalues -- 0.73508 0.74545 0.75355 0.75692 0.76547 Alpha virt. eigenvalues -- 0.77581 0.78210 0.78987 0.79303 0.79738 Alpha virt. eigenvalues -- 0.80017 0.80653 0.80774 0.81502 0.81834 Alpha virt. eigenvalues -- 0.82499 0.83021 0.83459 0.83790 0.84535 Alpha virt. eigenvalues -- 0.84808 0.85072 0.85326 0.86524 0.87035 Alpha virt. eigenvalues -- 0.87813 0.87868 0.88738 0.88939 0.89292 Alpha virt. eigenvalues -- 0.89870 0.90476 0.91052 0.91448 0.92227 Alpha virt. eigenvalues -- 0.93399 0.94247 0.94857 0.95921 0.96362 Alpha virt. eigenvalues -- 0.96401 0.96946 0.98368 0.99138 0.99591 Alpha virt. eigenvalues -- 1.00264 1.00728 1.01165 1.02714 1.03428 Alpha virt. eigenvalues -- 1.04708 1.05797 1.06179 1.08196 1.09893 Alpha virt. eigenvalues -- 1.11262 1.12589 1.13434 1.14430 1.14759 Alpha virt. eigenvalues -- 1.15833 1.16369 1.17512 1.17778 1.18689 Alpha virt. eigenvalues -- 1.19507 1.20071 1.21983 1.22634 1.22923 Alpha virt. eigenvalues -- 1.23613 1.24048 1.25883 1.26491 1.28384 Alpha virt. eigenvalues -- 1.29135 1.29292 1.30700 1.31415 1.31938 Alpha virt. eigenvalues -- 1.33348 1.33659 1.35015 1.35901 1.36705 Alpha virt. eigenvalues -- 1.37344 1.37688 1.37968 1.38440 1.38578 Alpha virt. eigenvalues -- 1.39135 1.39749 1.40134 1.40693 1.42146 Alpha virt. eigenvalues -- 1.43743 1.43807 1.44340 1.45333 1.46049 Alpha virt. eigenvalues -- 1.47272 1.48277 1.49231 1.50157 1.50768 Alpha virt. eigenvalues -- 1.52388 1.52472 1.52559 1.54008 1.54948 Alpha virt. eigenvalues -- 1.57564 1.59480 1.60691 1.63496 1.63916 Alpha virt. eigenvalues -- 1.65503 1.66536 1.68640 1.69508 1.71134 Alpha virt. eigenvalues -- 1.72729 1.74250 1.75650 1.75780 1.76411 Alpha virt. eigenvalues -- 1.77301 1.77785 1.77912 1.79115 1.80491 Alpha virt. eigenvalues -- 1.80982 1.81188 1.81826 1.82205 1.82648 Alpha virt. eigenvalues -- 1.82744 1.83919 1.85608 1.86463 1.87114 Alpha virt. eigenvalues -- 1.88040 1.89315 1.90067 1.90935 1.92044 Alpha virt. eigenvalues -- 1.92428 1.92902 1.93508 1.93831 1.94050 Alpha virt. eigenvalues -- 1.94217 1.94968 1.96035 1.96696 1.97274 Alpha virt. eigenvalues -- 1.97560 1.98558 1.98909 1.99123 2.00873 Alpha virt. eigenvalues -- 2.01676 2.01800 2.03401 2.04640 2.06000 Alpha virt. eigenvalues -- 2.06338 2.07010 2.07072 2.07396 2.09246 Alpha virt. eigenvalues -- 2.09550 2.10678 2.11506 2.12060 2.13050 Alpha virt. eigenvalues -- 2.13295 2.13792 2.15396 2.16082 2.17291 Alpha virt. eigenvalues -- 2.18606 2.19487 2.21261 2.22501 2.23265 Alpha virt. eigenvalues -- 2.23973 2.25101 2.25641 2.26564 2.26928 Alpha virt. eigenvalues -- 2.27875 2.28354 2.28835 2.29484 2.30471 Alpha virt. eigenvalues -- 2.30945 2.31833 2.32062 2.33270 2.34142 Alpha virt. eigenvalues -- 2.35804 2.36212 2.36714 2.38051 2.38904 Alpha virt. eigenvalues -- 2.39815 2.40743 2.40903 2.41800 2.42351 Alpha virt. eigenvalues -- 2.43179 2.44886 2.46258 2.46728 2.47755 Alpha virt. eigenvalues -- 2.48807 2.49946 2.50173 2.51065 2.51257 Alpha virt. eigenvalues -- 2.52059 2.53600 2.54965 2.55257 2.56684 Alpha virt. eigenvalues -- 2.57933 2.58011 2.58776 2.59433 2.59700 Alpha virt. eigenvalues -- 2.59836 2.60384 2.61331 2.62196 2.62502 Alpha virt. eigenvalues -- 2.62756 2.65103 2.65703 2.66941 2.67364 Alpha virt. eigenvalues -- 2.68478 2.69745 2.70052 2.70291 2.70938 Alpha virt. eigenvalues -- 2.73022 2.74072 2.76036 2.77041 2.77306 Alpha virt. eigenvalues -- 2.78427 2.79657 2.80632 2.81401 2.83513 Alpha virt. eigenvalues -- 2.84476 2.84580 2.85616 2.88155 2.90017 Alpha virt. eigenvalues -- 2.90952 2.92584 2.92675 2.95237 2.95850 Alpha virt. eigenvalues -- 2.97964 2.99579 3.02941 3.05862 3.06541 Alpha virt. eigenvalues -- 3.07061 3.08516 3.10412 3.11981 3.14304 Alpha virt. eigenvalues -- 3.15384 3.19633 3.20450 3.21078 3.21529 Alpha virt. eigenvalues -- 3.25608 3.27210 3.28078 3.32254 3.33593 Alpha virt. eigenvalues -- 3.37488 3.37876 3.40592 3.41983 3.47453 Alpha virt. eigenvalues -- 3.48621 3.49396 3.49848 3.51747 3.53855 Alpha virt. eigenvalues -- 3.55993 3.57913 3.58964 3.80170 3.81384 Alpha virt. eigenvalues -- 3.85747 3.98736 4.04718 4.07755 4.09667 Alpha virt. eigenvalues -- 4.10643 4.12145 4.16228 4.16961 4.17591 Alpha virt. eigenvalues -- 4.19737 4.20902 4.24802 4.30613 4.34187 Alpha virt. eigenvalues -- 4.38329 4.38889 4.43658 4.44740 4.45492 Alpha virt. eigenvalues -- 4.46106 4.50559 4.55282 4.61784 4.66085 Alpha virt. eigenvalues -- 4.66443 4.78561 4.88891 4.93177 5.34845 Alpha virt. eigenvalues -- 5.73133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.327712 -0.000056 -0.000000 -0.000008 0.000009 -0.083555 2 F -0.000056 9.103528 -0.000001 0.000014 -0.000584 -0.000000 3 F -0.000000 -0.000001 9.081950 0.000000 -0.000000 -0.000000 4 O -0.000008 0.000014 0.000000 8.230813 -0.005511 0.003648 5 N 0.000009 -0.000584 -0.000000 -0.005511 6.770658 0.000010 6 N -0.083555 -0.000000 -0.000000 0.003648 0.000010 6.897612 7 N -0.000002 -0.000003 -0.000000 -0.018142 0.258384 0.000003 8 N 0.000000 0.000003 -0.000000 -0.000017 -0.075588 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001805 0.000740 0.000000 0.224495 -0.037804 -0.003239 11 C -0.064929 -0.006029 -0.000000 -0.064843 0.003869 -0.064649 12 C 0.002410 -0.003547 -0.000000 -0.044390 0.227160 -0.003996 13 C -0.000211 -0.059164 0.000018 -0.056251 -0.009624 0.000041 14 C 0.003250 0.000093 -0.000000 -0.004117 -0.000086 -0.006536 15 C 0.297543 -0.000038 0.000000 -0.003674 0.000329 0.441715 16 C -0.000063 0.272173 0.003390 0.003114 -0.000154 -0.000001 17 C 0.000004 0.003004 0.003276 -0.008395 0.000914 0.000002 18 C -0.089455 -0.000000 -0.000000 0.000324 -0.000005 0.433426 19 C -0.000001 -0.037142 -0.037511 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000024 -0.041406 0.000926 0.000000 0.000000 21 C -0.000001 0.000115 0.000000 -0.000229 0.384991 -0.000000 22 C 0.320038 0.000000 0.000000 -0.000011 -0.000000 -0.112790 23 C -0.000000 0.002582 0.288335 -0.000016 0.000014 0.000000 24 C 0.002976 -0.000000 -0.000000 0.000018 -0.000000 -0.067845 25 C 0.000000 -0.000000 0.000000 0.000279 -0.111097 -0.000000 26 C 0.000243 0.000000 0.000000 0.000000 0.000000 0.004766 27 C 0.000147 -0.000000 0.000000 -0.000086 0.000000 -0.008877 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000118 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 -0.000999 0.013227 0.000000 0.003183 -0.000015 0.003778 33 H -0.001713 0.000157 0.000000 -0.000465 -0.037336 0.002210 34 H 0.001442 0.012531 0.000000 0.003483 -0.033209 0.000170 35 H 0.000237 -0.000002 -0.000000 0.007929 -0.000002 0.007550 36 H -0.000179 0.000006 0.000000 -0.000397 -0.000001 0.000256 37 H 0.001090 -0.000000 0.000000 0.000211 0.000001 -0.000330 38 H 0.000013 0.000002 0.000000 0.288306 -0.008795 0.000037 39 H 0.000000 -0.000020 -0.000021 0.020941 0.000047 -0.000000 40 H 0.000000 -0.000471 -0.001561 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000916 0.000004 -0.000001 0.000000 42 H -0.000001 0.000476 0.000000 0.000001 -0.040820 -0.000000 43 H -0.028473 0.000000 -0.000000 -0.000000 0.000000 0.003890 44 H 0.000000 -0.000000 0.000000 0.000005 0.004993 -0.000000 45 H -0.000036 0.000000 0.000000 0.000000 -0.000000 0.000014 46 H 0.000128 -0.000000 -0.000000 0.000386 -0.000000 0.017848 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 -0.001805 -0.064929 0.002410 2 F -0.000003 0.000003 0.000000 0.000740 -0.006029 -0.003547 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018142 -0.000017 -0.000000 0.224495 -0.064843 -0.044390 5 N 0.258384 -0.075588 0.000000 -0.037804 0.003869 0.227160 6 N 0.000003 0.000000 -0.000000 -0.003239 -0.064649 -0.003996 7 N 6.840887 -0.064720 -0.000000 -0.000394 -0.000001 -0.058104 8 N -0.064720 6.758400 0.000000 -0.000180 0.000001 0.005374 9 N -0.000000 0.000000 6.733299 -0.000000 0.000000 0.000000 10 C -0.000394 -0.000180 -0.000000 4.956000 0.348060 0.338553 11 C -0.000001 0.000001 0.000000 0.348060 5.163721 -0.055155 12 C -0.058104 0.005374 0.000000 0.338553 -0.055155 5.069159 13 C -0.001052 -0.000421 -0.000000 0.284201 -0.069578 -0.069420 14 C -0.000001 -0.000000 -0.000000 -0.046858 0.354870 0.005327 15 C -0.000023 -0.000000 0.000000 -0.040394 0.321573 -0.008039 16 C -0.000019 -0.000066 0.000000 -0.051060 -0.000269 -0.004863 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0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000190 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 -0.000002 -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 -0.000099 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458739 -0.000000 0.002253 -0.000010 -0.000001 0.000000 44 H -0.000000 0.494046 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002253 -0.000000 0.527435 -0.000130 -0.004135 0.000014 46 H -0.000010 -0.000000 -0.000130 0.517276 0.000014 -0.004146 47 H -0.000001 0.000000 -0.004135 0.000014 0.512718 -0.000132 48 H 0.000000 0.000000 0.000014 -0.004146 -0.000132 0.514934 Mulliken charges: 1 1 S 0.314223 2 F -0.301570 3 F -0.295552 4 O -0.581478 5 N -0.290711 6 N -0.465846 7 N -0.327086 8 N -0.515063 9 N -0.533682 10 C 0.215721 11 C -0.151502 12 C -0.116801 13 C -0.016577 14 C -0.383394 15 C 0.030175 16 C 0.342730 17 C -0.151467 18 C 0.255039 19 C -0.243736 20 C -0.194913 21 C 0.278765 22 C -0.394658 23 C 0.361925 24 C 0.046203 25 C 0.207381 26 C -0.156889 27 C -0.146413 28 C -0.118504 29 C -0.112837 30 C 0.030375 31 C 0.279323 32 H 0.165553 33 H 0.199370 34 H 0.186631 35 H 0.162520 36 H 0.145808 37 H 0.147511 38 H 0.351232 39 H 0.164410 40 H 0.181421 41 H 0.167839 42 H 0.200971 43 H 0.205687 44 H 0.177099 45 H 0.162692 46 H 0.168827 47 H 0.175364 48 H 0.173884 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.314223 2 F -0.301570 3 F -0.295552 4 O -0.230246 5 N -0.290711 6 N -0.465846 7 N -0.327086 8 N -0.515063 9 N -0.533682 10 C 0.215721 11 C 0.014051 12 C 0.269200 13 C -0.016577 14 C 0.072444 15 C 0.030175 16 C 0.342730 17 C 0.012943 18 C 0.255039 19 C -0.062315 20 C -0.027075 21 C 0.479735 22 C -0.188971 23 C 0.361925 24 C 0.046203 25 C 0.384480 26 C 0.005803 27 C 0.022414 28 C 0.056861 29 C 0.061046 30 C 0.030375 31 C 0.279323 Electronic spatial extent (au): = 17293.8376 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3114 Y= -3.4355 Z= 5.4866 Tot= 8.3736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -250.0523 YY= -190.4288 ZZ= -165.4365 XY= -5.4742 XZ= 25.9525 YZ= -6.2664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0797 YY= 11.5437 ZZ= 36.5360 XY= -5.4742 XZ= 25.9525 YZ= -6.2664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -614.1923 YYY= 8.3437 ZZZ= -36.4389 XYY= 11.2666 XXY= -148.6453 XXZ= 226.3315 XZZ= -28.3306 YZZ= 13.6413 YYZ= -35.7511 XYZ= 22.7550 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25251.6859 YYYY= -2989.2264 ZZZZ= -1922.3257 XXXY= -767.7443 XXXZ= 1656.4881 YYYX= 340.2447 YYYZ= 48.2824 ZZZX= 44.2616 ZZZY= 152.0212 XXYY= -3875.1021 XXZZ= -3344.8464 YYZZ= -808.2999 XXYZ= 99.8027 YYXZ= 59.5420 ZZXY= -53.1613 N-N= 3.099006727249D+03 E-N=-1.039767475683D+04 KE= 1.781246718182D+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 0.001195105 0.000563161 -0.001316370 2 9 -0.000438308 0.000002760 -0.001859642 3 9 -0.002220525 -0.000282838 -0.000614260 4 8 0.001402353 0.001355595 -0.001961040 5 7 -0.001861419 0.001061145 0.000956019 6 7 0.000936928 0.000479690 -0.001901058 7 7 -0.000798503 0.001336309 0.000244504 8 7 -0.000239432 0.001225038 -0.001149848 9 7 0.001356040 0.000475038 -0.000646501 10 6 -0.001357554 -0.000806215 0.002249980 11 6 -0.000482409 0.000024271 0.000444801 12 6 0.000104212 -0.001238167 0.000756417 13 6 0.000347569 0.000160090 -0.000569534 14 6 -0.000171725 -0.000012296 0.000428657 15 6 -0.001755006 -0.000852656 0.002397445 16 6 0.000459128 -0.000367031 0.002229566 17 6 0.000603247 -0.000002886 0.000276890 18 6 0.000264788 -0.000052084 0.000628760 19 6 -0.000736936 -0.000082717 -0.000080275 20 6 -0.001013211 0.000087561 -0.000885087 21 6 0.001431514 -0.004401655 0.002759900 22 6 -0.000134560 -0.000264958 0.000123329 23 6 0.003304316 0.000343584 0.001080603 24 6 -0.000738892 -0.000093955 0.000271552 25 6 0.001291171 0.001334419 -0.002998855 26 6 0.000558207 -0.000443478 0.001279925 27 6 0.000416699 0.000147324 -0.000286849 28 6 0.001273668 -0.000068085 0.000807579 29 6 -0.000268462 0.000668595 -0.002163240 30 6 -0.000175668 -0.000078761 0.000135548 31 6 -0.002375607 -0.000756378 0.000934536 32 1 0.000416918 0.000025342 -0.000475997 33 1 -0.000381374 0.000357286 0.000445343 34 1 0.000321750 0.000342762 -0.000218196 35 1 -0.000067554 -0.000481462 -0.000405059 36 1 0.000111182 -0.000080325 -0.000036480 37 1 -0.000148092 0.000085397 0.000003794 38 1 -0.000751597 -0.000120155 -0.000303432 39 1 -0.000608683 0.000156387 -0.000391752 40 1 0.000068306 -0.000029794 0.000271517 41 1 0.000280750 0.000063998 -0.000263311 42 1 0.000317721 -0.000086365 0.000057692 43 1 0.000028016 -0.000106702 0.000350909 44 1 0.000103182 0.000107572 -0.000331191 45 1 0.000213897 0.000237916 -0.000273843 46 1 0.000755208 0.000337607 -0.000438604 47 1 -0.000383885 -0.000224517 0.000496137 48 1 -0.000452474 -0.000045366 -0.000060981 ------------------------------------------------------------------- Cartesian Forces: Max 0.004401655 RMS 0.000999215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003719224 RMS 0.000636978 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=-6.56454583D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07767856 RMS(Int)= 0.00161515 Iteration 2 RMS(Cart)= 0.00308626 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30741 -0.00091 0.00000 -0.00291 -0.00291 3.30450 R2 3.23730 -0.00099 0.00000 -0.00332 -0.00333 3.23398 R3 2.55707 -0.00189 0.00000 -0.00347 -0.00347 2.55360 R4 2.52469 0.00232 0.00000 0.00398 0.00398 2.52867 R5 2.64708 0.00256 0.00000 0.00561 0.00561 2.65269 R6 1.84453 0.00002 0.00000 0.00004 0.00004 1.84457 R7 2.54836 0.00182 0.00000 0.00296 0.00296 2.55132 R8 2.73271 0.00048 0.00000 0.00123 0.00123 2.73393 R9 2.53848 -0.00213 0.00000 -0.00387 -0.00387 2.53460 R10 2.44823 0.00249 0.00000 0.00385 0.00385 2.45208 R11 2.59862 0.00146 0.00000 0.00312 0.00312 2.60174 R12 2.50095 -0.00089 0.00000 -0.00153 -0.00153 2.49942 R13 2.49434 0.00372 0.00000 0.00623 0.00622 2.50056 R14 2.55359 0.00153 0.00000 0.00307 0.00307 2.55666 R15 2.19576 0.00157 0.00000 0.00124 0.00124 2.19700 R16 2.94923 0.00069 0.00000 0.00259 0.00259 2.95181 R17 2.92052 0.00043 0.00000 0.00153 0.00153 2.92205 R18 2.89755 0.00012 0.00000 0.00040 0.00040 2.89795 R19 2.89009 0.00029 0.00000 0.00097 0.00097 2.89107 R20 2.84139 0.00078 0.00000 0.00243 0.00243 2.84382 R21 2.07002 -0.00059 0.00000 -0.00172 -0.00172 2.06830 R22 2.06611 -0.00025 0.00000 -0.00072 -0.00072 2.06539 R23 2.06038 -0.00043 0.00000 -0.00123 -0.00123 2.05915 R24 2.63452 0.00043 0.00000 0.00092 0.00092 2.63545 R25 2.63804 0.00065 0.00000 0.00143 0.00143 2.63947 R26 2.06133 0.00005 0.00000 0.00014 0.00014 2.06147 R27 2.06568 -0.00007 0.00000 -0.00022 -0.00022 2.06546 R28 2.06574 -0.00013 0.00000 -0.00037 -0.00037 2.06538 R29 2.61575 0.00014 0.00000 0.00026 0.00026 2.61601 R30 2.62755 0.00027 0.00000 0.00059 0.00059 2.62815 R31 2.04914 -0.00008 0.00000 -0.00024 -0.00024 2.04890 R32 2.59387 -0.00004 0.00000 -0.00022 -0.00022 2.59365 R33 2.77692 0.00017 0.00000 0.00049 0.00049 2.77740 R34 2.62085 0.00005 0.00000 0.00007 0.00007 2.62092 R35 2.04709 0.00016 0.00000 0.00045 0.00045 2.04754 R36 2.61905 0.00015 0.00000 0.00030 0.00030 2.61935 R37 2.04857 0.00016 0.00000 0.00045 0.00045 2.04902 R38 2.04356 -0.00005 0.00000 -0.00013 -0.00013 2.04343 R39 2.04174 0.00029 0.00000 0.00082 0.00082 2.04255 R40 2.64811 0.00110 0.00000 0.00243 0.00243 2.65054 R41 2.64814 0.00146 0.00000 0.00320 0.00320 2.65135 R42 2.04310 0.00031 0.00000 0.00087 0.00087 2.04397 R43 2.61627 -0.00025 0.00000 -0.00050 -0.00050 2.61577 R44 2.05133 -0.00034 0.00000 -0.00096 -0.00096 2.05037 R45 2.61800 -0.00045 0.00000 -0.00095 -0.00095 2.61705 R46 2.04966 -0.00040 0.00000 -0.00113 -0.00113 2.04853 R47 2.64823 0.00114 0.00000 0.00253 0.00253 2.65075 R48 2.05015 -0.00005 0.00000 -0.00014 -0.00014 2.05001 R49 2.64650 0.00079 0.00000 0.00172 0.00172 2.64823 R50 2.05036 0.00003 0.00000 0.00008 0.00008 2.05044 R51 2.70157 -0.00108 0.00000 -0.00264 -0.00264 2.69894 A1 1.56032 0.00107 0.00000 0.00322 0.00322 1.56355 A2 1.87396 -0.00032 0.00000 -0.00202 -0.00202 1.87194 A3 2.09556 -0.00024 0.00000 -0.00059 -0.00059 2.09497 A4 1.90908 0.00064 0.00000 0.00202 0.00201 1.91109 A5 2.27737 -0.00040 0.00000 -0.00122 -0.00122 2.27615 A6 1.95873 -0.00075 0.00000 -0.00162 -0.00161 1.95712 A7 1.79064 0.00153 0.00000 0.00521 0.00521 1.79585 A8 1.78865 0.00134 0.00000 0.00737 0.00736 1.79601 A9 1.87348 0.00069 0.00000 0.00651 0.00651 1.87998 A10 1.90481 -0.00010 0.00000 -0.00018 -0.00019 1.90462 A11 1.93303 -0.00052 0.00000 -0.00526 -0.00526 1.92778 A12 1.91957 -0.00029 0.00000 -0.00017 -0.00017 1.91940 A13 1.90513 -0.00016 0.00000 -0.00126 -0.00125 1.90388 A14 1.92710 0.00038 0.00000 0.00051 0.00051 1.92761 A15 1.93693 0.00031 0.00000 0.00437 0.00433 1.94126 A16 1.96540 0.00032 0.00000 0.00597 0.00594 1.97134 A17 1.85632 -0.00017 0.00000 -0.00328 -0.00326 1.85306 A18 1.91796 -0.00011 0.00000 0.00254 0.00249 1.92045 A19 1.90852 -0.00034 0.00000 -0.00778 -0.00777 1.90075 A20 1.87610 -0.00004 0.00000 -0.00275 -0.00275 1.87336 A21 1.94500 -0.00054 0.00000 -0.00224 -0.00224 1.94276 A22 1.89565 -0.00035 0.00000 -0.00545 -0.00545 1.89020 A23 1.87947 0.00028 0.00000 0.00229 0.00229 1.88176 A24 1.88982 0.00061 0.00000 0.00385 0.00384 1.89366 A25 1.94423 0.00027 0.00000 0.00346 0.00345 1.94769 A26 1.90900 -0.00029 0.00000 -0.00223 -0.00224 1.90677 A27 2.15069 -0.00047 0.00000 -0.00197 -0.00197 2.14873 A28 2.10299 0.00046 0.00000 0.00178 0.00177 2.10477 A29 2.02946 0.00001 0.00000 0.00019 0.00019 2.02965 A30 1.91592 0.00095 0.00000 0.00679 0.00678 1.92271 A31 1.93131 0.00001 0.00000 -0.00033 -0.00034 1.93097 A32 1.92226 -0.00023 0.00000 -0.00193 -0.00193 1.92033 A33 1.90189 -0.00039 0.00000 -0.00149 -0.00150 1.90039 A34 1.89833 -0.00028 0.00000 -0.00105 -0.00105 1.89729 A35 1.89358 -0.00007 0.00000 -0.00210 -0.00211 1.89147 A36 1.98284 -0.00050 0.00000 -0.00142 -0.00143 1.98140 A37 2.11182 -0.00013 0.00000 -0.00091 -0.00093 2.11089 A38 2.18839 0.00064 0.00000 0.00216 0.00214 2.19053 A39 2.08245 -0.00007 0.00000 -0.00031 -0.00031 2.08214 A40 2.04216 0.00010 0.00000 0.00038 0.00037 2.04254 A41 2.15857 -0.00003 0.00000 -0.00007 -0.00007 2.15850 A42 2.13338 0.00006 0.00000 0.00045 0.00045 2.13383 A43 2.04931 0.00070 0.00000 0.00433 0.00432 2.05363 A44 2.10046 -0.00076 0.00000 -0.00473 -0.00474 2.09572 A45 1.99944 0.00023 0.00000 0.00102 0.00101 2.00045 A46 2.07244 0.00126 0.00000 0.00500 0.00500 2.07744 A47 2.21128 -0.00149 0.00000 -0.00599 -0.00599 2.20529 A48 2.05011 -0.00026 0.00000 -0.00123 -0.00123 2.04888 A49 2.11175 -0.00011 0.00000 -0.00086 -0.00086 2.11090 A50 2.12132 0.00037 0.00000 0.00209 0.00209 2.12341 A51 2.06917 -0.00047 0.00000 -0.00205 -0.00205 2.06712 A52 2.12364 -0.00013 0.00000 -0.00122 -0.00122 2.12241 A53 2.09038 0.00060 0.00000 0.00328 0.00328 2.09366 A54 1.93009 -0.00148 0.00000 -0.00606 -0.00606 1.92403 A55 2.14286 0.00047 0.00000 0.00133 0.00133 2.14419 A56 2.21022 0.00101 0.00000 0.00473 0.00473 2.21495 A57 1.92342 -0.00004 0.00000 -0.00119 -0.00119 1.92223 A58 2.10918 -0.00020 0.00000 -0.00081 -0.00081 2.10837 A59 2.25056 0.00025 0.00000 0.00199 0.00199 2.25256 A60 2.07039 -0.00020 0.00000 -0.00077 -0.00077 2.06962 A61 2.08713 -0.00049 0.00000 -0.00194 -0.00194 2.08518 A62 2.12566 0.00069 0.00000 0.00271 0.00272 2.12838 A63 2.12897 -0.00129 0.00000 -0.00519 -0.00519 2.12378 A64 2.08072 0.00118 0.00000 0.00467 0.00467 2.08538 A65 2.07349 0.00011 0.00000 0.00052 0.00052 2.07402 A66 2.00625 -0.00202 0.00000 -0.00849 -0.00850 1.99776 A67 2.12191 0.00082 0.00000 0.00305 0.00305 2.12495 A68 2.15501 0.00120 0.00000 0.00544 0.00544 2.16046 A69 2.10943 -0.00016 0.00000 -0.00057 -0.00057 2.10885 A70 2.09893 0.00032 0.00000 0.00176 0.00176 2.10069 A71 2.07479 -0.00016 0.00000 -0.00117 -0.00117 2.07361 A72 2.10742 0.00039 0.00000 0.00181 0.00181 2.10922 A73 2.06836 0.00067 0.00000 0.00449 0.00449 2.07285 A74 2.10740 -0.00106 0.00000 -0.00629 -0.00629 2.10111 A75 2.09296 -0.00053 0.00000 -0.00223 -0.00223 2.09074 A76 2.10259 -0.00042 0.00000 -0.00313 -0.00313 2.09946 A77 2.08763 0.00095 0.00000 0.00536 0.00536 2.09298 A78 2.09458 -0.00099 0.00000 -0.00440 -0.00440 2.09018 A79 2.10133 0.00003 0.00000 -0.00072 -0.00072 2.10061 A80 2.08727 0.00096 0.00000 0.00512 0.00512 2.09239 A81 2.08848 0.00118 0.00000 0.00487 0.00487 2.09334 A82 2.09534 -0.00034 0.00000 -0.00143 -0.00143 2.09392 A83 2.09936 -0.00084 0.00000 -0.00344 -0.00344 2.09592 A84 3.14030 0.00005 0.00000 0.00257 0.00257 3.14287 A85 3.14115 -0.00001 0.00000 -0.00036 -0.00036 3.14079 D1 0.00632 -0.00003 0.00000 -0.00049 -0.00049 0.00584 D2 3.13092 -0.00016 0.00000 -0.01096 -0.01094 3.11999 D3 -0.00505 0.00005 0.00000 0.00240 0.00240 -0.00265 D4 3.13116 0.00003 0.00000 0.00144 0.00144 3.13260 D5 -2.77765 -0.00049 0.00000 -0.02821 -0.02822 -2.80587 D6 -0.69782 -0.00050 0.00000 -0.02479 -0.02479 -0.72261 D7 1.42727 -0.00042 0.00000 -0.02765 -0.02764 1.39963 D8 3.09855 -0.00005 0.00000 -0.00159 -0.00161 3.09694 D9 0.00350 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-0.00409 -3.14111 D28 -0.00813 0.00000 0.00000 -0.00018 -0.00017 -0.00831 D29 3.13947 -0.00000 0.00000 0.00028 0.00028 3.13975 D30 -0.88945 -0.00023 0.00000 -0.05697 -0.05697 -0.94642 D31 1.26897 0.00009 0.00000 -0.04593 -0.04592 1.22306 D32 -2.96362 0.00011 0.00000 -0.04804 -0.04804 -3.01166 D33 -2.95978 -0.00036 0.00000 -0.06046 -0.06047 -3.02025 D34 -0.80135 -0.00003 0.00000 -0.04942 -0.04942 -0.85077 D35 1.24924 -0.00001 0.00000 -0.05154 -0.05154 1.19770 D36 1.20666 -0.00054 0.00000 -0.06019 -0.06020 1.14646 D37 -2.91811 -0.00022 0.00000 -0.04915 -0.04914 -2.96725 D38 -0.86752 -0.00020 0.00000 -0.05126 -0.05126 -0.91878 D39 1.17721 -0.00067 0.00000 -0.05254 -0.05254 1.12466 D40 -0.90664 -0.00030 0.00000 -0.04694 -0.04693 -0.95357 D41 -3.00648 -0.00050 0.00000 -0.04879 -0.04879 -3.05527 D42 -3.05502 -0.00006 0.00000 -0.04486 -0.04486 -3.09988 D43 1.14432 0.00031 0.00000 -0.03925 -0.03925 1.10507 D44 -0.95553 0.00011 0.00000 -0.04111 -0.04111 -0.99664 D45 -0.95147 -0.00021 0.00000 -0.04620 -0.04620 -0.99768 D46 -3.03532 0.00017 0.00000 -0.04060 -0.04059 -3.07591 D47 1.14802 -0.00004 0.00000 -0.04245 -0.04246 1.10557 D48 -3.07255 -0.00008 0.00000 -0.07224 -0.07224 3.13839 D49 0.07871 -0.00007 0.00000 -0.07205 -0.07205 0.00666 D50 1.15157 -0.00051 0.00000 -0.07631 -0.07631 1.07527 D51 -1.98035 -0.00051 0.00000 -0.07611 -0.07611 -2.05646 D52 -0.96060 -0.00029 0.00000 -0.07561 -0.07561 -1.03621 D53 2.19066 -0.00029 0.00000 -0.07541 -0.07541 2.11525 D54 1.12121 0.00029 0.00000 0.01073 0.01073 1.13195 D55 -0.97864 0.00016 0.00000 0.00841 0.00841 -0.97023 D56 -3.07223 0.00039 0.00000 0.01249 0.01250 -3.05974 D57 -1.06412 -0.00026 0.00000 -0.00191 -0.00191 -1.06603 D58 3.11922 -0.00039 0.00000 -0.00423 -0.00423 3.11498 D59 1.02562 -0.00016 0.00000 -0.00015 -0.00015 1.02547 D60 -3.11952 0.00006 0.00000 0.00456 0.00456 -3.11496 D61 1.06382 -0.00007 0.00000 0.00224 0.00224 1.06606 D62 -1.02978 0.00016 0.00000 0.00632 0.00632 -1.02346 D63 1.93447 -0.00013 0.00000 0.00066 0.00066 1.93513 D64 -1.22622 -0.00029 0.00000 -0.01115 -0.01116 -1.23738 D65 -2.17980 0.00042 0.00000 0.01256 0.01257 -2.16723 D66 0.94269 0.00026 0.00000 0.00075 0.00075 0.94345 D67 -0.10438 -0.00007 0.00000 0.00302 0.00302 -0.10136 D68 3.01811 -0.00023 0.00000 -0.00879 -0.00879 3.00932 D69 0.00455 -0.00018 0.00000 -0.00776 -0.00776 -0.00321 D70 -3.13730 -0.00003 0.00000 -0.00123 -0.00123 -3.13854 D71 3.13685 -0.00018 0.00000 -0.00794 -0.00794 3.12891 D72 -0.00500 -0.00003 0.00000 -0.00141 -0.00142 -0.00642 D73 3.13627 0.00004 0.00000 0.00172 0.00172 3.13799 D74 0.00402 -0.00008 0.00000 -0.00351 -0.00352 0.00051 D75 0.00370 0.00004 0.00000 0.00191 0.00192 0.00562 D76 -3.12855 -0.00007 0.00000 -0.00331 -0.00332 -3.13187 D77 -3.13945 0.00016 0.00000 0.00678 0.00678 -3.13267 D78 0.00249 0.00013 0.00000 0.00549 0.00549 0.00797 D79 0.00240 0.00001 0.00000 0.00039 0.00039 0.00279 D80 -3.13885 -0.00002 0.00000 -0.00090 -0.00090 -3.13975 D81 0.00004 -0.00003 0.00000 -0.00140 -0.00140 -0.00136 D82 -3.14146 -0.00003 0.00000 -0.00116 -0.00115 3.14058 D83 3.13202 0.00009 0.00000 0.00402 0.00401 3.13603 D84 -0.00947 0.00010 0.00000 0.00426 0.00425 -0.00522 D85 0.00311 -0.00007 0.00000 -0.00387 -0.00387 -0.00076 D86 -3.13254 -0.00005 0.00000 -0.00281 -0.00280 -3.13534 D87 3.13681 0.00001 0.00000 0.00061 0.00060 3.13740 D88 0.00116 0.00003 0.00000 0.00167 0.00167 0.00282 D89 -3.02455 0.00000 0.00000 -0.00065 -0.00065 -3.02520 D90 0.11840 -0.00001 0.00000 -0.00121 -0.00121 0.11718 D91 0.12524 -0.00007 0.00000 -0.00528 -0.00528 0.11996 D92 -3.01500 -0.00008 0.00000 -0.00584 -0.00584 -3.02084 D93 3.14118 0.00002 0.00000 0.00077 0.00077 -3.14123 D94 0.00172 0.00000 0.00000 0.00021 0.00021 0.00193 D95 -0.00075 0.00005 0.00000 0.00207 0.00207 0.00132 D96 -3.14021 0.00003 0.00000 0.00151 0.00151 -3.13870 D97 3.14085 -0.00001 0.00000 -0.00028 -0.00028 3.14057 D98 -0.00289 0.00001 0.00000 0.00028 0.00028 -0.00261 D99 -0.00083 -0.00001 0.00000 -0.00053 -0.00053 -0.00136 D100 3.13861 0.00000 0.00000 0.00004 0.00004 3.13865 D101 -3.13432 -0.00002 0.00000 -0.00109 -0.00109 -3.13541 D102 0.01746 -0.00006 0.00000 -0.00288 -0.00288 0.01458 D103 0.00592 -0.00001 0.00000 -0.00053 -0.00053 0.00539 D104 -3.12548 -0.00005 0.00000 -0.00232 -0.00232 -3.12780 D105 3.13512 0.00003 0.00000 0.00156 0.00156 3.13668 D106 -0.00462 0.00004 0.00000 0.00169 0.00170 -0.00293 D107 -0.00517 0.00002 0.00000 0.00102 0.00102 -0.00415 D108 3.13828 0.00003 0.00000 0.00116 0.00116 3.13944 D109 -0.00261 -0.00001 0.00000 -0.00034 -0.00034 -0.00295 D110 -3.13966 -0.00002 0.00000 -0.00080 -0.00080 -3.14046 D111 3.12893 0.00003 0.00000 0.00144 0.00144 3.13036 D112 -0.00812 0.00002 0.00000 0.00098 0.00098 -0.00714 D113 0.00112 -0.00001 0.00000 -0.00063 -0.00063 0.00049 D114 -3.13944 -0.00000 0.00000 0.00001 0.00001 -3.13943 D115 3.14081 -0.00002 0.00000 -0.00076 -0.00076 3.14006 D116 0.00026 -0.00000 0.00000 -0.00012 -0.00012 0.00014 D117 -0.00153 0.00002 0.00000 0.00073 0.00073 -0.00080 D118 -3.14100 0.00000 0.00000 -0.00002 -0.00003 -3.14103 D119 3.13555 0.00002 0.00000 0.00117 0.00117 3.13672 D120 -0.00392 0.00001 0.00000 0.00041 0.00041 -0.00350 D121 0.00227 -0.00000 0.00000 -0.00025 -0.00025 0.00203 D122 -3.14145 0.00001 0.00000 0.00051 0.00051 -3.14093 D123 -3.14035 -0.00002 0.00000 -0.00089 -0.00089 -3.14123 D124 -0.00088 -0.00000 0.00000 -0.00012 -0.00013 -0.00101 Item Value Threshold Converged? Maximum Force 0.003719 0.000002 NO RMS Force 0.000637 0.000001 NO Maximum Displacement 0.441519 0.000006 NO RMS Displacement 0.077907 0.000004 NO Predicted change in Energy=-3.552137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765544 -1.690774 2.600621 2 9 0 -3.566727 -1.249159 1.706773 3 9 0 -6.976395 -1.148478 -1.490902 4 8 0 -0.865146 0.294264 -1.214727 5 7 0 -2.119790 2.053404 0.728336 6 7 0 1.540411 -1.018456 0.255292 7 7 0 -1.741003 2.750378 -0.364146 8 7 0 -3.470402 3.770301 0.651107 9 7 0 8.619421 0.947927 -1.720935 10 6 0 -1.562011 -0.206382 -0.103769 11 6 0 -0.893533 -1.556917 0.307496 12 6 0 -1.459835 0.808892 1.058026 13 6 0 -3.030544 -0.462863 -0.463396 14 6 0 -0.825137 -2.524071 -0.875925 15 6 0 0.475673 -1.375876 0.905143 16 6 0 -3.960977 -0.965554 0.445756 17 6 0 -3.501836 -0.206583 -1.753009 18 6 0 2.650419 -0.964221 1.067983 19 6 0 -5.288085 -1.204701 0.132749 20 6 0 -4.825069 -0.430435 -2.117901 21 6 0 -3.151800 2.673549 1.319384 22 6 0 2.416550 -1.299024 2.378315 23 6 0 -5.698313 -0.926513 -1.162588 24 6 0 3.940213 -0.564223 0.487840 25 6 0 -2.584219 3.769352 -0.371186 26 6 0 5.130389 -0.621934 1.227741 27 6 0 3.989731 -0.111167 -0.839107 28 6 0 6.334463 -0.233907 0.665898 29 6 0 5.188787 0.278274 -1.412264 30 6 0 6.370248 0.220077 -0.660842 31 6 0 7.610578 0.620748 -1.244663 32 1 0 -1.533166 -1.989989 1.082894 33 1 0 -0.403349 1.019161 1.242905 34 1 0 -1.914034 0.421994 1.969818 35 1 0 -0.169914 -2.124133 -1.651014 36 1 0 -1.819393 -2.683723 -1.300905 37 1 0 -0.431550 -3.489529 -0.548022 38 1 0 -1.066056 1.247434 -1.277042 39 1 0 -2.794865 0.176086 -2.480547 40 1 0 -5.974064 -1.594896 0.875164 41 1 0 -5.179841 -0.226832 -3.122081 42 1 0 -3.624440 2.299918 2.217324 43 1 0 3.109236 -1.329983 3.207478 44 1 0 -2.548276 4.532605 -1.136729 45 1 0 5.122678 -0.980463 2.251776 46 1 0 3.069545 -0.068923 -1.410603 47 1 0 7.249941 -0.283109 1.245824 48 1 0 5.217542 0.629271 -2.438566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.445511 0.000000 3 F 8.773385 4.675585 0.000000 4 O 4.599609 4.268004 6.285312 0.000000 5 N 5.084237 3.736026 6.226048 2.905890 0.000000 6 N 2.559882 5.314404 8.694947 3.109806 4.801787 7 N 5.898851 4.859863 6.624197 2.742829 1.350099 8 N 7.181030 5.130174 6.408945 4.727741 2.185831 9 N 9.344622 12.848290 15.737767 9.520532 11.070305 10 C 3.864538 2.895571 5.668090 1.403743 2.471871 11 C 2.833527 3.032929 6.356279 2.396840 3.836043 12 C 3.685138 3.015865 6.384416 2.404976 1.446736 13 C 5.030532 2.369680 4.134680 2.413854 2.929385 14 C 3.912930 3.976436 6.333122 2.838908 5.020264 15 C 1.748665 4.123065 7.831096 3.013472 4.304375 16 C 5.244939 1.351306 3.588434 3.732092 3.547383 17 C 6.274348 3.614037 3.609491 2.737285 3.629692 18 C 2.535668 6.256369 9.962801 4.376500 5.654760 19 C 6.555386 2.332938 2.343031 4.860553 4.583455 20 C 7.423467 4.108754 2.353065 4.125761 4.646402 21 C 6.002871 3.963568 6.093696 4.160710 1.341254 22 C 1.711346 6.021051 10.159770 5.120356 5.877038 23 C 7.518463 3.589009 1.338116 4.985230 5.026064 24 C 3.976365 7.636039 11.109865 5.169836 6.605561 25 C 7.061552 5.519845 6.688051 3.967746 2.090244 26 C 4.698839 8.732853 12.419441 6.538464 7.744155 27 C 4.972149 8.054600 11.034345 4.886235 6.668470 28 C 6.072764 10.007383 13.515442 7.459898 8.758429 29 C 6.288519 9.419154 12.248815 6.057175 7.819753 30 C 6.760265 10.320258 13.442277 7.256942 8.796115 31 C 8.184364 11.710665 14.695937 8.482062 10.031215 32 H 2.770757 2.252426 6.079581 3.308040 4.101081 33 H 3.248607 3.920129 7.441592 2.603591 2.068963 34 H 3.470136 2.365024 6.330123 3.355266 2.060366 35 H 4.374846 4.855785 6.877916 2.553887 5.187980 36 H 4.784323 3.762615 5.384028 3.128325 5.162211 37 H 3.818705 4.464604 7.014595 3.866470 5.933240 38 H 5.198470 4.624876 6.381084 0.976105 2.404471 39 H 6.479193 4.490072 4.496562 2.310861 3.778489 40 H 6.957638 2.570288 2.608107 5.834176 5.309150 41 H 8.380934 5.192795 2.595724 4.746170 5.421171 42 H 5.945124 3.586076 6.072724 4.838939 2.131157 43 H 2.447721 6.843036 11.127789 6.163586 6.703444 44 H 7.979951 6.523154 7.211684 4.560980 3.131853 45 H 4.428414 8.710625 12.665838 7.035312 7.998660 46 H 4.901911 7.426378 10.104098 3.956269 6.000710 47 H 6.772325 10.869500 14.513000 8.499548 9.670519 48 H 7.113107 9.893215 12.359230 6.213622 8.117503 6 7 8 9 10 6 N 0.000000 7 N 5.035424 0.000000 8 N 6.942414 2.249845 0.000000 9 N 7.608187 10.603211 12.639470 0.000000 10 C 3.226982 2.973594 4.475020 10.373486 0.000000 11 C 2.493341 4.440957 5.927696 10.044155 1.562033 12 C 3.603479 2.423014 3.602486 10.456259 1.546283 13 C 4.660347 3.463767 4.399463 11.802263 1.533527 14 C 3.023632 5.377782 6.996312 10.097944 2.551645 15 C 1.297584 4.852908 6.489929 8.866621 2.556907 16 C 5.504938 4.403677 4.765623 12.908228 2.575530 17 C 5.487866 3.711211 4.647190 12.176157 2.546157 18 C 1.376781 5.927379 7.749448 6.860273 4.437555 19 C 6.832135 5.335854 5.321965 14.194670 3.864739 20 C 6.818882 4.764944 5.210443 13.520791 3.841156 21 C 6.064655 2.197845 1.323242 12.279371 3.584243 22 C 2.313777 6.419034 7.958487 7.767126 4.814930 23 C 7.376854 5.460525 5.505737 14.450701 4.329975 24 C 2.453457 6.632396 8.586732 5.390758 5.545495 25 C 6.350445 1.322638 1.352925 11.632016 4.113743 26 C 3.740431 7.818096 9.674598 4.830372 6.836214 27 C 2.831969 6.423032 8.540499 4.830458 5.601038 28 C 4.875145 8.670646 10.591000 3.509236 7.933942 29 C 4.215791 7.431812 9.562076 3.508983 6.893498 30 C 5.069574 8.501932 10.543419 2.590819 7.963223 31 C 6.464037 9.631339 11.674834 1.162603 9.280203 32 H 3.328015 4.960665 6.092641 10.934708 2.142488 33 H 2.984202 2.714598 4.162429 9.497357 2.158236 34 H 4.116757 3.301317 3.920770 11.173716 2.195117 35 H 2.789577 5.280645 7.137040 9.311007 2.830136 36 H 4.059944 5.514808 6.941946 11.060476 2.763439 37 H 3.261924 6.378473 7.961009 10.148242 3.500622 38 H 3.778356 1.883554 3.982901 9.700268 1.932905 39 H 5.263684 3.495248 4.814768 11.465542 2.704678 40 H 7.562002 6.191615 5.924851 15.039132 4.727842 41 H 7.562745 5.319360 5.756406 13.919874 4.711615 42 H 6.444910 3.227110 2.153785 12.932513 3.990317 43 H 3.357627 7.275346 8.708592 7.735648 5.835013 44 H 7.033445 2.103546 2.151228 11.743451 4.949517 45 H 4.101223 8.238467 9.948514 5.632790 7.129717 46 H 2.452563 5.673174 7.858829 5.650789 4.814355 47 H 5.841285 9.624506 11.476480 3.491788 8.915031 48 H 4.846974 7.564632 9.741279 3.491320 7.218859 11 12 13 14 15 11 C 0.000000 12 C 2.545790 0.000000 13 C 2.521517 2.529667 0.000000 14 C 1.529886 3.905337 3.046733 0.000000 15 C 1.504886 2.922803 3.872990 2.486496 0.000000 16 C 3.126986 3.127178 1.394618 3.742901 4.479203 17 C 3.587803 3.619790 1.396745 3.647567 4.924794 18 C 3.672768 4.476407 5.905068 4.276845 2.219346 19 C 4.412107 4.423369 2.449940 4.761940 5.817800 20 C 4.754839 4.790328 2.441057 4.682443 6.174991 21 C 4.901074 2.531402 3.609721 6.103114 5.452338 22 C 3.912984 4.605739 6.200429 4.753878 2.437856 23 C 5.064037 5.089936 2.796575 5.136362 6.526526 24 C 4.937921 5.600989 7.036091 5.330049 3.582731 25 C 5.629225 3.474365 4.256683 6.554106 6.120892 26 C 6.165118 6.745897 8.335831 6.596350 4.726403 27 C 5.220264 5.843235 7.039113 5.385760 4.121954 28 C 7.356815 7.873517 9.435628 7.673457 5.973839 29 C 6.581801 7.112529 8.307047 6.656431 5.506363 30 C 7.540417 8.038122 9.427634 7.703906 6.304394 31 C 8.914669 9.360030 10.724647 9.010391 7.714599 32 H 1.094497 2.799952 2.639179 2.150237 2.108119 33 H 2.784142 1.092958 3.465546 4.149920 2.573511 34 H 2.778638 1.089656 2.819591 4.238308 3.174361 35 H 2.163590 4.195883 3.514749 1.090885 2.740550 36 H 2.171143 4.229917 2.664682 1.092996 3.441575 37 H 2.163406 4.702466 3.990318 1.092950 2.720712 38 H 3.225664 2.408304 2.728800 3.800419 3.744411 39 H 3.793620 3.834612 2.129014 3.707491 4.956602 40 H 5.112288 5.117607 3.426011 5.517348 6.453525 41 H 5.648324 5.690735 3.426922 5.411651 7.037306 42 H 5.097105 2.872742 3.895117 6.377708 5.660760 43 H 4.948085 5.483734 7.205839 5.794766 3.498357 44 H 6.473503 4.457319 5.063660 7.268693 6.944325 45 H 6.348804 6.925049 8.609013 6.895052 4.854321 46 H 4.568585 5.232588 6.185748 4.634887 3.714697 47 H 8.295734 8.779974 10.423153 8.644687 6.870292 48 H 7.047376 7.539614 8.551314 6.992809 6.138919 16 17 18 19 20 16 C 0.000000 17 C 2.370952 0.000000 18 C 6.640612 6.810452 0.000000 19 C 1.384334 2.782626 7.997021 0.000000 20 C 2.757779 1.390756 8.143569 2.424726 0.000000 21 C 3.828977 4.225788 6.852906 4.583954 4.924376 22 C 6.672243 7.299901 1.372501 8.025762 8.568048 23 C 2.367833 2.385667 8.641655 1.386929 1.386099 24 C 7.911487 7.780322 1.469739 9.257310 9.145379 25 C 4.998219 4.308076 7.202732 5.683840 5.070566 26 C 9.131402 9.141811 2.508572 10.492056 10.504339 27 C 8.099049 7.547708 2.481622 9.392454 8.912797 28 C 10.323751 10.129395 3.777196 11.675201 11.503187 29 C 9.418997 8.710805 3.760150 10.693508 10.063672 30 C 10.457747 9.941474 4.269487 11.771852 11.308462 31 C 11.801472 11.154758 5.697686 13.099810 12.510509 32 H 2.711028 3.885684 4.307530 3.952071 4.849115 33 H 4.151054 4.480912 3.645531 5.480753 5.740031 34 H 2.904828 4.095810 4.854805 4.171951 5.090206 35 H 4.484519 3.845661 4.085661 5.497531 4.975648 36 H 3.254122 3.028405 5.342989 4.034191 3.844331 37 H 4.451392 4.653642 4.299673 5.410159 5.579031 38 H 4.030622 2.876410 4.919629 5.081929 4.201484 39 H 3.350583 1.084231 6.598749 3.866787 2.149677 40 H 2.152437 3.866085 8.649662 1.083512 3.410952 41 H 3.841979 2.165749 8.911417 3.400274 1.084295 42 H 3.730284 4.696927 7.165853 4.404035 5.262178 43 H 7.599199 8.341147 2.218497 8.943414 9.598023 44 H 5.893194 4.873293 7.880500 6.483425 5.547815 45 H 9.261464 9.540411 2.741112 10.626596 10.879075 46 H 7.326544 6.581735 2.668447 8.574492 7.934475 47 H 11.260129 11.162418 4.653079 12.621029 12.535638 48 H 9.752332 8.786136 4.628738 10.970110 10.103457 21 22 23 24 25 21 C 0.000000 22 C 6.921646 0.000000 23 C 5.060174 8.861589 0.000000 24 C 7.840362 2.536805 9.785517 0.000000 25 C 2.093074 7.632554 5.689907 7.879467 0.000000 26 C 8.914217 3.024433 11.093567 1.402606 9.019708 27 C 7.963365 3.773289 9.727673 1.403032 7.648150 28 C 9.943315 4.406460 12.190601 2.423478 9.830793 29 C 9.097506 4.953954 10.956404 2.424692 8.584351 30 C 10.030464 5.213048 12.133284 2.799940 9.636583 31 C 11.252426 6.617358 13.398781 4.228156 10.705631 32 H 4.942114 4.213764 4.849909 5.687247 6.032335 33 H 3.208868 3.822952 6.132592 4.684416 3.863293 34 H 2.650401 4.677898 5.094232 6.118913 4.139353 35 H 6.382215 4.858610 5.677680 4.888881 6.496153 36 H 6.110776 5.779036 4.260627 6.392569 6.564412 37 H 6.990743 4.633944 5.889442 5.361225 7.573414 38 H 3.622922 5.654611 5.118295 5.608889 3.079848 39 H 4.561163 7.276217 3.373834 7.397341 4.171970 40 H 5.136353 8.529326 2.162222 9.975229 6.466807 41 H 5.679065 9.439762 2.144290 9.814313 5.502196 42 H 1.081335 7.033623 5.112202 8.271541 3.153043 43 H 7.667707 1.080871 9.840385 2.945054 8.439519 44 H 3.138921 8.426916 6.302806 8.409361 1.081621 45 H 9.093302 2.727751 11.347010 2.164013 9.425334 46 H 7.326603 4.036762 8.813189 2.146501 6.912148 47 H 10.814039 5.067178 13.186042 3.407032 10.758618 48 H 9.399316 5.896289 11.099751 3.408790 8.660348 26 27 28 29 30 26 C 0.000000 27 C 2.415336 0.000000 28 C 1.384206 2.788884 0.000000 29 C 2.789877 1.384886 2.427686 0.000000 30 C 2.411012 2.410054 1.402719 1.401383 0.000000 31 C 3.715963 3.716276 2.451356 2.451622 1.428217 32 H 6.804082 6.142187 8.072007 7.520338 8.389813 33 H 5.771974 4.991149 6.877588 6.234646 7.081271 34 H 7.159914 6.559632 8.376641 7.868240 8.694278 35 H 6.215871 4.691894 7.158768 5.877434 7.017797 36 H 7.677532 6.370025 8.738150 7.609232 8.712746 37 H 6.504737 5.571875 7.606025 6.821396 7.748442 38 H 6.940059 5.253434 7.793399 6.330925 7.532183 39 H 8.786233 6.986242 9.665031 8.055455 9.344118 40 H 11.152572 10.218483 12.385311 11.547741 12.571216 41 H 11.197228 9.450206 12.121387 10.520791 11.817867 42 H 9.282431 8.551649 10.392639 9.743404 10.606760 43 H 2.916462 4.316901 4.250070 5.315358 5.291576 44 H 9.545778 8.024882 10.240710 8.833877 9.917884 45 H 1.085011 3.404821 2.130910 3.874788 3.388372 46 H 3.393193 1.084036 3.872824 2.147495 3.397102 47 H 2.146539 3.873690 1.084821 3.410124 2.159266 48 H 3.874909 2.148031 3.410320 1.085044 2.157886 31 32 33 34 35 31 C 0.000000 32 H 9.789869 0.000000 33 H 8.400580 3.218241 0.000000 34 H 10.054383 2.597953 1.779658 0.000000 35 H 8.260481 3.057892 4.278966 4.757641 0.000000 36 H 9.992349 2.499137 4.710360 4.511326 1.776653 37 H 9.058450 2.474280 4.851442 4.882345 1.774641 38 H 8.699296 4.033410 2.615611 3.455795 3.508616 39 H 10.488010 4.356820 4.504910 4.543356 3.587409 40 H 13.926422 4.463275 6.164527 4.663685 6.352152 41 H 12.955227 5.838559 6.589421 6.083905 5.555462 42 H 11.875630 4.905473 3.600731 2.552126 6.816893 43 H 6.624876 5.147948 4.660073 5.462094 5.915103 44 H 10.886531 6.964295 4.754751 5.191340 7.087542 45 H 4.580241 6.832693 5.962658 7.180648 6.674675 46 H 4.596103 5.576107 4.504000 6.041879 3.843928 47 H 2.673863 8.948908 7.763296 9.219533 8.175285 48 H 2.674341 8.051911 6.730501 8.386667 6.101324 36 37 38 39 40 36 H 0.000000 37 H 1.772643 0.000000 38 H 4.002759 4.834551 0.000000 39 H 3.243703 4.770392 2.363258 0.000000 40 H 4.814781 6.027815 6.066248 4.950200 0.000000 41 H 4.543744 6.310090 4.743506 2.502403 4.298878 42 H 6.361824 7.166546 4.456866 5.221959 4.742542 43 H 6.815387 5.595050 6.647335 8.335483 9.381696 44 H 7.254902 8.317556 3.606801 4.565732 7.302739 45 H 7.982167 6.706991 7.464349 9.296234 11.198673 46 H 5.545352 4.970137 4.342100 5.966248 9.451994 47 H 9.721193 8.514947 8.824014 10.723564 13.294077 48 H 7.860575 7.242300 6.419880 8.025322 11.881909 41 42 43 44 45 41 H 0.000000 42 H 6.108436 0.000000 43 H 10.487567 7.713558 0.000000 44 H 5.789559 4.170455 9.233066 0.000000 45 H 11.644235 9.342064 2.255987 10.035906 0.000000 46 H 8.426533 7.973876 4.787328 7.266978 4.296426 47 H 13.175023 11.219091 4.699943 11.174646 2.454280 48 H 10.454935 10.131585 6.337305 8.788556 4.959793 46 47 48 46 H 0.000000 47 H 4.957640 0.000000 48 H 2.481547 4.305556 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2715690 0.0628228 0.0596964 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.2965621888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.011122 -0.010919 -0.011819 Rot= 0.999999 0.000871 0.000184 -0.000709 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2431 780. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1443 731. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75063672 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 0.000100404 -0.000002617 -0.000356380 2 9 -0.000556947 0.001068627 -0.000235642 3 9 -0.000774471 -0.000158134 -0.000203799 4 8 0.000755811 -0.002594222 0.000146443 5 7 -0.000466740 0.000688586 0.000006410 6 7 0.000849920 0.000469114 -0.000506808 7 7 -0.000214163 0.000042209 -0.000449935 8 7 -0.000942165 0.001564542 0.000140987 9 7 0.000162892 0.000015130 -0.000019256 10 6 -0.000169063 -0.001062139 -0.000229579 11 6 -0.000068845 0.000676560 0.000096952 12 6 0.000770011 -0.000704308 -0.000627440 13 6 -0.000168439 0.000249014 -0.000260584 14 6 0.000219166 0.000395486 0.000165314 15 6 -0.000432476 -0.000025740 0.000507542 16 6 0.000255927 -0.000378153 0.000906299 17 6 0.000267835 0.000545565 0.000741316 18 6 -0.000217141 -0.000253974 -0.000514906 19 6 -0.000479918 -0.000026469 -0.000294384 20 6 -0.000564862 0.000012174 -0.000137096 21 6 0.000752858 0.000006233 -0.001348125 22 6 -0.000219807 -0.000000923 0.000271862 23 6 0.001254185 0.000261320 0.000413160 24 6 -0.000367211 0.000069850 -0.000300242 25 6 -0.000598256 -0.001091948 0.001897084 26 6 -0.000120134 -0.000022135 0.000035671 27 6 -0.000151315 -0.000357384 0.000851726 28 6 0.000242345 0.000139959 -0.000317483 29 6 0.000308768 0.000153091 -0.000274833 30 6 -0.000016933 -0.000117576 0.000362559 31 6 -0.000140415 0.000037799 -0.000119669 32 1 0.000539265 -0.000014380 -0.000454928 33 1 0.000031371 0.000000139 0.000362737 34 1 -0.000474255 -0.000231602 0.000198663 35 1 0.000052944 -0.000103053 -0.000314198 36 1 0.000113643 -0.000044501 -0.000005525 37 1 0.000092182 -0.000020631 -0.000054859 38 1 0.000847270 0.001241618 0.000291352 39 1 -0.000362193 -0.000469616 -0.000364610 40 1 0.000068752 -0.000030047 -0.000012175 41 1 0.000125479 0.000004419 0.000051780 42 1 0.000006606 0.000150700 -0.000114239 43 1 -0.000186919 0.000020977 0.000035782 44 1 -0.000050007 -0.000146241 0.000151754 45 1 0.000054722 0.000049047 -0.000081712 46 1 -0.000034519 0.000046062 -0.000128564 47 1 -0.000065925 -0.000006777 -0.000024208 48 1 -0.000029236 -0.000045650 0.000115784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594222 RMS 0.000509602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002177209 RMS 0.000522746 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.41D-05 DEPred=-3.55D-04 R=-9.59D-02 Trust test=-9.59D-02 RLast= 2.86D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00259 0.00377 0.00620 0.00719 Eigenvalues --- 0.01081 0.01168 0.01254 0.01390 0.01693 Eigenvalues --- 0.01697 0.01697 0.01697 0.01791 0.01796 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02165 0.02180 0.02181 0.02182 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02268 Eigenvalues --- 0.02269 0.02279 0.02285 0.02372 0.02403 Eigenvalues --- 0.02498 0.02543 0.02574 0.03708 0.04587 Eigenvalues --- 0.04835 0.05030 0.05432 0.05616 0.05689 Eigenvalues --- 0.05776 0.06470 0.06927 0.09239 0.12694 Eigenvalues --- 0.14598 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 0.16015 0.16894 Eigenvalues --- 0.16952 0.17840 0.18360 0.21557 0.22050 Eigenvalues --- 0.22361 0.22704 0.23339 0.23619 0.23791 Eigenvalues --- 0.23945 0.24080 0.24564 0.24663 0.24991 Eigenvalues --- 0.24995 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26402 0.27569 0.28037 0.29199 Eigenvalues --- 0.29472 0.29839 0.32018 0.33308 0.34165 Eigenvalues --- 0.34431 0.34451 0.34456 0.34719 0.34822 Eigenvalues --- 0.35320 0.35398 0.35409 0.35436 0.35475 Eigenvalues --- 0.35510 0.35601 0.35808 0.35826 0.35865 Eigenvalues --- 0.35940 0.38816 0.40952 0.41655 0.42415 Eigenvalues --- 0.42835 0.43089 0.44604 0.45460 0.45478 Eigenvalues --- 0.46706 0.46742 0.47276 0.47546 0.47685 Eigenvalues --- 0.47791 0.48126 0.48241 0.48970 0.52062 Eigenvalues --- 0.52234 0.53693 0.55380 0.56696 0.58418 Eigenvalues --- 0.60953 0.65037 1.26291 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.56922398D-04. DidBck=T Rises=T En-DIIS coefs: 0.48798 0.51202 Iteration 1 RMS(Cart)= 0.06623777 RMS(Int)= 0.00103556 Iteration 2 RMS(Cart)= 0.00194904 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30450 -0.00042 0.00149 -0.00341 -0.00193 3.30257 R2 3.23398 -0.00035 0.00170 -0.00370 -0.00200 3.23198 R3 2.55360 -0.00061 0.00178 -0.00385 -0.00207 2.55153 R4 2.52867 0.00082 -0.00204 0.00447 0.00243 2.53111 R5 2.65269 -0.00003 -0.00287 0.00535 0.00247 2.65517 R6 1.84457 0.00102 -0.00002 0.00095 0.00093 1.84550 R7 2.55132 -0.00061 -0.00151 0.00235 0.00084 2.55216 R8 2.73393 0.00168 -0.00063 0.00320 0.00257 2.73651 R9 2.53460 0.00021 0.00198 -0.00353 -0.00154 2.53306 R10 2.45208 0.00068 -0.00197 0.00417 0.00220 2.45428 R11 2.60174 -0.00036 -0.00160 0.00266 0.00106 2.60280 R12 2.49942 0.00046 0.00078 -0.00111 -0.00033 2.49910 R13 2.50056 -0.00016 -0.00319 0.00583 0.00264 2.50320 R14 2.55666 -0.00080 -0.00157 0.00223 0.00066 2.55732 R15 2.19700 0.00015 -0.00064 0.00125 0.00061 2.19761 R16 2.95181 -0.00088 -0.00133 0.00095 -0.00038 2.95144 R17 2.92205 0.00024 -0.00078 0.00186 0.00108 2.92313 R18 2.89795 0.00057 -0.00020 0.00130 0.00109 2.89904 R19 2.89107 0.00003 -0.00050 0.00098 0.00048 2.89155 R20 2.84382 -0.00039 -0.00125 0.00177 0.00052 2.84435 R21 2.06830 -0.00063 0.00088 -0.00250 -0.00162 2.06668 R22 2.06539 0.00009 0.00037 -0.00057 -0.00020 2.06519 R23 2.05915 0.00044 0.00063 -0.00059 0.00004 2.05920 R24 2.63545 0.00056 -0.00047 0.00147 0.00100 2.63645 R25 2.63947 -0.00003 -0.00073 0.00136 0.00063 2.64009 R26 2.06147 0.00021 -0.00007 0.00042 0.00035 2.06182 R27 2.06546 -0.00010 0.00011 -0.00034 -0.00023 2.06524 R28 2.06538 0.00004 0.00019 -0.00030 -0.00011 2.06526 R29 2.61601 0.00020 -0.00013 0.00045 0.00032 2.61633 R30 2.62815 0.00020 -0.00030 0.00075 0.00045 2.62860 R31 2.04890 -0.00016 0.00012 -0.00043 -0.00031 2.04859 R32 2.59365 0.00033 0.00011 0.00008 0.00019 2.59384 R33 2.77740 -0.00020 -0.00025 0.00021 -0.00004 2.77736 R34 2.62092 -0.00037 -0.00003 -0.00031 -0.00035 2.62057 R35 2.04754 -0.00004 -0.00023 0.00038 0.00015 2.04769 R36 2.61935 -0.00029 -0.00015 -0.00003 -0.00018 2.61916 R37 2.04902 -0.00009 -0.00023 0.00032 0.00009 2.04911 R38 2.04343 -0.00016 0.00007 -0.00033 -0.00026 2.04317 R39 2.04255 -0.00009 -0.00042 0.00066 0.00025 2.04280 R40 2.65054 0.00010 -0.00124 0.00243 0.00118 2.65173 R41 2.65135 -0.00055 -0.00164 0.00250 0.00086 2.65220 R42 2.04397 -0.00021 -0.00044 0.00056 0.00012 2.04408 R43 2.61577 0.00025 0.00026 -0.00024 0.00002 2.61579 R44 2.05037 -0.00009 0.00049 -0.00104 -0.00055 2.04983 R45 2.61705 0.00031 0.00048 -0.00061 -0.00013 2.61693 R46 2.04853 0.00010 0.00058 -0.00095 -0.00037 2.04816 R47 2.65075 -0.00029 -0.00129 0.00213 0.00083 2.65159 R48 2.05001 -0.00007 0.00007 -0.00022 -0.00015 2.04986 R49 2.64823 -0.00008 -0.00088 0.00157 0.00069 2.64892 R50 2.05044 -0.00013 -0.00004 -0.00009 -0.00013 2.05030 R51 2.69894 0.00009 0.00135 -0.00243 -0.00108 2.69786 A1 1.56355 -0.00004 -0.00165 0.00295 0.00130 1.56484 A2 1.87194 0.00064 0.00103 -0.00007 0.00097 1.87291 A3 2.09497 0.00192 0.00030 0.00302 0.00332 2.09829 A4 1.91109 -0.00063 -0.00103 0.00072 -0.00031 1.91079 A5 2.27615 -0.00129 0.00063 -0.00357 -0.00294 2.27321 A6 1.95712 -0.00042 0.00083 -0.00223 -0.00141 1.95571 A7 1.79585 -0.00056 -0.00267 0.00390 0.00123 1.79708 A8 1.79601 -0.00161 -0.00377 0.00373 -0.00004 1.79598 A9 1.87998 -0.00218 -0.00333 -0.00115 -0.00449 1.87550 A10 1.90462 0.00138 0.00010 0.00353 0.00363 1.90825 A11 1.92778 0.00096 0.00269 0.00014 0.00283 1.93061 A12 1.91940 0.00026 0.00009 -0.00125 -0.00115 1.91825 A13 1.90388 0.00173 0.00064 0.00361 0.00424 1.90812 A14 1.92761 -0.00215 -0.00026 -0.00479 -0.00505 1.92256 A15 1.94126 0.00012 -0.00222 0.00395 0.00175 1.94301 A16 1.97134 -0.00032 -0.00304 0.00391 0.00088 1.97222 A17 1.85306 0.00025 0.00167 -0.00076 0.00090 1.85396 A18 1.92045 -0.00005 -0.00128 0.00114 -0.00012 1.92034 A19 1.90075 -0.00000 0.00398 -0.00641 -0.00244 1.89831 A20 1.87336 0.00002 0.00141 -0.00262 -0.00122 1.87214 A21 1.94276 0.00198 0.00115 0.00231 0.00344 1.94620 A22 1.89020 0.00007 0.00279 -0.00038 0.00239 1.89259 A23 1.88176 -0.00130 -0.00117 -0.00458 -0.00575 1.87601 A24 1.89366 -0.00028 -0.00197 0.00629 0.00431 1.89797 A25 1.94769 -0.00071 -0.00177 -0.00104 -0.00280 1.94488 A26 1.90677 0.00025 0.00114 -0.00274 -0.00159 1.90518 A27 2.14873 -0.00039 0.00101 -0.00264 -0.00165 2.14708 A28 2.10477 0.00067 -0.00091 0.00294 0.00201 2.10677 A29 2.02965 -0.00028 -0.00010 -0.00021 -0.00032 2.02933 A30 1.92271 0.00034 -0.00347 0.00752 0.00404 1.92675 A31 1.93097 0.00004 0.00017 -0.00020 -0.00002 1.93095 A32 1.92033 -0.00001 0.00099 -0.00192 -0.00093 1.91939 A33 1.90039 -0.00018 0.00077 -0.00188 -0.00111 1.89929 A34 1.89729 -0.00017 0.00054 -0.00150 -0.00096 1.89633 A35 1.89147 -0.00004 0.00108 -0.00221 -0.00113 1.89034 A36 1.98140 0.00027 0.00073 -0.00083 -0.00009 1.98131 A37 2.11089 -0.00039 0.00047 -0.00167 -0.00118 2.10971 A38 2.19053 0.00012 -0.00109 0.00223 0.00114 2.19167 A39 2.08214 0.00018 0.00016 0.00002 0.00017 2.08230 A40 2.04254 -0.00019 -0.00019 -0.00002 -0.00022 2.04232 A41 2.15850 0.00001 0.00004 0.00003 0.00006 2.15856 A42 2.13383 0.00010 -0.00023 0.00064 0.00042 2.13424 A43 2.05363 0.00047 -0.00221 0.00551 0.00330 2.05693 A44 2.09572 -0.00057 0.00243 -0.00616 -0.00374 2.09198 A45 2.00045 0.00012 -0.00052 0.00118 0.00066 2.00111 A46 2.07744 -0.00019 -0.00256 0.00445 0.00189 2.07933 A47 2.20529 0.00006 0.00307 -0.00562 -0.00255 2.20274 A48 2.04888 -0.00001 0.00063 -0.00124 -0.00060 2.04828 A49 2.11090 -0.00004 0.00044 -0.00092 -0.00048 2.11041 A50 2.12341 0.00005 -0.00107 0.00216 0.00108 2.12449 A51 2.06712 0.00002 0.00105 -0.00200 -0.00096 2.06616 A52 2.12241 -0.00012 0.00063 -0.00146 -0.00083 2.12158 A53 2.09366 0.00009 -0.00168 0.00346 0.00179 2.09544 A54 1.92403 0.00137 0.00310 -0.00306 0.00004 1.92407 A55 2.14419 -0.00057 -0.00068 0.00024 -0.00044 2.14375 A56 2.21495 -0.00081 -0.00242 0.00280 0.00037 2.21532 A57 1.92223 0.00007 0.00061 -0.00108 -0.00046 1.92177 A58 2.10837 -0.00020 0.00041 -0.00127 -0.00085 2.10752 A59 2.25256 0.00012 -0.00102 0.00234 0.00132 2.25388 A60 2.06962 -0.00008 0.00040 -0.00085 -0.00045 2.06917 A61 2.08518 -0.00008 0.00099 -0.00196 -0.00096 2.08422 A62 2.12838 0.00016 -0.00139 0.00281 0.00142 2.12980 A63 2.12378 0.00028 0.00266 -0.00444 -0.00179 2.12200 A64 2.08538 -0.00012 -0.00239 0.00426 0.00187 2.08725 A65 2.07402 -0.00016 -0.00027 0.00019 -0.00008 2.07394 A66 1.99776 0.00143 0.00435 -0.00529 -0.00094 1.99682 A67 2.12495 -0.00068 -0.00156 0.00159 0.00003 2.12498 A68 2.16046 -0.00074 -0.00279 0.00370 0.00092 2.16137 A69 2.10885 0.00008 0.00029 -0.00038 -0.00008 2.10877 A70 2.10069 0.00002 -0.00090 0.00176 0.00086 2.10155 A71 2.07361 -0.00010 0.00060 -0.00138 -0.00078 2.07284 A72 2.10922 0.00014 -0.00092 0.00198 0.00106 2.11028 A73 2.07285 0.00003 -0.00230 0.00446 0.00216 2.07501 A74 2.10111 -0.00017 0.00322 -0.00644 -0.00322 2.09789 A75 2.09074 0.00000 0.00114 -0.00211 -0.00097 2.08977 A76 2.09946 -0.00002 0.00160 -0.00307 -0.00146 2.09800 A77 2.09298 0.00002 -0.00274 0.00518 0.00243 2.09542 A78 2.09018 0.00002 0.00225 -0.00419 -0.00194 2.08824 A79 2.10061 -0.00004 0.00037 -0.00078 -0.00041 2.10020 A80 2.09239 0.00002 -0.00262 0.00497 0.00235 2.09474 A81 2.09334 -0.00008 -0.00249 0.00451 0.00202 2.09536 A82 2.09392 0.00013 0.00073 -0.00113 -0.00040 2.09352 A83 2.09592 -0.00004 0.00176 -0.00338 -0.00162 2.09431 A84 3.14287 -0.00013 -0.00131 -0.00109 -0.00241 3.14046 A85 3.14079 0.00003 0.00019 0.00055 0.00073 3.14152 D1 0.00584 0.00005 0.00025 0.00083 0.00108 0.00692 D2 3.11999 0.00004 0.00560 -0.00913 -0.00353 3.11646 D3 -0.00265 -0.00009 -0.00123 0.00004 -0.00119 -0.00385 D4 3.13260 -0.00005 -0.00074 0.00011 -0.00062 3.13198 D5 -2.80587 0.00114 0.01445 -0.00699 0.00746 -2.79841 D6 -0.72261 0.00097 0.01269 -0.00717 0.00552 -0.71709 D7 1.39963 -0.00019 0.01415 -0.01074 0.00341 1.40305 D8 3.09694 0.00008 0.00082 0.00098 0.00182 3.09876 D9 -0.00211 0.00015 0.00287 -0.00251 0.00038 -0.00173 D10 -1.00498 -0.00032 -0.00028 0.00040 0.00012 -1.00486 D11 1.07532 0.00056 -0.00024 0.00926 0.00902 1.08434 D12 3.13658 0.00018 0.00198 0.00331 0.00529 -3.14132 D13 2.08393 -0.00035 -0.00287 0.00490 0.00203 2.08596 D14 -2.11895 0.00053 -0.00283 0.01376 0.01093 -2.10802 D15 -0.05769 0.00015 -0.00061 0.00781 0.00720 -0.05049 D16 -0.00294 -0.00019 -0.00308 0.00193 -0.00114 -0.00408 D17 -3.13883 0.00000 -0.00337 0.00596 0.00259 -3.13624 D18 -3.09615 -0.00023 -0.00073 -0.00227 -0.00299 -3.09914 D19 0.05115 -0.00003 -0.00102 0.00176 0.00074 0.05189 D20 -0.00727 0.00001 0.00081 -0.00145 -0.00063 -0.00791 D21 -3.11995 0.00003 -0.00485 0.00912 0.00428 -3.11567 D22 0.00525 -0.00009 -0.00183 0.00151 -0.00032 0.00493 D23 -3.13318 -0.00001 0.00025 -0.00048 -0.00022 -3.13340 D24 0.00658 -0.00005 -0.00184 0.00234 0.00050 0.00708 D25 -3.14134 -0.00003 -0.00162 0.00248 0.00086 -3.14048 D26 0.00648 0.00015 0.00178 -0.00044 0.00134 0.00782 D27 -3.14111 -0.00006 0.00210 -0.00469 -0.00258 3.13950 D28 -0.00831 -0.00006 0.00009 -0.00124 -0.00116 -0.00946 D29 3.13975 -0.00008 -0.00014 -0.00138 -0.00152 3.13823 D30 -0.94642 0.00013 0.02917 -0.03326 -0.00408 -0.95051 D31 1.22306 -0.00009 0.02351 -0.02571 -0.00220 1.22086 D32 -3.01166 -0.00007 0.02460 -0.02723 -0.00263 -3.01430 D33 -3.02025 -0.00039 0.03096 -0.03613 -0.00516 -3.02541 D34 -0.85077 -0.00061 0.02530 -0.02857 -0.00328 -0.85404 D35 1.19770 -0.00060 0.02639 -0.03010 -0.00371 1.19399 D36 1.14646 0.00100 0.03082 -0.03172 -0.00090 1.14556 D37 -2.96725 0.00078 0.02516 -0.02417 0.00098 -2.96626 D38 -0.91878 0.00079 0.02625 -0.02570 0.00055 -0.91823 D39 1.12466 0.00187 0.02690 0.03566 0.06257 1.18723 D40 -0.95357 0.00078 0.02403 0.03077 0.05479 -0.89878 D41 -3.05527 0.00109 0.02498 0.03070 0.05568 -2.99959 D42 -3.09988 0.00021 0.02297 0.03563 0.05860 -3.04128 D43 1.10507 -0.00089 0.02010 0.03074 0.05082 1.15589 D44 -0.99664 -0.00058 0.02105 0.03067 0.05172 -0.94492 D45 -0.99768 0.00115 0.02366 0.03625 0.05991 -0.93776 D46 -3.07591 0.00006 0.02079 0.03135 0.05213 -3.02378 D47 1.10557 0.00037 0.02174 0.03128 0.05303 1.15859 D48 3.13839 0.00025 0.03699 0.02721 0.06421 -3.08059 D49 0.00666 -0.00010 0.03689 0.01607 0.05296 0.05963 D50 1.07527 0.00129 0.03907 0.02635 0.06541 1.14068 D51 -2.05646 0.00094 0.03897 0.01520 0.05417 -2.00229 D52 -1.03621 0.00120 0.03871 0.02858 0.06729 -0.96892 D53 2.11525 0.00085 0.03861 0.01743 0.05605 2.17130 D54 1.13195 -0.00027 -0.00550 0.00451 -0.00098 1.13096 D55 -0.97023 -0.00029 -0.00431 0.00208 -0.00223 -0.97246 D56 -3.05974 -0.00027 -0.00640 0.00619 -0.00021 -3.05995 D57 -1.06603 0.00010 0.00098 -0.00430 -0.00333 -1.06935 D58 3.11498 0.00007 0.00217 -0.00674 -0.00457 3.11041 D59 1.02547 0.00010 0.00008 -0.00263 -0.00255 1.02292 D60 -3.11496 0.00010 -0.00234 0.00198 -0.00036 -3.11531 D61 1.06606 0.00008 -0.00115 -0.00046 -0.00160 1.06445 D62 -1.02346 0.00010 -0.00324 0.00365 0.00042 -1.02304 D63 1.93513 0.00007 -0.00034 0.00057 0.00023 1.93536 D64 -1.23738 0.00006 0.00571 -0.01071 -0.00499 -1.24237 D65 -2.16723 -0.00006 -0.00643 0.00954 0.00310 -2.16414 D66 0.94345 -0.00006 -0.00039 -0.00174 -0.00213 0.94132 D67 -0.10136 -0.00008 -0.00155 0.00095 -0.00060 -0.10196 D68 3.00932 -0.00008 0.00450 -0.01033 -0.00582 3.00350 D69 -0.00321 0.00045 0.00397 -0.00053 0.00345 0.00025 D70 -3.13854 -0.00016 0.00063 -0.00647 -0.00582 3.13883 D71 3.12891 0.00079 0.00406 0.01019 0.01425 -3.14003 D72 -0.00642 0.00019 0.00072 0.00425 0.00497 -0.00144 D73 3.13799 0.00011 -0.00088 0.00596 0.00508 -3.14011 D74 0.00051 0.00040 0.00180 0.00728 0.00910 0.00961 D75 0.00562 -0.00022 -0.00098 -0.00444 -0.00542 0.00019 D76 -3.13187 0.00007 0.00170 -0.00312 -0.00140 -3.13327 D77 -3.13267 -0.00063 -0.00347 -0.00693 -0.01039 3.14012 D78 0.00797 -0.00051 -0.00281 -0.00543 -0.00823 -0.00026 D79 0.00279 -0.00004 -0.00020 -0.00111 -0.00132 0.00148 D80 -3.13975 0.00008 0.00046 0.00039 0.00084 -3.13891 D81 -0.00136 0.00010 0.00072 0.00156 0.00229 0.00092 D82 3.14058 0.00014 0.00059 0.00236 0.00295 -3.13966 D83 3.13603 -0.00019 -0.00205 0.00024 -0.00180 3.13423 D84 -0.00522 -0.00015 -0.00218 0.00103 -0.00113 -0.00635 D85 -0.00076 0.00012 0.00198 -0.00087 0.00112 0.00036 D86 -3.13534 0.00007 0.00144 -0.00093 0.00050 -3.13484 D87 3.13740 0.00004 -0.00031 0.00132 0.00102 3.13842 D88 0.00282 -0.00000 -0.00085 0.00125 0.00040 0.00322 D89 -3.02520 -0.00008 0.00033 -0.00306 -0.00273 -3.02793 D90 0.11718 -0.00009 0.00062 -0.00383 -0.00321 0.11398 D91 0.11996 0.00000 0.00271 -0.00532 -0.00262 0.11734 D92 -3.02084 -0.00001 0.00299 -0.00609 -0.00310 -3.02394 D93 -3.14123 -0.00001 -0.00039 0.00063 0.00023 -3.14100 D94 0.00193 -0.00009 -0.00011 -0.00207 -0.00218 -0.00025 D95 0.00132 -0.00013 -0.00106 -0.00088 -0.00194 -0.00062 D96 -3.13870 -0.00021 -0.00077 -0.00358 -0.00436 3.14013 D97 3.14057 -0.00002 0.00015 -0.00087 -0.00073 3.13984 D98 -0.00261 0.00006 -0.00014 0.00185 0.00171 -0.00090 D99 -0.00136 -0.00006 0.00027 -0.00166 -0.00138 -0.00274 D100 3.13865 0.00002 -0.00002 0.00106 0.00105 3.13970 D101 -3.13541 -0.00001 0.00056 -0.00132 -0.00076 -3.13617 D102 0.01458 -0.00001 0.00147 -0.00305 -0.00158 0.01301 D103 0.00539 -0.00000 0.00027 -0.00055 -0.00028 0.00511 D104 -3.12780 -0.00000 0.00119 -0.00229 -0.00110 -3.12890 D105 3.13668 0.00001 -0.00080 0.00174 0.00094 3.13762 D106 -0.00293 0.00001 -0.00087 0.00183 0.00096 -0.00197 D107 -0.00415 0.00000 -0.00052 0.00100 0.00048 -0.00367 D108 3.13944 0.00000 -0.00059 0.00108 0.00049 3.13993 D109 -0.00295 0.00000 0.00017 -0.00030 -0.00013 -0.00308 D110 -3.14046 0.00000 0.00041 -0.00068 -0.00027 -3.14073 D111 3.13036 0.00000 -0.00074 0.00142 0.00068 3.13105 D112 -0.00714 0.00001 -0.00050 0.00104 0.00054 -0.00660 D113 0.00049 0.00000 0.00032 -0.00059 -0.00026 0.00022 D114 -3.13943 -0.00001 -0.00000 -0.00013 -0.00013 -3.13956 D115 3.14006 0.00000 0.00039 -0.00066 -0.00027 3.13979 D116 0.00014 -0.00000 0.00006 -0.00020 -0.00014 0.00000 D117 -0.00080 0.00000 -0.00037 0.00072 0.00035 -0.00045 D118 -3.14103 0.00001 0.00001 0.00023 0.00024 -3.14078 D119 3.13672 -0.00000 -0.00060 0.00108 0.00048 3.13721 D120 -0.00350 0.00001 -0.00021 0.00059 0.00038 -0.00313 D121 0.00203 -0.00000 0.00013 -0.00028 -0.00016 0.00187 D122 -3.14093 -0.00001 -0.00026 0.00022 -0.00005 -3.14098 D123 -3.14123 0.00000 0.00045 -0.00075 -0.00029 -3.14153 D124 -0.00101 -0.00001 0.00006 -0.00025 -0.00018 -0.00119 Item Value Threshold Converged? Maximum Force 0.002177 0.000002 NO RMS Force 0.000523 0.000001 NO Maximum Displacement 0.439473 0.000006 NO RMS Displacement 0.066470 0.000004 NO Predicted change in Energy=-3.446523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.777370 -1.673446 2.588476 2 9 0 -3.589390 -1.073806 1.731555 3 9 0 -6.972230 -1.101141 -1.495493 4 8 0 -0.843269 0.298894 -1.232247 5 7 0 -2.173294 2.039509 0.743626 6 7 0 1.558729 -1.012864 0.242039 7 7 0 -1.868657 2.760771 -0.356803 8 7 0 -3.597714 3.698125 0.734596 9 7 0 8.664107 0.897404 -1.705740 10 6 0 -1.546879 -0.194917 -0.120825 11 6 0 -0.878840 -1.544035 0.295020 12 6 0 -1.448203 0.821759 1.040806 13 6 0 -3.017039 -0.445869 -0.480178 14 6 0 -0.811424 -2.518028 -0.883168 15 6 0 0.490556 -1.362542 0.892793 16 6 0 -3.965497 -0.870123 0.450881 17 6 0 -3.475310 -0.253073 -1.785797 18 6 0 2.667626 -0.962013 1.057415 19 6 0 -5.295873 -1.097632 0.142354 20 6 0 -4.801023 -0.469024 -2.147338 21 6 0 -3.206317 2.609484 1.379838 22 6 0 2.429689 -1.290509 2.368718 23 6 0 -5.690274 -0.888879 -1.170631 24 6 0 3.962181 -0.571780 0.481299 25 6 0 -2.753814 3.742719 -0.322382 26 6 0 5.147715 -0.632169 1.229580 27 6 0 4.023070 -0.126545 -0.848298 28 6 0 6.357658 -0.254704 0.673152 29 6 0 5.227462 0.252310 -1.417184 30 6 0 6.403317 0.190855 -0.656602 31 6 0 7.648891 0.580346 -1.235411 32 1 0 -1.517448 -1.974684 1.071399 33 1 0 -0.396718 1.075070 1.197461 34 1 0 -1.858916 0.413032 1.963659 35 1 0 -0.158067 -2.125670 -1.663946 36 1 0 -1.806215 -2.681567 -1.305098 37 1 0 -0.417570 -3.481225 -0.549195 38 1 0 -1.035766 1.254135 -1.297036 39 1 0 -2.757919 0.068966 -2.532015 40 1 0 -5.995607 -1.424656 0.902350 41 1 0 -5.143668 -0.317383 -3.164881 42 1 0 -3.624637 2.210094 2.293338 43 1 0 3.119758 -1.322211 3.200200 44 1 0 -2.780835 4.511647 -1.082683 45 1 0 5.132049 -0.983530 2.255699 46 1 0 3.108213 -0.080991 -1.427664 47 1 0 7.268173 -0.306151 1.260502 48 1 0 5.263444 0.596863 -2.445366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.490265 0.000000 3 F 8.778532 4.675274 0.000000 4 O 4.595054 4.267272 6.292341 0.000000 5 N 5.088804 3.560065 6.156876 2.950047 0.000000 6 N 2.559816 5.359618 8.706553 3.108669 4.847325 7 N 5.944612 4.693202 6.500572 2.806895 1.350544 8 N 7.171611 4.874969 6.276433 4.796895 2.186335 9 N 9.340781 12.878232 15.764942 9.537956 11.169290 10 C 3.863741 2.894066 5.669690 1.405053 2.476354 11 C 2.831911 3.103520 6.366435 2.393784 3.836489 12 C 3.684360 2.941936 6.375361 2.409585 1.448097 13 C 5.032010 2.369316 4.135672 2.417758 2.895981 14 C 3.910230 4.079173 6.351223 2.838648 5.027155 15 C 1.747646 4.175267 7.839988 3.009194 4.323458 16 C 5.263974 1.350211 3.589176 3.734679 3.429818 17 C 6.263946 3.613639 3.609978 2.745674 3.653651 18 C 2.534433 6.294221 9.973140 4.377079 5.704568 19 C 6.572622 2.331997 2.343657 4.864720 4.466955 20 C 7.415999 4.108482 2.353426 4.134115 4.642776 21 C 5.972777 3.719822 6.018169 4.212577 1.340438 22 C 1.710290 6.056588 10.166812 5.119121 5.909094 23 C 7.521758 3.587561 1.339403 4.990797 4.960744 24 C 3.974529 7.670815 11.124265 5.175583 6.673207 25 C 7.090642 5.302430 6.529487 4.042025 2.091484 26 C 4.693695 8.762650 12.431373 6.543650 7.808405 27 C 4.973820 8.093362 11.057365 4.899966 6.754327 28 C 6.068024 10.036679 13.531644 7.469295 8.834337 29 C 6.289449 9.455688 12.274789 6.073726 7.914188 30 C 6.757028 10.351660 13.463961 7.270216 8.884617 31 C 8.180434 11.740446 14.719790 8.496823 10.125268 32 H 2.767392 2.353791 6.091523 3.306125 4.080602 33 H 3.296626 3.885367 7.431369 2.589467 2.071794 34 H 3.419619 2.293274 6.356448 3.355351 2.057362 35 H 4.377516 4.940631 6.892812 2.556243 5.215962 36 H 4.780286 3.871160 5.405711 3.133006 5.159513 37 H 3.813256 4.588893 7.037318 3.864852 5.935694 38 H 5.191859 4.594853 6.389703 0.976595 2.464769 39 H 6.461711 4.491693 4.494879 2.325543 3.867125 40 H 6.984135 2.569155 2.609234 5.837270 5.160979 41 H 8.366524 5.192595 2.597070 4.754819 5.445594 42 H 5.877641 3.331793 6.043666 4.880414 2.130048 43 H 2.446294 6.872503 11.133132 6.162804 6.734413 44 H 8.024563 6.306424 7.017235 4.639376 3.133046 45 H 4.421533 8.737642 12.672760 7.036676 8.049420 46 H 4.908984 7.471562 10.132158 3.974507 6.091415 47 H 6.764876 10.894856 14.526410 8.507372 9.742206 48 H 7.114684 9.930281 12.389398 6.233168 8.219243 6 7 8 9 10 6 N 0.000000 7 N 5.132826 0.000000 8 N 7.001780 2.249316 0.000000 9 N 7.611135 10.781042 12.812163 0.000000 10 C 3.231951 2.982502 4.482571 10.390830 0.000000 11 C 2.495333 4.464971 5.921634 10.051442 1.561834 12 C 3.611857 2.426903 3.603837 10.478933 1.546853 13 C 4.666983 3.408305 4.357240 11.821825 1.534106 14 C 3.024770 5.409299 7.001509 10.105814 2.553215 15 C 1.298749 4.912136 6.507635 8.869423 2.557716 16 C 5.530014 4.269951 4.591802 12.933756 2.575357 17 C 5.480050 3.702245 4.688212 12.194074 2.548404 18 C 1.377344 6.036306 7.815086 6.859318 4.442830 19 C 6.855851 5.184809 5.121892 14.222400 3.865115 20 C 6.815521 4.715545 5.207554 13.541486 3.843350 21 C 6.092754 2.197304 1.324638 12.383819 3.587532 22 C 2.314826 6.505160 7.992897 7.762482 4.817804 23 C 7.386410 5.346683 5.389740 14.474992 4.330288 24 C 2.455277 6.768085 8.686095 5.389782 5.554666 25 C 6.444546 1.322464 1.353276 11.848140 4.123384 26 C 3.741790 7.953498 9.771334 4.829152 6.843418 27 C 2.836790 6.579560 8.672370 4.829379 5.617670 28 C 4.877539 8.821913 10.711585 3.508018 7.944538 29 C 4.220580 7.600769 9.715324 3.508552 6.911747 30 C 5.072133 8.667173 10.689106 2.590574 7.977561 31 C 6.466163 9.803567 11.835860 1.162926 9.295457 32 H 3.328032 4.958593 6.051587 10.937342 2.142391 33 H 3.015970 2.724689 4.164257 9.516233 2.161854 34 H 4.083803 3.300987 3.914824 11.154959 2.193637 35 H 2.796159 5.339667 7.176403 9.325850 2.835106 36 H 4.062148 5.524691 6.933274 11.072361 2.766440 37 H 3.259542 6.411333 7.956413 10.148243 3.501237 38 H 3.773519 1.961555 4.082179 9.715031 1.935060 39 H 5.243967 3.573255 4.954472 11.481800 2.711105 40 H 7.594312 6.011238 5.658703 15.069881 4.727614 41 H 7.550690 5.299625 5.806909 13.937699 4.713615 42 H 6.439143 3.226447 2.155142 12.989573 3.991158 43 H 3.359051 7.362561 8.741133 7.728825 5.837594 44 H 7.148911 2.103458 2.152118 12.018221 4.959794 45 H 4.101744 8.357921 10.021996 5.630838 7.132872 46 H 2.461138 5.830230 7.995407 5.648234 4.836392 47 H 5.842471 9.772582 11.592165 3.492244 8.923317 48 H 4.851627 7.740248 9.912118 3.493119 7.239537 11 12 13 14 15 11 C 0.000000 12 C 2.545065 0.000000 13 C 2.525628 2.526167 0.000000 14 C 1.530142 3.906577 3.053028 0.000000 15 C 1.505163 2.924357 3.876668 2.486833 0.000000 16 C 3.163211 3.089862 1.395147 3.800454 4.504905 17 C 3.569040 3.640620 1.397077 3.611240 4.912622 18 C 3.673883 4.485774 5.911515 4.276778 2.219720 19 C 4.442158 4.392704 2.450598 4.814510 5.840898 20 C 4.743868 4.803310 2.441835 4.659769 6.167785 21 C 4.883206 2.530191 3.581992 6.094923 5.448033 22 C 3.912909 4.611190 6.204552 4.752513 2.437987 23 C 5.072205 5.080542 2.796278 5.151693 6.533355 24 C 4.941200 5.614913 7.046261 5.332631 3.584245 25 C 5.643270 3.477774 4.199816 6.579082 6.169787 26 C 6.166382 6.756898 8.343931 6.597841 4.726098 27 C 5.229261 5.865392 7.056955 5.393768 4.127680 28 C 7.360181 7.888308 9.447309 7.677272 5.974817 29 C 6.591314 7.136560 8.326898 6.665440 5.511989 30 C 7.546207 8.057642 9.443497 7.709855 6.306696 31 C 8.920617 9.380648 10.741767 9.016703 7.716595 32 H 1.093638 2.797468 2.644511 2.148028 2.106822 33 H 2.811859 1.092853 3.463207 4.172691 2.611901 34 H 2.752275 1.089679 2.837481 4.218149 3.133597 35 H 2.166878 4.203269 3.520903 1.091070 2.745904 36 H 2.171263 4.231399 2.673001 1.092876 3.441759 37 H 2.162909 4.701700 3.996923 1.092890 2.718978 38 H 3.223201 2.412997 2.735454 3.801425 3.737915 39 H 3.758303 3.879060 2.131252 3.633191 4.932658 40 H 5.154067 5.073898 3.426555 5.591001 6.486467 41 H 5.627109 5.713310 3.427345 5.368184 7.021506 42 H 5.062229 2.869351 3.887892 6.352913 5.626728 43 H 4.947531 5.488703 7.209260 5.792933 3.498351 44 H 6.495147 4.460984 4.999577 7.303062 7.007895 45 H 6.347378 6.930711 8.612882 6.894349 4.852280 46 H 4.583092 5.260154 6.208830 4.647491 3.725456 47 H 8.296887 8.791795 10.432405 8.646827 6.869299 48 H 7.058386 7.566384 8.574126 7.003358 6.145163 16 17 18 19 20 16 C 0.000000 17 C 2.371448 0.000000 18 C 6.661430 6.806035 0.000000 19 C 1.384504 2.783073 8.017047 0.000000 20 C 2.758573 1.390993 8.142125 2.425431 0.000000 21 C 3.680623 4.276428 6.882060 4.431740 4.945833 22 C 6.689785 7.294195 1.372602 8.042276 8.564624 23 C 2.367384 2.385109 8.650088 1.386744 1.386002 24 C 7.933348 7.781875 1.469716 9.279168 9.149537 25 C 4.831607 4.316074 7.309608 5.486989 5.025963 26 C 9.149515 9.142909 2.507844 10.510340 10.507501 27 C 8.127606 7.557819 2.483340 9.421630 8.925772 28 C 10.343871 10.135764 3.776808 11.696028 11.511614 29 C 9.447752 8.725224 3.761780 10.723576 10.080871 30 C 10.481626 9.952860 4.268764 11.797016 11.322322 31 C 11.825458 11.168946 5.696396 13.125577 12.527296 32 H 2.756454 3.867912 4.305873 3.988589 4.838300 33 H 4.132474 4.487931 3.682326 5.462198 5.741934 34 H 2.893557 4.137010 4.816804 4.172761 5.131697 35 H 4.532705 3.811243 4.091998 5.542259 4.953300 36 H 3.320736 2.985722 5.343555 4.096545 3.817538 37 H 4.517277 4.615185 4.294887 5.473354 5.553565 38 H 4.018832 2.908941 4.916286 5.074560 4.227227 39 H 3.352283 1.084066 6.586613 3.867094 2.147483 40 H 2.152366 3.866606 8.676963 1.083589 3.411870 41 H 3.842830 2.165508 8.902789 3.401435 1.084340 42 H 3.605354 4.767477 7.154184 4.284953 5.318004 43 H 7.613408 8.336555 2.219390 8.956769 9.594940 44 H 5.720026 4.866130 8.014156 6.268185 5.479209 45 H 9.275536 9.536975 2.740389 10.640527 10.877379 46 H 7.361320 6.595502 2.673189 8.609714 7.951384 47 H 11.276919 11.167148 4.651498 12.638511 12.542145 48 H 9.783335 8.804728 4.630102 11.003035 10.125138 21 22 23 24 25 21 C 0.000000 22 C 6.924767 0.000000 23 C 4.991340 8.866910 0.000000 24 C 7.893996 2.535242 9.797924 0.000000 25 C 2.094405 7.710001 5.549236 8.022805 0.000000 26 C 8.962184 3.019721 11.103554 1.403233 9.164191 27 C 8.044531 3.773972 9.748544 1.403485 7.821378 28 C 10.008626 4.401906 12.204687 2.423975 9.999471 29 C 9.192836 4.953875 10.979984 2.425758 8.779654 30 C 10.116418 5.209291 12.152571 2.799210 9.827538 31 C 11.348677 6.612860 13.419990 4.226857 10.911027 32 H 4.895101 4.210822 4.859850 5.687064 6.013313 33 H 3.206483 3.867348 6.122637 4.714340 3.870682 34 H 2.642109 4.632305 5.118403 6.087069 4.136864 35 H 6.401416 4.863780 5.690196 4.898275 6.555585 36 H 6.096260 5.777096 4.279922 6.396625 6.567734 37 H 6.971013 4.628210 5.908287 5.358078 7.595713 38 H 3.703230 5.649986 5.125712 5.610340 3.177215 39 H 4.685924 7.264753 3.371874 7.392589 4.287069 40 H 4.927719 8.553002 2.162761 10.003111 6.221813 41 H 5.742329 9.429922 2.145325 9.812025 5.502329 42 H 1.081197 6.993909 5.086214 8.281432 3.154245 43 H 7.667540 1.081001 9.844217 2.943679 8.518272 44 H 3.140584 8.527997 6.135002 8.588104 1.081683 45 H 9.121690 2.722088 11.352153 2.164861 9.548339 46 H 7.415795 4.041762 8.839237 2.148087 7.085603 47 H 10.873367 5.060438 13.197399 3.406949 10.924244 48 H 9.508926 5.896417 11.127278 3.409455 8.870169 26 27 28 29 30 26 C 0.000000 27 C 2.416207 0.000000 28 C 1.384216 2.789541 0.000000 29 C 2.791778 1.384819 2.429797 0.000000 30 C 2.410723 2.408955 1.403159 1.401748 0.000000 31 C 3.715138 3.714314 2.450960 2.450299 1.427648 32 H 6.800866 6.148024 8.070578 7.526378 8.391309 33 H 5.801417 5.016327 6.903970 6.256573 7.103511 34 H 7.122092 6.541865 8.344061 7.853195 8.670618 35 H 6.225300 4.705708 7.170580 5.892334 7.030845 36 H 7.679959 6.381016 8.743681 7.621864 8.721683 37 H 6.500274 5.573385 7.603176 6.823421 7.747270 38 H 6.940992 5.263028 7.798779 6.343983 7.541928 39 H 8.782952 6.989631 9.668072 8.064910 9.352020 40 H 11.176258 10.252987 12.410660 11.582303 12.600537 41 H 11.194773 9.456853 12.124972 10.532774 11.827199 42 H 9.282467 8.591693 10.408960 9.795946 10.646095 43 H 2.910689 4.316935 4.243765 5.314299 5.286403 44 H 9.729712 8.237772 10.455291 9.076709 10.158712 45 H 1.084721 3.405738 2.130201 3.876400 3.387742 46 H 3.394748 1.083838 3.873306 2.145324 3.395018 47 H 2.145597 3.874273 1.084742 3.412680 2.161083 48 H 3.876743 2.147667 3.412862 1.084974 2.159590 31 32 33 34 35 31 C 0.000000 32 H 9.791391 0.000000 33 H 8.419944 3.251604 0.000000 34 H 10.032967 2.571754 1.778587 0.000000 35 H 8.273739 3.058239 4.299923 4.743144 0.000000 36 H 10.002198 2.496159 4.728827 4.501566 1.776003 37 H 9.057320 2.470976 4.879658 4.853571 1.774132 38 H 8.710974 4.033209 2.581272 3.466578 3.511133 39 H 10.499733 4.324335 4.527307 4.597573 3.511296 40 H 13.955729 4.514977 6.138670 4.649268 6.415152 41 H 12.968359 5.817404 6.595641 6.133924 5.511708 42 H 11.924789 4.842082 3.592866 2.540845 6.817335 43 H 6.618717 5.144045 4.703565 5.415468 5.920270 44 H 11.147091 6.950447 4.763731 5.189294 7.160359 45 H 4.579088 6.826476 5.993744 7.135073 6.682322 46 H 4.592612 5.588214 4.529051 6.034691 3.860715 47 H 2.675893 8.944658 7.788601 9.182342 8.186091 48 H 2.674812 8.059838 6.748059 8.378621 6.116827 36 37 38 39 40 36 H 0.000000 37 H 1.771772 0.000000 38 H 4.010412 4.833743 0.000000 39 H 3.158560 4.691766 2.428088 0.000000 40 H 4.899353 6.119719 6.050887 4.950595 0.000000 41 H 4.492968 6.260010 4.778428 2.498316 4.300491 42 H 6.339066 7.124352 4.528454 5.349735 4.557165 43 H 6.812545 5.588559 6.643122 8.327110 9.401090 44 H 7.262347 8.351984 3.701702 4.673168 7.036676 45 H 7.981360 6.701058 7.461301 9.288787 11.218328 46 H 5.561440 4.976388 4.355708 5.971062 9.492836 47 H 9.724681 8.510390 8.827848 10.725970 13.315675 48 H 7.875810 7.245701 6.436669 8.039182 11.918891 41 42 43 44 45 41 H 0.000000 42 H 6.203850 0.000000 43 H 10.478939 7.667232 0.000000 44 H 5.765245 4.172130 9.337772 0.000000 45 H 11.636873 9.320955 2.248578 10.195857 0.000000 46 H 8.436074 8.026593 4.791439 7.476110 4.298564 47 H 13.177175 11.227268 4.690859 11.387900 2.451996 48 H 10.471940 10.200775 6.336454 9.049467 4.961342 46 47 48 46 H 0.000000 47 H 4.958045 0.000000 48 H 2.477947 4.309041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2761059 0.0621151 0.0594796 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.8702752057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.004596 0.011112 0.002419 Rot= 1.000000 -0.000471 0.000013 0.000657 Ang= -0.09 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= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3056. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2518 2079. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 4.22D-15 for 3521 233. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75078194 A.U. after 10 cycles NFock= 10 Conv=0.96D-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 -0.000478575 -0.000016212 0.000044022 2 9 0.000105200 -0.000356322 0.000152097 3 9 0.000097394 -0.000042681 0.000075550 4 8 -0.000024814 0.000960672 0.000452937 5 7 0.000797149 0.001061403 -0.001333689 6 7 0.000411830 0.000212111 0.000314071 7 7 0.001486672 -0.002046861 -0.000998221 8 7 -0.001112431 0.000391751 0.000870752 9 7 -0.000519833 -0.000136319 0.000186292 10 6 -0.000179735 -0.000182812 0.000431225 11 6 -0.000095360 0.000785175 -0.000756376 12 6 0.000244334 0.000069636 -0.000408766 13 6 -0.000149110 0.000385235 -0.000382919 14 6 0.000141127 0.000234170 0.000090558 15 6 0.000504562 0.000262756 -0.000027077 16 6 0.000183455 0.000126979 -0.000100279 17 6 0.000369802 -0.000220972 0.000452255 18 6 -0.000407151 -0.000054315 -0.000775712 19 6 -0.000220907 -0.000024104 -0.000349078 20 6 -0.000172709 -0.000125369 0.000227959 21 6 -0.000070872 0.001634278 -0.001680211 22 6 -0.000133135 -0.000022877 0.000205470 23 6 -0.000050589 0.000090394 -0.000040032 24 6 -0.000020533 0.000111751 -0.000448061 25 6 -0.000142119 -0.002002454 0.002634932 26 6 -0.000357823 0.000178405 -0.000549926 27 6 -0.000352445 -0.000434643 0.000999004 28 6 -0.000302526 0.000167403 -0.000672540 29 6 0.000439420 -0.000126333 0.000681464 30 6 -0.000032725 -0.000042671 0.000198202 31 6 0.001070134 0.000262815 -0.000350845 32 1 -0.000577398 -0.000149540 0.000355767 33 1 0.000258682 -0.000199799 -0.000042148 34 1 0.000058166 -0.000082575 0.000064282 35 1 0.000068517 0.000117376 0.000009512 36 1 -0.000013752 0.000012478 0.000024931 37 1 0.000152999 -0.000055421 -0.000022495 38 1 -0.000579133 -0.000857447 0.000325299 39 1 0.000155253 0.000027800 0.000039182 40 1 0.000053418 0.000034633 -0.000107970 41 1 0.000026764 -0.000004346 0.000170991 42 1 -0.000258054 0.000200292 -0.000110074 43 1 -0.000198195 0.000035036 -0.000123666 44 1 -0.000052274 -0.000104927 0.000265792 45 1 -0.000036648 -0.000049008 0.000056981 46 1 -0.000345381 -0.000082785 0.000050170 47 1 0.000101417 0.000083559 -0.000236333 48 1 0.000157930 -0.000025315 0.000136719 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634932 RMS 0.000544701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002277134 RMS 0.000485000 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= -1.45D-04 DEPred=-3.45D-04 R= 4.21D-01 Trust test= 4.21D-01 RLast= 2.27D-01 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.00252 0.00314 0.00379 0.00691 0.00716 Eigenvalues --- 0.01049 0.01163 0.01269 0.01397 0.01695 Eigenvalues --- 0.01696 0.01697 0.01711 0.01770 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 0.02282 0.02309 0.02371 0.02425 Eigenvalues --- 0.02508 0.02542 0.02574 0.03755 0.04720 Eigenvalues --- 0.04830 0.05180 0.05484 0.05598 0.05683 Eigenvalues --- 0.05844 0.06465 0.06873 0.09262 0.12637 Eigenvalues --- 0.13667 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16158 0.16874 Eigenvalues --- 0.17020 0.18196 0.18591 0.21722 0.22178 Eigenvalues --- 0.22479 0.23024 0.23326 0.23627 0.23851 Eigenvalues --- 0.24051 0.24448 0.24642 0.24829 0.24992 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.26043 0.27288 0.27861 0.29126 0.29455 Eigenvalues --- 0.29633 0.31141 0.32352 0.33234 0.34399 Eigenvalues --- 0.34448 0.34454 0.34534 0.34719 0.34822 Eigenvalues --- 0.35316 0.35398 0.35408 0.35465 0.35479 Eigenvalues --- 0.35531 0.35610 0.35816 0.35822 0.35895 Eigenvalues --- 0.36008 0.39435 0.41043 0.41661 0.42395 Eigenvalues --- 0.42850 0.43018 0.44571 0.45477 0.45766 Eigenvalues --- 0.46715 0.46845 0.47366 0.47501 0.47698 Eigenvalues --- 0.47823 0.48122 0.48342 0.49540 0.52022 Eigenvalues --- 0.52587 0.53314 0.55564 0.56712 0.59637 Eigenvalues --- 0.61585 0.64784 1.26270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.38983439D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.29507 0.30338 0.40155 Iteration 1 RMS(Cart)= 0.04845730 RMS(Int)= 0.00023456 Iteration 2 RMS(Cart)= 0.00067934 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30257 -0.00025 0.00253 -0.00336 -0.00083 3.30174 R2 3.23198 0.00007 0.00274 -0.00304 -0.00030 3.23168 R3 2.55153 0.00023 0.00285 -0.00313 -0.00028 2.55125 R4 2.53111 -0.00010 -0.00332 0.00379 0.00047 2.53158 R5 2.65517 -0.00088 -0.00400 0.00359 -0.00041 2.65475 R6 1.84550 -0.00075 -0.00067 0.00032 -0.00035 1.84514 R7 2.55216 -0.00192 -0.00178 0.00032 -0.00146 2.55069 R8 2.73651 -0.00097 -0.00231 0.00194 -0.00037 2.73614 R9 2.53306 0.00076 0.00264 -0.00229 0.00035 2.53341 R10 2.45428 -0.00041 -0.00310 0.00328 0.00018 2.45446 R11 2.60280 -0.00102 -0.00200 0.00120 -0.00080 2.60200 R12 2.49910 0.00040 0.00084 -0.00055 0.00029 2.49939 R13 2.50320 -0.00188 -0.00436 0.00344 -0.00092 2.50228 R14 2.55732 -0.00034 -0.00170 0.00142 -0.00028 2.55704 R15 2.19761 -0.00057 -0.00093 0.00085 -0.00008 2.19753 R16 2.95144 -0.00160 -0.00077 -0.00224 -0.00301 2.94843 R17 2.92313 -0.00121 -0.00138 -0.00033 -0.00171 2.92142 R18 2.89904 -0.00039 -0.00093 0.00065 -0.00028 2.89876 R19 2.89155 -0.00027 -0.00073 0.00042 -0.00031 2.89124 R20 2.84435 -0.00052 -0.00135 0.00062 -0.00072 2.84362 R21 2.06668 0.00065 0.00183 -0.00140 0.00044 2.06711 R22 2.06519 0.00020 0.00043 -0.00019 0.00024 2.06543 R23 2.05920 0.00006 0.00046 -0.00029 0.00017 2.05937 R24 2.63645 -0.00006 -0.00108 0.00129 0.00022 2.63666 R25 2.64009 -0.00072 -0.00102 0.00042 -0.00060 2.63949 R26 2.06182 0.00007 -0.00030 0.00051 0.00020 2.06203 R27 2.06524 -0.00000 0.00025 -0.00031 -0.00006 2.06518 R28 2.06526 0.00010 0.00023 -0.00011 0.00012 2.06538 R29 2.61633 0.00018 -0.00033 0.00061 0.00028 2.61661 R30 2.62860 0.00008 -0.00055 0.00073 0.00018 2.62878 R31 2.04859 0.00008 0.00031 -0.00029 0.00002 2.04861 R32 2.59384 0.00036 -0.00005 0.00046 0.00042 2.59427 R33 2.77736 -0.00023 -0.00016 -0.00017 -0.00034 2.77702 R34 2.62057 -0.00032 0.00022 -0.00064 -0.00042 2.62015 R35 2.04769 -0.00012 -0.00028 0.00015 -0.00014 2.04755 R36 2.61916 -0.00026 0.00001 -0.00034 -0.00033 2.61884 R37 2.04911 -0.00017 -0.00024 0.00003 -0.00022 2.04889 R38 2.04317 -0.00007 0.00024 -0.00041 -0.00017 2.04300 R39 2.04280 -0.00022 -0.00050 0.00025 -0.00025 2.04255 R40 2.65173 -0.00039 -0.00181 0.00166 -0.00015 2.65158 R41 2.65220 -0.00119 -0.00189 0.00078 -0.00111 2.65109 R42 2.04408 -0.00026 -0.00043 0.00009 -0.00034 2.04374 R43 2.61579 0.00034 0.00019 0.00017 0.00035 2.61614 R44 2.04983 0.00007 0.00077 -0.00080 -0.00003 2.04980 R45 2.61693 0.00053 0.00047 0.00005 0.00052 2.61744 R46 2.04816 0.00026 0.00072 -0.00043 0.00028 2.04844 R47 2.65159 -0.00080 -0.00160 0.00091 -0.00069 2.65090 R48 2.04986 -0.00005 0.00016 -0.00026 -0.00010 2.04976 R49 2.64892 -0.00043 -0.00118 0.00087 -0.00031 2.64861 R50 2.05030 -0.00013 0.00006 -0.00028 -0.00022 2.05008 R51 2.69786 0.00058 0.00182 -0.00136 0.00045 2.69832 A1 1.56484 -0.00050 -0.00221 0.00167 -0.00054 1.56430 A2 1.87291 -0.00121 0.00013 -0.00313 -0.00300 1.86991 A3 2.09829 -0.00169 -0.00210 0.00011 -0.00199 2.09630 A4 1.91079 0.00079 -0.00059 0.00173 0.00114 1.91192 A5 2.27321 0.00089 0.00257 -0.00186 0.00071 2.27391 A6 1.95571 -0.00010 0.00164 -0.00239 -0.00076 1.95495 A7 1.79708 -0.00202 -0.00296 -0.00067 -0.00364 1.79344 A8 1.79598 -0.00181 -0.00293 -0.00116 -0.00409 1.79189 A9 1.87550 0.00057 0.00055 -0.00163 -0.00108 1.87441 A10 1.90825 -0.00084 -0.00248 -0.00057 -0.00305 1.90520 A11 1.93061 -0.00018 0.00011 0.00038 0.00049 1.93110 A12 1.91825 -0.00024 0.00088 -0.00152 -0.00065 1.91760 A13 1.90812 -0.00021 -0.00249 0.00512 0.00263 1.91075 A14 1.92256 0.00089 0.00335 -0.00178 0.00157 1.92413 A15 1.94301 0.00037 -0.00297 0.00370 0.00074 1.94375 A16 1.97222 -0.00067 -0.00301 0.00015 -0.00284 1.96938 A17 1.85396 -0.00001 0.00067 -0.00002 0.00064 1.85460 A18 1.92034 0.00009 -0.00092 0.00043 -0.00046 1.91988 A19 1.89831 0.00002 0.00484 -0.00332 0.00152 1.89983 A20 1.87214 0.00019 0.00196 -0.00136 0.00060 1.87274 A21 1.94620 -0.00189 -0.00152 -0.00134 -0.00286 1.94334 A22 1.89259 0.00035 0.00051 -0.00113 -0.00061 1.89197 A23 1.87601 0.00102 0.00313 -0.00055 0.00259 1.87860 A24 1.89797 0.00016 -0.00458 0.00371 -0.00087 1.89710 A25 1.94488 0.00062 0.00059 0.00114 0.00173 1.94661 A26 1.90518 -0.00025 0.00202 -0.00199 0.00003 1.90521 A27 2.14708 0.00028 0.00195 -0.00188 0.00009 2.14717 A28 2.10677 -0.00039 -0.00213 0.00195 -0.00016 2.10661 A29 2.02933 0.00011 0.00015 -0.00008 0.00008 2.02941 A30 1.92675 -0.00019 -0.00557 0.00583 0.00026 1.92701 A31 1.93095 -0.00000 0.00015 -0.00005 0.00011 1.93106 A32 1.91939 0.00007 0.00143 -0.00139 0.00005 1.91944 A33 1.89929 0.00008 0.00138 -0.00150 -0.00011 1.89918 A34 1.89633 0.00001 0.00110 -0.00153 -0.00043 1.89590 A35 1.89034 0.00003 0.00164 -0.00153 0.00012 1.89045 A36 1.98131 0.00054 0.00064 0.00034 0.00099 1.98230 A37 2.10971 -0.00028 0.00121 -0.00199 -0.00077 2.10894 A38 2.19167 -0.00025 -0.00166 0.00152 -0.00013 2.19154 A39 2.08230 0.00011 0.00001 0.00025 0.00027 2.08257 A40 2.04232 0.00003 0.00000 -0.00006 -0.00005 2.04227 A41 2.15856 -0.00015 -0.00002 -0.00020 -0.00022 2.15835 A42 2.13424 -0.00003 -0.00047 0.00048 0.00001 2.13425 A43 2.05693 -0.00013 -0.00406 0.00453 0.00047 2.05740 A44 2.09198 0.00016 0.00454 -0.00502 -0.00049 2.09150 A45 2.00111 -0.00002 -0.00087 0.00097 0.00010 2.00121 A46 2.07933 -0.00067 -0.00334 0.00245 -0.00089 2.07844 A47 2.20274 0.00068 0.00420 -0.00342 0.00078 2.20353 A48 2.04828 0.00005 0.00092 -0.00089 0.00002 2.04830 A49 2.11041 0.00001 0.00068 -0.00077 -0.00008 2.11033 A50 2.12449 -0.00006 -0.00160 0.00166 0.00006 2.12455 A51 2.06616 0.00012 0.00150 -0.00148 0.00001 2.06617 A52 2.12158 -0.00004 0.00108 -0.00131 -0.00024 2.12135 A53 2.09544 -0.00008 -0.00258 0.00280 0.00022 2.09566 A54 1.92407 0.00076 0.00240 -0.00060 0.00180 1.92587 A55 2.14375 -0.00005 -0.00022 0.00022 -0.00000 2.14374 A56 2.21532 -0.00071 -0.00216 0.00034 -0.00181 2.21351 A57 1.92177 0.00008 0.00081 -0.00059 0.00022 1.92199 A58 2.10752 -0.00011 0.00093 -0.00149 -0.00057 2.10695 A59 2.25388 0.00002 -0.00173 0.00208 0.00035 2.25423 A60 2.06917 -0.00002 0.00063 -0.00077 -0.00014 2.06903 A61 2.08422 0.00014 0.00146 -0.00141 0.00005 2.08427 A62 2.12980 -0.00011 -0.00209 0.00218 0.00009 2.12989 A63 2.12200 0.00078 0.00334 -0.00216 0.00118 2.12318 A64 2.08725 -0.00056 -0.00319 0.00251 -0.00068 2.08657 A65 2.07394 -0.00022 -0.00015 -0.00035 -0.00050 2.07344 A66 1.99682 0.00228 0.00407 0.00071 0.00478 2.00160 A67 2.12498 -0.00102 -0.00124 -0.00088 -0.00212 2.12286 A68 2.16137 -0.00126 -0.00283 0.00019 -0.00264 2.15873 A69 2.10877 0.00017 0.00029 0.00003 0.00032 2.10909 A70 2.10155 -0.00012 -0.00132 0.00122 -0.00010 2.10146 A71 2.07284 -0.00004 0.00102 -0.00124 -0.00022 2.07261 A72 2.11028 -0.00003 -0.00147 0.00160 0.00013 2.11041 A73 2.07501 -0.00024 -0.00333 0.00310 -0.00023 2.07479 A74 2.09789 0.00027 0.00480 -0.00470 0.00009 2.09798 A75 2.08977 0.00024 0.00158 -0.00130 0.00028 2.09005 A76 2.09800 0.00015 0.00229 -0.00204 0.00025 2.09824 A77 2.09542 -0.00039 -0.00387 0.00334 -0.00053 2.09489 A78 2.08824 0.00045 0.00313 -0.00261 0.00053 2.08877 A79 2.10020 -0.00006 0.00058 -0.00064 -0.00006 2.10014 A80 2.09474 -0.00039 -0.00371 0.00324 -0.00047 2.09427 A81 2.09536 -0.00060 -0.00337 0.00261 -0.00076 2.09460 A82 2.09352 0.00023 0.00085 -0.00046 0.00039 2.09391 A83 2.09431 0.00037 0.00252 -0.00215 0.00037 2.09468 A84 3.14046 0.00011 0.00067 0.00128 0.00195 3.14241 A85 3.14152 -0.00001 -0.00037 0.00034 -0.00003 3.14149 D1 0.00692 -0.00000 -0.00057 0.00049 -0.00008 0.00684 D2 3.11646 0.00011 0.00688 -0.00388 0.00298 3.11944 D3 -0.00385 -0.00003 -0.00012 -0.00098 -0.00111 -0.00495 D4 3.13198 -0.00003 -0.00014 -0.00075 -0.00088 3.13109 D5 -2.79841 -0.00012 0.00607 -0.00764 -0.00157 -2.79998 D6 -0.71709 -0.00055 0.00607 -0.01072 -0.00465 -0.72175 D7 1.40305 -0.00010 0.00869 -0.01307 -0.00438 1.39867 D8 3.09876 0.00011 -0.00064 0.00227 0.00163 3.10039 D9 -0.00173 0.00021 0.00199 0.00284 0.00483 0.00310 D10 -1.00486 0.00049 -0.00030 0.00928 0.00897 -0.99589 D11 1.08434 -0.00024 -0.00655 0.01232 0.00577 1.09011 D12 -3.14132 0.00022 -0.00217 0.00906 0.00689 -3.13443 D13 2.08596 0.00034 -0.00368 0.00869 0.00500 2.09096 D14 -2.10802 -0.00039 -0.00993 0.01172 0.00180 -2.10622 D15 -0.05049 0.00007 -0.00555 0.00847 0.00292 -0.04758 D16 -0.00408 -0.00017 -0.00161 -0.00277 -0.00438 -0.00846 D17 -3.13624 -0.00017 -0.00447 0.00160 -0.00287 -3.13911 D18 -3.09914 0.00002 0.00154 -0.00220 -0.00066 -3.09981 D19 0.05189 0.00002 -0.00132 0.00216 0.00084 0.05273 D20 -0.00791 0.00003 0.00108 0.00017 0.00126 -0.00665 D21 -3.11567 -0.00008 -0.00682 0.00486 -0.00196 -3.11763 D22 0.00493 -0.00006 -0.00121 -0.00097 -0.00219 0.00275 D23 -3.13340 -0.00001 0.00035 -0.00061 -0.00025 -3.13365 D24 0.00708 -0.00018 -0.00180 -0.00207 -0.00387 0.00321 D25 -3.14048 -0.00009 -0.00188 0.00029 -0.00158 3.14113 D26 0.00782 0.00005 0.00045 0.00138 0.00182 0.00965 D27 3.13950 0.00005 0.00346 -0.00321 0.00026 3.13975 D28 -0.00946 0.00008 0.00088 0.00049 0.00138 -0.00809 D29 3.13823 -0.00001 0.00096 -0.00193 -0.00096 3.13727 D30 -0.95051 -0.00000 0.02576 0.00333 0.02909 -0.92142 D31 1.22086 -0.00010 0.01999 0.00691 0.02690 1.24775 D32 -3.01430 -0.00023 0.02115 0.00533 0.02648 -2.98782 D33 -3.02541 0.00081 0.02792 0.00581 0.03374 -2.99167 D34 -0.85404 0.00072 0.02215 0.00940 0.03155 -0.82250 D35 1.19399 0.00059 0.02331 0.00781 0.03113 1.22512 D36 1.14556 -0.00000 0.02481 0.00572 0.03053 1.17609 D37 -2.96626 -0.00010 0.01904 0.00931 0.02834 -2.93792 D38 -0.91823 -0.00023 0.02020 0.00773 0.02792 -0.89031 D39 1.18723 -0.00074 -0.02301 -0.01187 -0.03488 1.15236 D40 -0.89878 -0.00012 -0.01978 -0.01204 -0.03182 -0.93060 D41 -2.99959 -0.00030 -0.01966 -0.01270 -0.03236 -3.03195 D42 -3.04128 -0.00070 -0.02330 -0.01507 -0.03837 -3.07965 D43 1.15589 -0.00008 -0.02007 -0.01525 -0.03531 1.12058 D44 -0.94492 -0.00026 -0.01995 -0.01591 -0.03585 -0.98077 D45 -0.93776 -0.00055 -0.02368 -0.01083 -0.03451 -0.97228 D46 -3.02378 0.00007 -0.02045 -0.01100 -0.03145 -3.05523 D47 1.15859 -0.00011 -0.02033 -0.01166 -0.03199 1.12660 D48 -3.08059 0.00010 -0.01625 0.01862 0.00236 -3.07822 D49 0.05963 0.00026 -0.00841 0.01200 0.00360 0.06322 D50 1.14068 -0.00036 -0.01547 0.01724 0.00178 1.14245 D51 -2.00229 -0.00020 -0.00762 0.01063 0.00301 -1.99928 D52 -0.96892 -0.00048 -0.01707 0.01698 -0.00010 -0.96902 D53 2.17130 -0.00033 -0.00923 0.01036 0.00113 2.17243 D54 1.13096 -0.00026 -0.00362 -0.00213 -0.00575 1.12521 D55 -0.97246 -0.00024 -0.00181 -0.00405 -0.00586 -0.97831 D56 -3.05995 -0.00033 -0.00487 -0.00123 -0.00610 -3.06605 D57 -1.06935 0.00026 0.00311 -0.00537 -0.00226 -1.07162 D58 3.11041 0.00028 0.00492 -0.00729 -0.00237 3.10804 D59 1.02292 0.00020 0.00186 -0.00447 -0.00261 1.02031 D60 -3.11531 -0.00004 -0.00158 -0.00204 -0.00362 -3.11893 D61 1.06445 -0.00002 0.00023 -0.00396 -0.00372 1.06073 D62 -1.02304 -0.00010 -0.00283 -0.00114 -0.00396 -1.02700 D63 1.93536 -0.00023 -0.00043 -0.00480 -0.00522 1.93014 D64 -1.24237 -0.00009 0.00800 -0.00976 -0.00175 -1.24413 D65 -2.16414 -0.00016 -0.00723 0.00052 -0.00671 -2.17085 D66 0.94132 -0.00003 0.00120 -0.00444 -0.00324 0.93808 D67 -0.10196 0.00003 -0.00079 -0.00400 -0.00479 -0.10675 D68 3.00350 0.00016 0.00763 -0.00896 -0.00132 3.00217 D69 0.00025 -0.00012 0.00068 -0.00048 0.00019 0.00044 D70 3.13883 0.00008 0.00460 -0.00392 0.00066 3.13949 D71 -3.14003 -0.00027 -0.00686 0.00586 -0.00099 -3.14101 D72 -0.00144 -0.00007 -0.00294 0.00242 -0.00052 -0.00196 D73 -3.14011 -0.00005 -0.00427 0.00404 -0.00024 -3.14035 D74 0.00961 -0.00008 -0.00500 0.00556 0.00055 0.01016 D75 0.00019 0.00010 0.00305 -0.00214 0.00091 0.00111 D76 -3.13327 0.00006 0.00232 -0.00062 0.00170 -3.13157 D77 3.14012 0.00019 0.00460 -0.00433 0.00027 3.14039 D78 -0.00026 0.00015 0.00360 -0.00346 0.00014 -0.00012 D79 0.00148 -0.00000 0.00077 -0.00096 -0.00019 0.00129 D80 -3.13891 -0.00004 -0.00023 -0.00009 -0.00032 -3.13923 D81 0.00092 -0.00005 -0.00105 0.00047 -0.00058 0.00034 D82 -3.13966 -0.00004 -0.00162 0.00164 0.00002 -3.13964 D83 3.13423 -0.00002 -0.00034 -0.00104 -0.00138 3.13285 D84 -0.00635 -0.00000 -0.00091 0.00013 -0.00078 -0.00713 D85 0.00036 0.00006 0.00077 0.00131 0.00208 0.00243 D86 -3.13484 0.00006 0.00077 0.00106 0.00183 -3.13301 D87 3.13842 -0.00001 -0.00096 0.00093 -0.00002 3.13840 D88 0.00322 -0.00001 -0.00095 0.00068 -0.00027 0.00295 D89 -3.02793 -0.00007 0.00219 -0.00535 -0.00317 -3.03109 D90 0.11398 -0.00007 0.00275 -0.00610 -0.00335 0.11063 D91 0.11734 -0.00000 0.00397 -0.00495 -0.00098 0.11635 D92 -3.02394 -0.00000 0.00453 -0.00570 -0.00117 -3.02511 D93 -3.14100 -0.00003 -0.00047 -0.00006 -0.00053 -3.14153 D94 -0.00025 0.00006 0.00145 -0.00090 0.00056 0.00031 D95 -0.00062 0.00001 0.00054 -0.00094 -0.00040 -0.00102 D96 3.14013 0.00010 0.00246 -0.00178 0.00069 3.14081 D97 3.13984 0.00005 0.00063 0.00028 0.00091 3.14075 D98 -0.00090 -0.00003 -0.00132 0.00113 -0.00019 -0.00109 D99 -0.00274 0.00004 0.00119 -0.00087 0.00031 -0.00243 D100 3.13970 -0.00004 -0.00076 -0.00003 -0.00078 3.13892 D101 -3.13617 0.00000 0.00097 -0.00115 -0.00018 -3.13635 D102 0.01301 0.00001 0.00227 -0.00239 -0.00012 0.01288 D103 0.00511 0.00000 0.00041 -0.00041 0.00001 0.00512 D104 -3.12890 0.00001 0.00171 -0.00165 0.00006 -3.12884 D105 3.13762 -0.00001 -0.00129 0.00136 0.00007 3.13769 D106 -0.00197 -0.00001 -0.00136 0.00143 0.00007 -0.00190 D107 -0.00367 -0.00001 -0.00075 0.00064 -0.00011 -0.00378 D108 3.13993 -0.00001 -0.00081 0.00070 -0.00011 3.13982 D109 -0.00308 0.00001 0.00023 -0.00014 0.00008 -0.00300 D110 -3.14073 0.00001 0.00051 -0.00038 0.00013 -3.14060 D111 3.13105 -0.00001 -0.00106 0.00109 0.00003 3.13108 D112 -0.00660 -0.00000 -0.00077 0.00085 0.00008 -0.00652 D113 0.00022 0.00001 0.00044 -0.00032 0.00012 0.00034 D114 -3.13956 -0.00000 0.00009 -0.00019 -0.00010 -3.13966 D115 3.13979 0.00001 0.00049 -0.00037 0.00012 3.13991 D116 0.00000 -0.00000 0.00014 -0.00024 -0.00010 -0.00010 D117 -0.00045 -0.00001 -0.00054 0.00047 -0.00007 -0.00052 D118 -3.14078 0.00001 -0.00016 0.00039 0.00023 -3.14055 D119 3.13721 -0.00001 -0.00081 0.00069 -0.00012 3.13709 D120 -0.00313 0.00000 -0.00043 0.00061 0.00018 -0.00295 D121 0.00187 -0.00000 0.00021 -0.00024 -0.00003 0.00184 D122 -3.14098 -0.00001 -0.00017 -0.00016 -0.00033 -3.14131 D123 -3.14153 0.00001 0.00056 -0.00038 0.00019 -3.14134 D124 -0.00119 -0.00000 0.00018 -0.00029 -0.00011 -0.00131 Item Value Threshold Converged? Maximum Force 0.002277 0.000002 NO RMS Force 0.000485 0.000001 NO Maximum Displacement 0.258229 0.000006 NO RMS Displacement 0.048519 0.000004 NO Predicted change in Energy=-1.203636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.753594 -1.708954 2.565315 2 9 0 -3.572938 -1.088934 1.749971 3 9 0 -7.011273 -1.097017 -1.417837 4 8 0 -0.872174 0.275686 -1.259110 5 7 0 -2.116806 2.033776 0.717423 6 7 0 1.547032 -1.020359 0.230481 7 7 0 -1.790106 2.733442 -0.389651 8 7 0 -3.487706 3.738256 0.698242 9 7 0 8.646030 0.963937 -1.659072 10 6 0 -1.558389 -0.218638 -0.137364 11 6 0 -0.886703 -1.568869 0.262711 12 6 0 -1.431431 0.795414 1.022609 13 6 0 -3.035846 -0.461380 -0.470863 14 6 0 -0.803933 -2.524943 -0.928886 15 6 0 0.477413 -1.384976 0.870768 16 6 0 -3.970055 -0.881814 0.476365 17 6 0 -3.515522 -0.265962 -1.768038 18 6 0 2.649272 -0.969248 1.054111 19 6 0 -5.306788 -1.102580 0.190602 20 6 0 -4.848528 -0.474751 -2.106604 21 6 0 -3.131448 2.641341 1.348804 22 6 0 2.404026 -1.310312 2.361085 23 6 0 -5.722731 -0.890614 -1.114965 24 6 0 3.944202 -0.563398 0.490213 25 6 0 -2.641958 3.744712 -0.357991 26 6 0 5.125598 -0.617765 1.245322 27 6 0 4.009705 -0.108863 -0.835393 28 6 0 6.335706 -0.225425 0.699172 29 6 0 5.214412 0.285027 -1.393971 30 6 0 6.386117 0.229490 -0.626854 31 6 0 7.631904 0.634114 -1.195321 32 1 0 -1.527258 -2.014278 1.029424 33 1 0 -0.372758 1.016751 1.180169 34 1 0 -1.855885 0.402040 1.946024 35 1 0 -0.151091 -2.114902 -1.701113 36 1 0 -1.795002 -2.692692 -1.357780 37 1 0 -0.401365 -3.488735 -0.607037 38 1 0 -1.065989 1.230909 -1.317062 39 1 0 -2.809668 0.051626 -2.527072 40 1 0 -5.994752 -1.427078 0.962235 41 1 0 -5.207646 -0.321074 -3.118021 42 1 0 -3.562786 2.262300 2.264811 43 1 0 3.087607 -1.343172 3.197694 44 1 0 -2.644186 4.508614 -1.123560 45 1 0 5.106859 -0.976147 2.268942 46 1 0 3.098055 -0.067927 -1.420409 47 1 0 7.242998 -0.272475 1.291757 48 1 0 5.253786 0.636664 -2.419503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.446132 0.000000 3 F 8.748322 4.675171 0.000000 4 O 4.605230 4.267421 6.292697 0.000000 5 N 5.065761 3.596914 6.190073 2.923469 0.000000 6 N 2.560304 5.341128 8.715929 3.122687 4.794639 7 N 5.910763 4.729379 6.556689 2.763896 1.349770 8 N 7.151691 4.941169 6.346115 4.760422 2.187461 9 N 9.342394 12.850643 15.794203 9.551433 11.073884 10 C 3.856266 2.894453 5.669665 1.404834 2.473026 11 C 2.830580 3.107755 6.368458 2.391346 3.833923 12 C 3.664169 2.943786 6.377438 2.406060 1.447901 13 C 5.013450 2.369472 4.135797 2.417865 2.912466 14 C 3.911671 4.111665 6.388201 2.820855 5.021542 15 C 1.747206 4.155236 7.835882 3.019199 4.294339 16 C 5.230749 1.350064 3.589335 3.734775 3.463135 17 C 6.251842 3.613443 3.610204 2.745847 3.663702 18 C 2.534659 6.262144 9.972612 4.393340 5.643316 19 C 6.537215 2.331963 2.343582 4.864882 4.504470 20 C 7.398233 4.108226 2.353525 4.134343 4.661560 21 C 5.958063 3.777670 6.056621 4.183522 1.340625 22 C 1.710132 6.012202 10.147592 5.133682 5.858539 23 C 7.493793 3.587311 1.339654 4.990885 4.991232 24 C 3.974711 7.640064 11.133187 5.192464 6.597936 25 C 7.058185 5.354845 6.607309 3.997286 2.087966 26 C 4.695476 8.725892 12.434860 6.560770 7.730573 27 C 4.972662 8.071005 11.080508 4.915299 6.673550 28 C 6.069870 10.001553 13.541907 7.485955 8.749245 29 C 6.288943 9.433434 12.303577 6.088088 7.827060 30 C 6.758167 10.323290 13.486116 7.285923 8.795579 31 C 8.181900 11.712904 14.746829 8.511867 10.032696 32 H 2.766671 2.358020 6.074939 3.303099 4.102640 33 H 3.258338 3.872949 7.435559 2.597821 2.071274 34 H 3.413093 2.282479 6.335673 3.355076 2.059150 35 H 4.380143 4.967055 6.941069 2.535792 5.188919 36 H 4.780560 3.923165 5.455206 3.110083 5.171995 37 H 3.816460 4.623138 7.075917 3.849380 5.932542 38 H 5.198705 4.590551 6.385593 0.976408 2.426508 39 H 6.459789 4.491832 4.494805 2.326330 3.864676 40 H 6.941866 2.569057 2.609022 5.837344 5.203452 41 H 8.352419 5.192227 2.597264 4.754785 5.459784 42 H 5.873015 3.390565 6.061268 4.858400 2.130139 43 H 2.445673 6.820807 11.106355 6.177676 6.681425 44 H 7.988170 6.360213 7.112043 4.590869 3.129245 45 H 4.424450 8.696030 12.667126 7.054295 7.977981 46 H 4.906675 7.456267 10.161572 3.988334 6.015169 47 H 6.767406 10.856382 14.532929 8.524284 9.656841 48 H 7.113513 9.913287 12.427416 6.245335 8.131289 6 7 8 9 10 6 N 0.000000 7 N 5.060838 0.000000 8 N 6.943472 2.252777 0.000000 9 N 7.609442 10.660933 12.668122 0.000000 10 C 3.228268 2.971888 4.480793 10.384809 0.000000 11 C 2.494989 4.444277 5.926253 10.048948 1.560240 12 C 3.577113 2.424681 3.604691 10.429526 1.545949 13 C 4.669809 3.430066 4.382684 11.828338 1.533956 14 C 3.022407 5.377167 7.005557 10.099864 2.552401 15 C 1.298845 4.867408 6.480697 8.868133 2.553658 16 C 5.524301 4.309552 4.650477 12.927973 2.575383 17 C 5.494783 3.724706 4.702878 12.224069 2.547882 18 C 1.376922 5.958393 7.742722 6.860005 4.437054 19 C 6.854430 5.236297 5.196195 14.225783 3.865153 20 C 6.831021 4.753354 5.241032 13.578409 3.842982 21 C 6.045401 2.197705 1.324150 12.270696 3.586459 22 C 2.314732 6.442767 7.935086 7.765081 4.809859 23 C 7.394357 5.396796 5.450641 14.498162 4.330011 24 C 2.454119 6.672751 8.589573 5.390673 5.548985 25 C 6.371801 1.322619 1.353129 11.698042 4.114722 26 C 3.741406 7.856888 9.667638 4.830189 6.837164 27 C 2.834020 6.474194 8.565251 4.829581 5.612751 28 C 4.876780 8.716034 10.592931 3.509059 7.938298 29 C 4.218122 7.487768 9.593175 3.508161 6.906778 30 C 5.070886 8.554335 10.562182 2.590771 7.972176 31 C 6.464971 9.686617 11.699017 1.162884 9.290207 32 H 3.328280 4.962229 6.086434 10.935884 2.141656 33 H 2.955896 2.724011 4.164342 9.455295 2.160510 34 H 4.067696 3.300778 3.917924 11.117673 2.194140 35 H 2.795121 5.283251 7.151878 9.320426 2.832246 36 H 4.060599 5.511827 6.960572 11.066926 2.768817 37 H 3.254315 6.378977 7.966093 10.138462 3.500404 38 H 3.780341 1.908414 4.026531 9.721705 1.932701 39 H 5.266316 3.577738 4.945060 11.524701 2.710985 40 H 7.588109 6.067667 5.747665 15.064551 4.727659 41 H 7.571469 5.334196 5.830970 13.989428 4.712948 42 H 6.405045 3.226537 2.153653 12.889445 3.992882 43 H 3.358859 7.299309 8.677725 7.733498 5.828592 44 H 7.068895 2.102216 2.150335 11.845694 4.949591 45 H 4.102395 8.270266 9.927701 5.631958 7.126687 46 H 2.457282 5.727499 7.896072 5.648162 4.832328 47 H 5.842060 9.667452 11.471104 3.493510 8.916822 48 H 4.848522 7.624513 9.785392 3.491801 7.235015 11 12 13 14 15 11 C 0.000000 12 C 2.542441 0.000000 13 C 2.526555 2.526685 0.000000 14 C 1.529978 3.902160 3.074006 0.000000 15 C 1.504779 2.901868 3.872466 2.485986 0.000000 16 C 3.166189 3.091292 1.395261 3.833918 4.493183 17 C 3.568221 3.641108 1.396760 3.627655 4.915182 18 C 3.672735 4.446028 5.907965 4.275172 2.218878 19 C 4.445197 4.394657 2.450684 4.853048 5.830897 20 C 4.744134 4.804357 2.441647 4.684982 6.169189 21 C 4.893296 2.530594 3.598222 6.107019 5.428040 22 C 3.911384 4.575624 6.191351 4.752919 2.436896 23 C 5.073972 5.082044 2.796151 5.186543 6.529113 24 C 4.939674 5.570211 7.046641 5.329755 3.583077 25 C 5.630306 3.474161 4.226003 6.558417 6.128134 26 C 6.165864 6.711282 8.341397 6.597260 4.725942 27 C 5.226114 5.820296 7.063777 5.386771 4.125111 28 C 7.359248 7.840608 9.447256 7.675467 5.974412 29 C 6.588257 7.089964 8.335227 6.658282 5.509729 30 C 7.544490 8.009684 9.448545 7.705513 6.305724 31 C 8.918837 9.332163 10.748294 9.011880 7.715710 32 H 1.093869 2.811334 2.634045 2.149176 2.107107 33 H 2.791290 1.092979 3.464508 4.144589 2.566478 34 H 2.767190 1.089770 2.824738 4.235438 3.129518 35 H 2.166999 4.186630 3.545344 1.091179 2.746340 36 H 2.171170 4.238552 2.702790 1.092844 3.440991 37 H 2.162845 4.697947 4.015459 1.092952 2.716976 38 H 3.219718 2.407752 2.731342 3.784941 3.743200 39 H 3.755887 3.879819 2.131273 3.635364 4.941056 40 H 5.157675 5.076123 3.426583 5.632606 6.472949 41 H 5.626446 5.714120 3.426929 5.389066 7.025825 42 H 5.084062 2.870104 3.896154 6.381902 5.618647 43 H 4.945726 5.452178 7.192534 5.793905 3.497063 44 H 6.476596 4.456981 5.027947 7.272919 6.961044 45 H 6.348155 6.887743 8.606693 6.896546 4.853226 46 H 4.578648 5.218231 6.219420 4.637244 3.721811 47 H 8.296481 8.744057 10.430587 8.646269 6.869354 48 H 7.054379 7.521002 8.586087 6.993830 6.142203 16 17 18 19 20 16 C 0.000000 17 C 2.371333 0.000000 18 C 6.645068 6.816438 0.000000 19 C 1.384649 2.782955 8.003894 0.000000 20 C 2.758468 1.391088 8.151789 2.425145 0.000000 21 C 3.725189 4.279559 6.822017 4.482240 4.959660 22 C 6.660683 7.292556 1.372826 8.013165 8.559086 23 C 2.367337 2.385051 8.648787 1.386523 1.385828 24 C 7.920672 7.799721 1.469537 9.271532 9.168611 25 C 4.885155 4.340144 7.225827 5.558643 5.072521 26 C 9.131917 9.158223 2.508444 10.496769 10.523262 27 C 8.123715 7.584428 2.482190 9.425348 8.956458 28 C 10.329046 10.155563 3.777439 11.686561 11.533500 29 C 9.445323 8.755299 3.761151 10.729957 10.116713 30 C 10.473890 9.979489 4.269265 11.796892 11.353539 31 C 11.819392 11.198358 5.697134 13.128086 12.562691 32 H 2.748746 3.851701 4.305358 3.977394 4.820337 33 H 4.128006 4.496025 3.618391 5.460353 5.749780 34 H 2.877132 4.122484 4.792952 4.153807 5.113557 35 H 4.565786 3.839590 4.092166 5.584317 4.992037 36 H 3.372570 3.002919 5.342196 4.154346 3.847600 37 H 4.550312 4.629488 4.291109 5.512997 5.577639 38 H 4.014173 2.905893 4.926086 5.069773 4.223773 39 H 3.352379 1.084078 6.608107 3.866982 2.147281 40 H 2.152390 3.866415 8.656628 1.083518 3.411529 41 H 3.842612 2.165358 8.919528 3.401112 1.084226 42 H 3.640036 4.760065 7.106221 4.320452 5.315435 43 H 7.578198 8.331878 2.219663 8.919998 9.584987 44 H 5.777059 4.896035 7.922747 6.348383 5.537096 45 H 9.252708 9.547095 2.741459 10.619771 10.886071 46 H 7.363311 6.625666 2.671523 8.620165 7.986523 47 H 11.259161 11.185174 4.652341 12.625321 12.561639 48 H 9.786270 8.839678 4.629086 11.016504 10.168083 21 22 23 24 25 21 C 0.000000 22 C 6.876173 0.000000 23 C 5.025894 8.848913 0.000000 24 C 7.814880 2.535781 9.804758 0.000000 25 C 2.090497 7.642552 5.616976 7.915603 0.000000 26 C 8.877572 3.021837 11.105478 1.403154 9.051892 27 C 7.958040 3.773481 9.767785 1.402899 7.702115 28 C 9.912990 4.404207 12.212268 2.424289 9.873096 29 C 9.095516 4.954173 11.003685 2.425574 8.646689 30 C 10.015203 5.211124 12.170336 2.799903 9.692017 31 C 11.240608 6.615098 13.441634 4.227789 10.767041 32 H 4.934594 4.209975 4.843865 5.686184 6.027723 33 H 3.205948 3.810553 6.126002 4.648554 3.867425 34 H 2.645411 4.609910 5.098343 6.057431 4.135196 35 H 6.387986 4.865947 5.734599 4.896989 6.507186 36 H 6.128915 5.776917 4.328222 6.394329 6.569406 37 H 6.989742 4.628768 5.943497 5.352150 7.576611 38 H 3.655446 5.659291 5.121226 5.620302 3.118125 39 H 4.672534 7.275408 3.371617 7.422737 4.286248 40 H 4.989988 8.515275 2.162533 9.987571 6.303304 41 H 5.747958 9.430628 2.145208 9.840447 5.543567 42 H 1.081108 6.955263 5.101874 8.215148 3.150327 43 H 7.613894 1.080869 9.819669 2.944869 8.447330 44 H 3.136354 8.455005 6.215238 8.469736 1.081502 45 H 9.044478 2.724970 11.346285 2.164719 9.446240 46 H 7.335897 4.040408 8.864332 2.147542 6.972281 47 H 10.776024 5.063221 13.201687 3.407222 10.796843 48 H 9.409092 5.896259 11.158778 3.409048 8.732272 26 27 28 29 30 26 C 0.000000 27 C 2.415279 0.000000 28 C 1.384403 2.789042 0.000000 29 C 2.790840 1.385091 2.428808 0.000000 30 C 2.410766 2.409419 1.402795 1.401586 0.000000 31 C 3.715577 3.715089 2.451130 2.450630 1.427887 32 H 6.801276 6.145414 8.070642 7.523947 8.390426 33 H 5.736533 4.953330 6.839433 6.195005 7.040419 34 H 7.090282 6.511717 8.309664 7.820382 8.635975 35 H 6.226262 4.699563 7.170078 5.885798 7.027467 36 H 7.679594 6.375240 8.742246 7.615774 8.718033 37 H 6.497770 5.561764 7.598914 6.811571 7.739218 38 H 6.951198 5.271590 7.808405 6.351696 7.550702 39 H 8.811781 7.027900 9.701714 8.107050 9.391747 40 H 11.153354 10.249797 12.391666 11.581381 12.591876 41 H 11.220638 9.498157 12.158498 10.581068 11.871156 42 H 9.209895 8.519173 10.325704 9.712647 10.558159 43 H 2.913997 4.317357 4.247601 5.315799 5.289669 44 H 9.605254 8.104221 10.313677 8.925770 10.005198 45 H 1.084706 3.404824 2.130218 3.875444 3.387580 46 H 3.394021 1.083986 3.872959 2.145750 3.395517 47 H 2.145871 3.873722 1.084689 3.411613 2.160390 48 H 3.875689 2.147778 3.411727 1.084857 2.159063 31 32 33 34 35 31 C 0.000000 32 H 9.790491 0.000000 33 H 8.358467 3.246957 0.000000 34 H 9.997002 2.605138 1.778783 0.000000 35 H 8.269699 3.059379 4.261241 4.747939 0.000000 36 H 9.998029 2.496133 4.714227 4.527273 1.775996 37 H 9.048612 2.473795 4.847094 4.875641 1.773995 38 H 8.719192 4.031130 2.600500 3.458134 3.489840 39 H 10.542261 4.308271 4.540223 4.587055 3.527617 40 H 13.949528 4.506420 6.134054 4.630738 6.458707 41 H 13.017803 5.797714 6.606084 6.115696 5.549251 42 H 11.829818 4.894761 3.592231 2.544741 6.821153 43 H 6.622603 5.142836 4.649061 5.389858 5.923094 44 H 10.982482 6.959238 4.760217 5.187264 7.100708 45 H 4.579292 6.828297 5.931549 7.105173 6.686116 46 H 4.593399 5.584218 4.470579 6.007933 3.850435 47 H 2.675577 8.945395 7.724914 9.147279 8.186841 48 H 2.674709 8.056374 6.690299 8.346275 6.107364 36 37 38 39 40 36 H 0.000000 37 H 1.771870 0.000000 38 H 3.990960 4.818807 0.000000 39 H 3.150885 4.692612 2.428013 0.000000 40 H 4.962072 6.164335 6.045891 4.950413 0.000000 41 H 4.513220 6.280083 4.775503 2.497684 4.300147 42 H 6.387502 7.163554 4.486378 5.330705 4.606808 43 H 6.812740 5.590380 6.652915 8.336442 9.353800 44 H 7.254984 8.321937 3.643007 4.675679 7.128063 45 H 7.983441 6.702603 7.472254 9.312866 11.187341 46 H 5.552956 4.960790 4.363131 6.011670 9.497548 47 H 9.724348 8.507998 8.837724 10.758466 13.292093 48 H 7.867483 7.230815 6.442675 8.085365 11.925804 41 42 43 44 45 41 H 0.000000 42 H 6.193082 0.000000 43 H 10.475885 7.622168 0.000000 44 H 5.820232 4.167831 9.261214 0.000000 45 H 11.654935 9.254746 2.252702 10.083173 0.000000 46 H 8.481193 7.961006 4.790954 7.348890 4.297845 47 H 13.208597 11.141674 4.695344 11.244953 2.452169 48 H 10.528378 10.115209 6.337585 8.890975 4.960269 46 47 48 46 H 0.000000 47 H 4.957645 0.000000 48 H 2.478269 4.307778 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2762545 0.0625338 0.0595812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6606187476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.001433 -0.001312 0.004768 Rot= 1.000000 -0.000065 -0.000186 -0.000030 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3275 565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3001. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3543 234. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75087013 A.U. after 10 cycles NFock= 10 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 -0.000359414 -0.000039480 -0.000008360 2 9 0.000155607 -0.000502792 0.000142970 3 9 0.000261600 0.000025202 0.000108865 4 8 -0.000040678 -0.000895863 0.000317341 5 7 -0.000059767 -0.000539390 -0.000187406 6 7 0.000028759 -0.000083135 0.000375313 7 7 -0.000087596 0.000234452 0.000349400 8 7 0.000175537 -0.000181261 -0.000066840 9 7 -0.000419066 -0.000135307 0.000226889 10 6 0.000131027 0.000133886 -0.000220605 11 6 -0.000012292 0.000251116 -0.000411986 12 6 0.000314462 0.000262438 -0.000094166 13 6 0.000050980 0.000239930 -0.000211157 14 6 -0.000029511 0.000139139 0.000017385 15 6 0.000487267 -0.000171096 -0.000069519 16 6 -0.000018225 0.000141922 -0.000167760 17 6 0.000183506 -0.000239029 0.000166049 18 6 -0.000186306 0.000186615 -0.000304115 19 6 -0.000003110 0.000024251 -0.000132984 20 6 -0.000038155 -0.000096104 0.000180455 21 6 0.000301920 0.000851698 -0.000516435 22 6 0.000094494 -0.000060383 0.000060577 23 6 -0.000335413 -0.000011981 -0.000190027 24 6 0.000138205 0.000042757 -0.000194199 25 6 -0.000621643 -0.000115863 0.000483591 26 6 -0.000186496 0.000158855 -0.000418549 27 6 -0.000184852 -0.000203953 0.000406357 28 6 -0.000364048 0.000053633 -0.000357110 29 6 0.000223503 -0.000133903 0.000566362 30 6 0.000023407 -0.000019289 0.000093201 31 6 0.000761776 0.000245158 -0.000386789 32 1 -0.000294788 -0.000187680 0.000329170 33 1 0.000011231 0.000026661 -0.000114666 34 1 0.000054899 0.000006499 -0.000064785 35 1 -0.000043963 0.000114399 0.000186936 36 1 -0.000159143 0.000057941 -0.000024218 37 1 0.000024361 -0.000050893 0.000027422 38 1 0.000084754 0.000349170 -0.000071778 39 1 0.000195333 0.000082723 0.000089408 40 1 0.000015968 0.000025348 -0.000067426 41 1 -0.000018228 -0.000000754 0.000101181 42 1 -0.000113203 0.000056238 0.000028083 43 1 -0.000052481 0.000007601 -0.000109916 44 1 -0.000041874 0.000014217 0.000073666 45 1 -0.000044419 -0.000061194 0.000095998 46 1 -0.000213767 -0.000066384 0.000066439 47 1 0.000094827 0.000060791 -0.000147919 48 1 0.000115017 0.000003092 0.000045656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895863 RMS 0.000239150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779725 RMS 0.000207902 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= -8.82D-05 DEPred=-1.20D-04 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.5227D-01 4.1609D-01 Trust test= 7.33D-01 RLast= 1.39D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Eigenvalues --- 0.00237 0.00373 0.00607 0.00690 0.00736 Eigenvalues --- 0.00978 0.01160 0.01271 0.01462 0.01692 Eigenvalues --- 0.01697 0.01697 0.01717 0.01794 0.01824 Eigenvalues --- 0.01985 0.02071 0.02076 0.02138 0.02145 Eigenvalues --- 0.02158 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02270 0.02281 0.02302 0.02368 0.02498 Eigenvalues --- 0.02531 0.02572 0.02709 0.03778 0.04712 Eigenvalues --- 0.04838 0.05121 0.05516 0.05609 0.05686 Eigenvalues --- 0.05848 0.06479 0.07380 0.09234 0.12767 Eigenvalues --- 0.14231 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16053 0.16143 0.16985 Eigenvalues --- 0.17162 0.18455 0.19098 0.21630 0.22116 Eigenvalues --- 0.22479 0.23009 0.23294 0.23626 0.23893 Eigenvalues --- 0.24103 0.24293 0.24690 0.24835 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25261 Eigenvalues --- 0.25892 0.26875 0.27611 0.29253 0.29498 Eigenvalues --- 0.29583 0.31275 0.32160 0.33293 0.34393 Eigenvalues --- 0.34443 0.34458 0.34495 0.34724 0.34868 Eigenvalues --- 0.35322 0.35392 0.35407 0.35455 0.35484 Eigenvalues --- 0.35517 0.35606 0.35800 0.35824 0.35871 Eigenvalues --- 0.35955 0.39836 0.41126 0.41675 0.42391 Eigenvalues --- 0.42921 0.42970 0.44697 0.45491 0.45866 Eigenvalues --- 0.46653 0.46738 0.47348 0.47608 0.47662 Eigenvalues --- 0.47974 0.48132 0.48315 0.49357 0.51894 Eigenvalues --- 0.52910 0.53326 0.55447 0.56919 0.59219 Eigenvalues --- 0.61500 0.64669 1.26487 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.02337819D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.19022 0.20854 0.21029 0.39096 Iteration 1 RMS(Cart)= 0.02304312 RMS(Int)= 0.00016710 Iteration 2 RMS(Cart)= 0.00032641 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30174 -0.00011 0.00297 -0.00407 -0.00110 3.30064 R2 3.23168 0.00023 0.00274 -0.00308 -0.00034 3.23134 R3 2.55125 0.00026 0.00283 -0.00330 -0.00047 2.55078 R4 2.53158 -0.00028 -0.00341 0.00407 0.00067 2.53225 R5 2.65475 -0.00037 -0.00335 0.00346 0.00011 2.65486 R6 1.84514 0.00033 -0.00029 0.00049 0.00020 1.84535 R7 2.55069 -0.00018 -0.00048 -0.00019 -0.00066 2.55003 R8 2.73614 0.00046 -0.00173 0.00247 0.00074 2.73688 R9 2.53341 0.00026 0.00216 -0.00220 -0.00004 2.53337 R10 2.45446 -0.00040 -0.00298 0.00336 0.00039 2.45485 R11 2.60200 -0.00048 -0.00121 0.00066 -0.00055 2.60145 R12 2.49939 0.00026 0.00056 -0.00033 0.00022 2.49961 R13 2.50228 -0.00051 -0.00327 0.00311 -0.00016 2.50212 R14 2.55704 -0.00069 -0.00137 0.00093 -0.00044 2.55660 R15 2.19753 -0.00050 -0.00079 0.00074 -0.00005 2.19748 R16 2.94843 -0.00031 0.00165 -0.00381 -0.00215 2.94627 R17 2.92142 0.00029 0.00014 -0.00045 -0.00031 2.92111 R18 2.89876 -0.00039 -0.00058 0.00006 -0.00052 2.89823 R19 2.89124 -0.00034 -0.00042 -0.00012 -0.00053 2.89070 R20 2.84362 -0.00008 -0.00068 0.00036 -0.00031 2.84331 R21 2.06711 0.00048 0.00129 -0.00080 0.00049 2.06761 R22 2.06543 -0.00000 0.00021 -0.00014 0.00007 2.06550 R23 2.05937 -0.00008 0.00032 -0.00037 -0.00005 2.05931 R24 2.63666 -0.00004 -0.00114 0.00143 0.00030 2.63696 R25 2.63949 -0.00045 -0.00045 -0.00013 -0.00058 2.63891 R26 2.06203 -0.00012 -0.00043 0.00047 0.00004 2.06207 R27 2.06518 0.00014 0.00027 -0.00018 0.00009 2.06527 R28 2.06538 0.00006 0.00012 -0.00001 0.00011 2.06549 R29 2.61661 0.00006 -0.00052 0.00080 0.00028 2.61689 R30 2.62878 0.00006 -0.00065 0.00090 0.00025 2.62903 R31 2.04861 0.00009 0.00026 -0.00021 0.00006 2.04867 R32 2.59427 0.00009 -0.00037 0.00072 0.00036 2.59462 R33 2.77702 -0.00007 0.00011 -0.00037 -0.00026 2.77676 R34 2.62015 -0.00010 0.00052 -0.00090 -0.00037 2.61978 R35 2.04755 -0.00007 -0.00015 0.00004 -0.00011 2.04744 R36 2.61884 -0.00014 0.00026 -0.00059 -0.00033 2.61851 R37 2.04889 -0.00009 -0.00005 -0.00014 -0.00019 2.04870 R38 2.04300 0.00004 0.00034 -0.00044 -0.00009 2.04290 R39 2.04255 -0.00012 -0.00026 0.00006 -0.00020 2.04235 R40 2.65158 -0.00031 -0.00154 0.00148 -0.00006 2.65151 R41 2.65109 -0.00062 -0.00087 -0.00004 -0.00091 2.65018 R42 2.04374 -0.00004 -0.00013 -0.00005 -0.00018 2.04356 R43 2.61614 0.00011 -0.00010 0.00038 0.00028 2.61642 R44 2.04980 0.00011 0.00073 -0.00075 -0.00002 2.04978 R45 2.61744 0.00027 0.00003 0.00043 0.00046 2.61791 R46 2.04844 0.00014 0.00044 -0.00023 0.00021 2.04865 R47 2.65090 -0.00044 -0.00093 0.00039 -0.00055 2.65035 R48 2.04976 -0.00000 0.00022 -0.00032 -0.00009 2.04967 R49 2.64861 -0.00029 -0.00084 0.00060 -0.00024 2.64837 R50 2.05008 -0.00004 0.00023 -0.00042 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3.13997 D116 -0.00010 -0.00000 0.00021 -0.00030 -0.00010 -0.00019 D117 -0.00052 -0.00000 -0.00044 0.00041 -0.00003 -0.00055 D118 -3.14055 -0.00000 -0.00032 0.00046 0.00014 -3.14042 D119 3.13709 -0.00000 -0.00065 0.00064 -0.00001 3.13707 D120 -0.00295 -0.00000 -0.00054 0.00069 0.00015 -0.00279 D121 0.00184 0.00000 0.00022 -0.00026 -0.00005 0.00179 D122 -3.14131 -0.00000 0.00010 -0.00031 -0.00021 -3.14153 D123 -3.14134 0.00001 0.00037 -0.00026 0.00011 -3.14122 D124 -0.00131 0.00000 0.00025 -0.00030 -0.00005 -0.00136 Item Value Threshold Converged? Maximum Force 0.000780 0.000002 NO RMS Force 0.000208 0.000001 NO Maximum Displacement 0.159163 0.000006 NO RMS Displacement 0.022998 0.000004 NO Predicted change in Energy=-5.155810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747364 -1.696255 2.565302 2 9 0 -3.550392 -1.129420 1.738022 3 9 0 -7.012533 -1.082852 -1.403281 4 8 0 -0.867843 0.267426 -1.274880 5 7 0 -2.122430 2.033867 0.707945 6 7 0 1.550095 -1.021248 0.229418 7 7 0 -1.833161 2.728985 -0.411904 8 7 0 -3.515117 3.722162 0.713792 9 7 0 8.656338 0.944498 -1.650355 10 6 0 -1.552335 -0.215780 -0.147183 11 6 0 -0.884710 -1.565257 0.257769 12 6 0 -1.414621 0.805684 1.004812 13 6 0 -3.031790 -0.454430 -0.473416 14 6 0 -0.800386 -2.524146 -0.931091 15 6 0 0.478056 -1.381577 0.868499 16 6 0 -3.958006 -0.894951 0.472765 17 6 0 -3.520714 -0.238605 -1.763551 18 6 0 2.649179 -0.967157 1.056580 19 6 0 -5.296389 -1.113566 0.192406 20 6 0 -4.855918 -0.443683 -2.096215 21 6 0 -3.127641 2.634027 1.361071 22 6 0 2.398720 -1.300323 2.364800 23 6 0 -5.722039 -0.878469 -1.105844 24 6 0 3.946211 -0.565761 0.494690 25 6 0 -2.696859 3.729647 -0.363577 26 6 0 5.125099 -0.613331 1.254102 27 6 0 4.016577 -0.122554 -0.833989 28 6 0 6.337196 -0.225323 0.708898 29 6 0 5.223376 0.267016 -1.391687 30 6 0 6.392510 0.218374 -0.620425 31 6 0 7.640322 0.618383 -1.188185 32 1 0 -1.528033 -2.007911 1.024134 33 1 0 -0.355805 1.040710 1.140299 34 1 0 -1.815590 0.412111 1.938547 35 1 0 -0.146339 -2.116487 -1.703590 36 1 0 -1.790951 -2.692633 -1.360980 37 1 0 -0.398499 -3.487273 -0.606222 38 1 0 -1.058774 1.222974 -1.338561 39 1 0 -2.821145 0.092992 -2.522455 40 1 0 -5.977770 -1.454751 0.962599 41 1 0 -5.222162 -0.273145 -3.102252 42 1 0 -3.530496 2.256615 2.290562 43 1 0 3.078724 -1.328841 3.204342 44 1 0 -2.728411 4.488033 -1.133835 45 1 0 5.103055 -0.962931 2.280679 46 1 0 3.107031 -0.086729 -1.422810 47 1 0 7.242394 -0.267161 1.304977 48 1 0 5.266209 0.609864 -2.419945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.413208 0.000000 3 F 8.737387 4.675080 0.000000 4 O 4.605643 4.269055 6.292611 0.000000 5 N 5.059576 3.620293 6.171250 2.936988 0.000000 6 N 2.560541 5.320015 8.717115 3.125703 4.801058 7 N 5.925000 4.739025 6.506829 2.781338 1.349418 8 N 7.138353 4.958643 6.308889 4.785193 2.188596 9 N 9.343298 12.836920 15.801415 9.555597 11.087387 10 C 3.852012 2.894990 5.669512 1.404891 2.473290 11 C 2.829406 3.080092 6.367261 2.389148 3.832532 12 C 3.656366 2.973844 6.379820 2.405345 1.448295 13 C 5.005792 2.369603 4.135925 2.417869 2.900719 14 C 3.912250 4.078230 6.394612 2.813470 5.020928 15 C 1.746623 4.128928 7.833208 3.020716 4.295760 16 C 5.211652 1.349815 3.589567 3.735571 3.464480 17 C 6.251417 3.613232 3.610450 2.744556 3.636979 18 C 2.534705 6.239021 9.970606 4.396516 5.647650 19 C 6.518982 2.331884 2.343568 4.865397 4.499570 20 C 7.395638 4.108042 2.353653 4.133402 4.633954 21 C 5.934408 3.805831 6.045595 4.201872 1.340603 22 C 1.709953 5.984480 10.139892 5.135713 5.856858 23 C 7.483266 3.587004 1.340006 4.990477 4.972797 24 C 3.974679 7.619885 11.133901 5.196219 6.605448 25 C 7.062678 5.362441 6.547226 4.020292 2.086576 26 C 4.696438 8.704290 12.433995 6.564056 7.735154 27 C 4.971868 8.055312 11.085465 4.919759 6.686936 28 C 6.070922 9.982028 13.542966 7.489377 8.756096 29 C 6.288631 9.419349 12.310149 6.092339 7.841625 30 C 6.758870 10.307285 13.490783 7.289955 8.807087 31 C 8.182853 11.698273 14.752852 8.515842 10.045408 32 H 2.765821 2.317610 6.068593 3.301284 4.097469 33 H 3.276980 3.907956 7.435815 2.587130 2.072258 34 H 3.377390 2.329393 6.356961 3.353397 2.058792 35 H 4.381637 4.940301 6.950051 2.527331 5.190941 36 H 4.780325 3.891411 5.464257 3.101853 5.170119 37 H 3.818287 4.581418 7.082514 3.842545 5.931439 38 H 5.198479 4.605137 6.385004 0.976515 2.444811 39 H 6.466911 4.491966 4.494763 2.324276 3.832843 40 H 6.917688 2.568907 2.608914 5.838113 5.205665 41 H 8.353542 5.191943 2.597605 4.753062 5.426623 42 H 5.831017 3.430879 6.076274 4.874318 2.130011 43 H 2.445118 6.792278 11.096133 6.179554 6.677709 44 H 8.000628 6.362311 7.032856 4.614665 3.127667 45 H 4.426151 8.672044 12.663863 7.057436 7.978842 46 H 4.905471 7.443074 10.168492 3.993361 6.031941 47 H 6.768762 10.835832 14.532823 8.527449 9.661837 48 H 7.112723 9.901831 12.436495 6.249403 8.148832 6 7 8 9 10 6 N 0.000000 7 N 5.091362 0.000000 8 N 6.956359 2.254455 0.000000 9 N 7.608968 10.712038 12.706255 0.000000 10 C 3.227333 2.969947 4.483434 10.383775 0.000000 11 C 2.495000 4.448431 5.923158 10.048453 1.559101 12 C 3.567696 2.425149 3.605914 10.416016 1.545783 13 C 4.670003 3.402150 4.368866 11.830238 1.533679 14 C 3.021629 5.378807 7.006551 10.098439 2.551174 15 C 1.299049 4.886499 6.482091 8.867894 2.552092 16 C 5.514921 4.293078 4.644564 12.923347 2.575435 17 C 5.504322 3.671698 4.671716 12.234915 2.547093 18 C 1.376630 5.992436 7.752791 6.860603 4.434674 19 C 6.847206 5.208102 5.179675 14.223572 3.865136 20 C 6.839529 4.694655 5.200784 13.590693 3.842438 21 C 6.043418 2.197302 1.324063 12.279470 3.588569 22 C 2.314715 6.469485 7.932506 7.766497 4.805947 23 C 7.395082 5.349639 5.417323 14.503704 4.329506 24 C 2.453407 6.714046 8.608466 5.391419 5.546935 25 C 6.399943 1.322737 1.352895 11.760440 4.113777 26 C 3.741260 7.897090 9.682032 4.830358 6.834454 27 C 2.832317 6.521416 8.596736 4.830366 5.611878 28 C 4.876447 8.760073 10.613704 3.508985 7.935846 29 C 4.216705 7.537638 9.629763 3.508720 6.905950 30 C 5.070293 8.602809 10.593287 2.590933 7.970759 31 C 6.464430 9.736742 11.734342 1.162859 9.288943 32 H 3.328656 4.959183 6.072771 10.935769 2.141099 33 H 2.951920 2.728038 4.165734 9.434815 2.160569 34 H 4.037756 3.300429 3.917250 11.082641 2.194042 35 H 2.795345 5.290786 7.161160 9.319850 2.830532 36 H 4.060232 5.504223 6.958952 11.066089 2.768581 37 H 3.252167 6.382624 7.964402 10.135131 3.499246 38 H 3.781704 1.930399 4.060999 9.724102 1.932097 39 H 5.284134 3.518380 4.911799 11.542021 2.710561 40 H 7.575898 6.047370 5.738205 15.057923 4.727699 41 H 7.584401 5.266505 5.782618 14.007263 4.712044 42 H 6.387888 3.226051 2.152735 12.875225 3.996056 43 H 3.358793 7.325968 8.671459 7.736015 5.823944 44 H 7.107479 2.101644 2.149230 11.934654 4.947979 45 H 4.102999 8.306103 9.933686 5.631797 7.123690 46 H 2.455042 5.775438 7.932563 5.648895 4.832553 47 H 5.841895 9.710318 11.488613 3.493042 8.913959 48 H 4.846561 7.676195 9.829466 3.492452 7.234617 11 12 13 14 15 11 C 0.000000 12 C 2.541700 0.000000 13 C 2.525574 2.527505 0.000000 14 C 1.529694 3.900355 3.077719 0.000000 15 C 1.504613 2.895672 3.870317 2.485639 0.000000 16 C 3.152885 3.105486 1.395419 3.820426 4.480185 17 C 3.576906 3.631804 1.396451 3.649229 4.921812 18 C 3.672084 4.433973 5.905692 4.274875 2.218309 19 C 4.435223 4.405865 2.450752 4.844174 5.820064 20 C 4.750754 4.797897 2.441523 4.704592 6.174177 21 C 4.886922 2.530652 3.593480 6.105479 5.419295 22 C 3.910330 4.563595 6.185584 4.753411 2.436077 23 C 5.072560 5.083806 2.795927 5.192442 6.526279 24 C 4.938919 5.556942 7.045717 5.329006 3.582372 25 C 5.630805 3.473641 4.198897 6.559619 6.141881 26 C 6.165764 6.696542 8.339329 6.598307 4.725875 27 C 5.224552 5.808677 7.065383 5.383327 4.123680 28 C 7.358999 7.825676 9.446071 7.675886 5.974271 29 C 6.586854 7.077879 8.337355 6.654956 5.508572 30 C 7.543904 7.996100 9.449429 7.704264 6.305355 31 C 8.918253 9.318600 10.749689 9.010391 7.715429 32 H 1.094131 2.815946 2.630065 2.149156 2.107347 33 H 2.801725 1.093016 3.464161 4.146867 2.576174 34 H 2.757089 1.089741 2.836830 4.229310 3.102117 35 H 2.167020 4.181275 3.549872 1.091200 2.746926 36 H 2.170851 4.239907 2.708691 1.092891 3.440616 37 H 2.162644 4.696532 4.018707 1.093008 2.716083 38 H 3.217577 2.406690 2.730376 3.778055 3.743881 39 H 3.772164 3.863658 2.131338 3.669512 4.955567 40 H 5.142786 5.092512 3.426598 5.615600 6.456926 41 H 5.636735 5.703439 3.426568 5.415999 7.034768 42 H 5.073376 2.869719 3.903594 6.378732 5.597070 43 H 4.944390 5.439142 7.185324 5.794657 3.496057 44 H 6.479052 4.456406 4.995611 7.275235 6.981625 45 H 6.348881 6.872840 8.603448 6.899527 4.853878 46 H 4.576504 5.209135 6.222675 4.631490 3.719978 47 H 8.296476 8.728402 10.428644 8.647560 6.869403 48 H 7.052313 7.510046 8.589441 6.988726 6.140530 16 17 18 19 20 16 C 0.000000 17 C 2.371313 0.000000 18 C 6.633322 6.822867 0.000000 19 C 1.384797 2.782866 7.993766 0.000000 20 C 2.758541 1.391221 8.157245 2.424983 0.000000 21 C 3.732597 4.262603 6.814169 4.484830 4.940857 22 C 6.644704 7.294534 1.373014 7.998054 8.559455 23 C 2.367295 2.384919 8.646458 1.386326 1.385655 24 C 7.911099 7.807794 1.469398 9.263753 9.176338 25 C 4.865888 4.287853 7.256510 5.524796 5.008019 26 C 9.120997 9.164973 2.508861 10.487366 10.529678 27 C 8.117770 7.595282 2.481408 9.421620 8.967582 28 C 10.319658 10.163246 3.777918 11.678871 11.541324 29 C 9.440558 8.766587 3.760809 10.727573 10.128852 30 C 10.467461 9.989373 4.269701 11.792587 11.364129 31 C 11.813981 11.208666 5.697755 13.124945 12.574122 32 H 2.729003 3.856476 4.305035 3.961329 4.822676 33 H 4.143457 4.481700 3.615034 5.472547 5.738420 34 H 2.906351 4.127518 4.755461 4.182423 5.123992 35 H 4.556038 3.862181 4.093217 5.578858 5.013239 36 H 3.360120 3.029257 5.341968 4.146632 3.871999 37 H 4.533701 4.652041 4.290016 5.501057 5.599296 38 H 4.021450 2.894473 4.927706 5.075496 4.215459 39 H 3.352585 1.084107 6.622527 3.866922 2.147092 40 H 2.152384 3.866268 8.641229 1.083460 3.411327 41 H 3.842587 2.165234 8.929476 3.400968 1.084125 42 H 3.663266 4.760468 7.078405 4.344969 5.319039 43 H 7.560776 8.331935 2.219956 8.902843 9.583212 44 H 5.750616 4.833776 7.967151 6.303279 5.456582 45 H 9.239914 9.552478 2.742251 10.608111 10.890729 46 H 7.359428 6.638236 2.670610 8.618630 7.999341 47 H 11.248807 11.192013 4.652882 12.616469 12.568549 48 H 9.783578 8.852162 4.628398 11.016491 10.181956 21 22 23 24 25 21 C 0.000000 22 C 6.857642 0.000000 23 C 5.015396 8.841383 0.000000 24 C 7.812083 2.536064 9.804822 0.000000 25 C 2.088149 7.662217 5.562140 7.957231 0.000000 26 C 8.869301 3.023036 11.104055 1.403121 9.091830 27 C 7.965983 3.773176 9.771692 1.402416 7.754416 28 C 9.908802 4.405591 12.212495 2.424581 9.919987 29 C 9.106037 4.954436 11.008903 2.425508 8.704996 30 C 10.019730 5.212328 12.173783 2.800487 9.747391 31 C 11.247691 6.616610 13.446190 4.228561 10.826692 32 H 4.921368 4.209211 4.837574 5.685724 6.017596 33 H 3.204758 3.816706 6.125754 4.637338 3.869439 34 H 2.644214 4.568865 5.118032 6.019909 4.133092 35 H 6.391220 4.867776 5.742684 4.897566 6.517520 36 H 6.129406 5.776963 4.337019 6.393913 6.562100 37 H 6.984897 4.629704 5.949417 5.350116 7.577947 38 H 3.682295 5.660051 5.120182 5.622299 3.149179 39 H 4.651083 7.285162 3.371307 7.438698 4.231012 40 H 5.000012 8.494445 2.162396 9.974699 6.277029 41 H 5.723628 9.435125 2.145213 9.853054 5.468074 42 H 1.081058 6.914689 5.115387 8.190978 3.147892 43 H 7.590846 1.080763 9.809890 2.945681 8.466150 44 H 3.133891 8.487225 6.145074 8.528980 1.081408 45 H 9.029294 2.726598 11.342765 2.164669 9.478979 46 H 7.350078 4.039865 8.870163 2.147207 7.026510 47 H 10.768364 5.064763 13.200843 3.407426 10.841923 48 H 9.426030 5.896193 11.166181 3.408751 8.796145 26 27 28 29 30 26 C 0.000000 27 C 2.414499 0.000000 28 C 1.384550 2.788607 0.000000 29 C 2.790138 1.385336 2.428054 0.000000 30 C 2.410791 2.409750 1.402506 1.401458 0.000000 31 C 3.715944 3.715638 2.451306 2.450816 1.428074 32 H 6.801610 6.144095 8.070863 7.522833 8.390228 33 H 5.726178 4.936469 6.825336 6.175502 7.022545 34 H 7.049337 6.479737 8.269599 7.788360 8.599928 35 H 6.228602 4.697005 7.171668 5.883215 7.027188 36 H 7.680748 6.372630 8.742928 7.613229 8.717306 37 H 6.498498 5.555728 7.598647 6.805668 7.736266 38 H 6.952280 5.274867 7.809611 6.354690 7.552918 39 H 8.826328 7.046405 9.716901 8.125469 9.408766 40 H 11.138521 10.241555 12.378782 11.574663 12.582890 41 H 11.232068 9.514305 12.171520 10.598447 11.887037 42 H 9.177699 8.507737 10.297234 9.702977 10.540129 43 H 2.915997 4.317732 4.250016 5.316933 5.291870 44 H 9.664563 8.175713 10.382515 9.006353 10.083887 45 H 1.084696 3.404089 2.130180 3.874728 3.387414 46 H 3.393489 1.084098 3.872641 2.145931 3.395774 47 H 2.146010 3.873239 1.084640 3.410832 2.159912 48 H 3.874886 2.147853 3.410895 1.084755 2.158724 31 32 33 34 35 31 C 0.000000 32 H 9.790328 0.000000 33 H 8.338960 3.268287 0.000000 34 H 9.961590 2.602950 1.778568 0.000000 35 H 8.269054 3.059631 4.254347 4.737654 0.000000 36 H 9.997080 2.495343 4.717402 4.530664 1.775971 37 H 9.045316 2.474353 4.853328 4.867155 1.773938 38 H 8.721377 4.030031 2.583047 3.459726 3.481060 39 H 10.559290 4.320211 4.515732 4.584050 3.564677 40 H 13.941886 4.484409 6.153486 4.664911 6.446087 41 H 13.034645 5.803710 6.588390 6.122415 5.578364 42 H 11.814088 4.878512 3.588899 2.543033 6.821275 43 H 6.625266 5.141659 4.655215 5.346724 5.925302 44 H 11.067419 6.949462 4.762875 5.185162 7.114169 45 H 4.579443 6.829511 5.925723 7.062255 6.690383 46 H 4.593796 5.582320 4.453300 5.981618 3.844889 47 H 2.675517 8.945920 7.711697 9.105486 8.189314 48 H 2.674643 8.054574 6.668434 8.317898 6.102609 36 37 38 39 40 36 H 0.000000 37 H 1.772015 0.000000 38 H 3.983536 4.812350 0.000000 39 H 3.189049 4.728579 2.405081 0.000000 40 H 4.945788 6.141711 6.054921 4.950292 0.000000 41 H 4.545234 6.310983 4.762644 2.497019 4.300017 42 H 6.391779 7.154930 4.510916 5.324432 4.639706 43 H 6.812916 5.591986 6.653466 8.344235 9.330666 44 H 7.245163 8.325406 3.672903 4.610125 7.090137 45 H 7.986293 6.706236 7.472965 9.326200 11.169776 46 H 5.548404 4.951692 4.367648 6.031981 9.491853 47 H 9.725819 8.509115 8.838449 10.772825 13.277813 48 H 7.863295 7.222537 6.445984 8.104503 11.921883 41 42 43 44 45 41 H 0.000000 42 H 6.192242 0.000000 43 H 10.478183 7.574449 0.000000 44 H 5.723834 4.165220 9.294009 0.000000 45 H 11.664555 9.214325 2.254986 10.134287 0.000000 46 H 8.498867 7.958465 4.791052 7.420535 4.297403 47 H 13.220773 11.108375 4.697968 11.312675 2.452113 48 H 10.547568 10.113491 6.338475 8.978209 4.959452 46 47 48 46 H 0.000000 47 H 4.957278 0.000000 48 H 2.478219 4.306915 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2774900 0.0624759 0.0595461 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.4454705071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.78D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.001332 -0.002376 0.000376 Rot= 1.000000 -0.000020 0.000106 0.000013 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 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 3489 3068. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 3489 3068. Error on total polarization charges = 0.01047 SCF Done: E(RPBE1PBE) = -1793.75088187 A.U. after 10 cycles NFock= 10 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 -0.000247468 -0.000054494 0.000041269 2 9 0.000274464 0.000189406 0.000338851 3 9 0.000483494 0.000094505 0.000154259 4 8 -0.000131214 0.000590281 0.000179328 5 7 -0.000005011 -0.000641294 0.000080766 6 7 -0.000281505 -0.000271532 0.000522976 7 7 -0.000112904 0.000222960 0.000475312 8 7 0.000716131 -0.000849347 -0.000254303 9 7 -0.000399576 -0.000130084 0.000176493 10 6 0.000291738 0.000034526 -0.000168017 11 6 0.000167929 -0.000254834 -0.000136516 12 6 -0.000499115 0.000381401 -0.000100709 13 6 0.000052937 -0.000185194 -0.000108419 14 6 -0.000043700 0.000005944 -0.000138266 15 6 0.000390903 -0.000059967 -0.000307109 16 6 -0.000092048 0.000033125 -0.000323516 17 6 -0.000057008 0.000004219 -0.000017425 18 6 -0.000064931 0.000244201 -0.000001220 19 6 0.000228273 0.000060982 0.000017668 20 6 0.000147061 -0.000061584 0.000187465 21 6 -0.000003256 0.000496327 0.000298008 22 6 0.000231761 -0.000024360 -0.000030080 23 6 -0.000715527 -0.000088962 -0.000336241 24 6 0.000276920 -0.000024816 0.000010533 25 6 -0.000248253 0.000640024 -0.000588345 26 6 -0.000057071 0.000147445 -0.000332794 27 6 -0.000057685 0.000007284 -0.000103822 28 6 -0.000413088 -0.000047550 -0.000099148 29 6 0.000027738 -0.000164452 0.000544135 30 6 0.000028755 0.000031325 -0.000119671 31 6 0.000632364 0.000208406 -0.000235000 32 1 0.000090703 -0.000089795 0.000091247 33 1 0.000020481 -0.000124567 -0.000067778 34 1 -0.000273695 -0.000167499 0.000159788 35 1 -0.000061208 0.000106882 0.000215698 36 1 -0.000163187 0.000060238 -0.000038694 37 1 -0.000026305 -0.000033629 0.000027125 38 1 -0.000151651 -0.000196821 -0.000158312 39 1 0.000146362 -0.000020345 0.000097577 40 1 -0.000011235 0.000000441 -0.000046949 41 1 -0.000062476 -0.000009920 0.000047866 42 1 -0.000078265 -0.000075789 0.000074379 43 1 0.000059279 -0.000010524 -0.000093810 44 1 -0.000012812 0.000083257 -0.000033523 45 1 -0.000055352 -0.000060523 0.000116992 46 1 -0.000135118 -0.000063995 0.000101163 47 1 0.000102185 0.000042506 -0.000090693 48 1 0.000091186 0.000026192 -0.000028540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000849347 RMS 0.000242279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000737031 RMS 0.000169846 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= -1.17D-05 DEPred=-5.16D-05 R= 2.28D-01 Trust test= 2.28D-01 RLast= 1.00D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00325 0.00388 0.00672 0.00700 0.00871 Eigenvalues --- 0.00965 0.01160 0.01268 0.01496 0.01684 Eigenvalues --- 0.01697 0.01698 0.01729 0.01793 0.01822 Eigenvalues --- 0.01986 0.02072 0.02077 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02183 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02243 0.02269 Eigenvalues --- 0.02270 0.02282 0.02350 0.02411 0.02505 Eigenvalues --- 0.02555 0.02572 0.02903 0.03840 0.04782 Eigenvalues --- 0.04842 0.05098 0.05512 0.05613 0.05685 Eigenvalues --- 0.05848 0.06691 0.07393 0.09332 0.12794 Eigenvalues --- 0.14522 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16009 0.16050 0.16143 0.16961 Eigenvalues --- 0.17269 0.18778 0.19004 0.21972 0.22319 Eigenvalues --- 0.22569 0.22995 0.23242 0.23613 0.23948 Eigenvalues --- 0.24060 0.24278 0.24809 0.24885 0.24995 Eigenvalues --- 0.25000 0.25000 0.25000 0.25152 0.25293 Eigenvalues --- 0.26302 0.27216 0.27792 0.29285 0.29559 Eigenvalues --- 0.29801 0.31449 0.32365 0.33459 0.34358 Eigenvalues --- 0.34436 0.34452 0.34541 0.34804 0.35020 Eigenvalues --- 0.35353 0.35387 0.35408 0.35451 0.35483 Eigenvalues --- 0.35513 0.35604 0.35794 0.35835 0.35920 Eigenvalues --- 0.35952 0.39801 0.41137 0.41678 0.42395 Eigenvalues --- 0.42943 0.43056 0.44567 0.45564 0.45730 Eigenvalues --- 0.46502 0.46727 0.47287 0.47607 0.47637 Eigenvalues --- 0.48087 0.48136 0.48301 0.49131 0.52172 Eigenvalues --- 0.52954 0.53345 0.55302 0.56997 0.59176 Eigenvalues --- 0.61442 0.64847 1.26672 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-5.74056302D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40225 0.42673 0.16963 0.05692 -0.05554 Iteration 1 RMS(Cart)= 0.02014882 RMS(Int)= 0.00008114 Iteration 2 RMS(Cart)= 0.00015683 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30064 0.00007 0.00064 -0.00009 0.00055 3.30119 R2 3.23134 0.00036 0.00007 0.00086 0.00093 3.23228 R3 2.55078 0.00037 0.00014 0.00061 0.00075 2.55153 R4 2.53225 -0.00051 -0.00026 -0.00067 -0.00093 2.53132 R5 2.65486 -0.00002 0.00031 -0.00095 -0.00064 2.65422 R6 1.84535 -0.00015 -0.00006 -0.00002 -0.00008 1.84526 R7 2.55003 0.00029 0.00081 -0.00069 0.00012 2.55015 R8 2.73688 -0.00023 -0.00032 -0.00005 -0.00036 2.73652 R9 2.53337 -0.00006 -0.00025 0.00061 0.00036 2.53373 R10 2.45485 -0.00052 -0.00005 -0.00079 -0.00084 2.45401 R11 2.60145 -0.00018 0.00064 -0.00105 -0.00042 2.60104 R12 2.49961 -0.00002 -0.00027 0.00039 0.00012 2.49974 R13 2.50212 -0.00015 0.00060 -0.00131 -0.00071 2.50141 R14 2.55660 -0.00021 0.00048 -0.00097 -0.00049 2.55611 R15 2.19748 -0.00046 0.00011 -0.00040 -0.00029 2.19719 R16 2.94627 0.00043 0.00195 -0.00116 0.00078 2.94706 R17 2.92111 -0.00006 0.00056 -0.00048 0.00008 2.92119 R18 2.89823 -0.00038 0.00038 -0.00104 -0.00066 2.89757 R19 2.89070 -0.00016 0.00043 -0.00078 -0.00036 2.89035 R20 2.84331 0.00013 0.00045 -0.00043 0.00002 2.84332 R21 2.06761 0.00005 -0.00046 0.00083 0.00037 2.06798 R22 2.06550 -0.00002 -0.00012 0.00014 0.00002 2.06552 R23 2.05931 0.00030 -0.00007 0.00040 0.00033 2.05965 R24 2.63696 -0.00033 -0.00017 -0.00029 -0.00046 2.63650 R25 2.63891 -0.00022 0.00053 -0.00085 -0.00032 2.63859 R26 2.06207 -0.00015 -0.00005 -0.00020 -0.00026 2.06181 R27 2.06527 0.00015 -0.00006 0.00029 0.00024 2.06550 R28 2.06549 0.00003 -0.00010 0.00017 0.00006 2.06555 R29 2.61689 -0.00009 -0.00020 0.00006 -0.00014 2.61674 R30 2.62903 0.00001 -0.00015 0.00006 -0.00009 2.62893 R31 2.04867 0.00002 -0.00005 0.00013 0.00008 2.04875 R32 2.59462 -0.00009 -0.00030 0.00020 -0.00010 2.59452 R33 2.77676 0.00004 0.00024 -0.00019 0.00005 2.77681 R34 2.61978 0.00010 0.00030 -0.00014 0.00016 2.61993 R35 2.04744 -0.00003 0.00011 -0.00018 -0.00007 2.04738 R36 2.61851 -0.00001 0.00027 -0.00025 0.00002 2.61853 R37 2.04870 -0.00002 0.00018 -0.00023 -0.00005 2.04865 R38 2.04290 0.00012 0.00008 0.00010 0.00018 2.04309 R39 2.04235 -0.00003 0.00021 -0.00031 -0.00010 2.04224 R40 2.65151 -0.00027 0.00020 -0.00072 -0.00053 2.65099 R41 2.65018 -0.00019 0.00091 -0.00130 -0.00039 2.64979 R42 2.04356 0.00009 0.00021 -0.00016 0.00006 2.04362 R43 2.61642 -0.00006 -0.00025 0.00021 -0.00005 2.61637 R44 2.04978 0.00013 -0.00004 0.00032 0.00028 2.05006 R45 2.61791 0.00004 -0.00042 0.00050 0.00008 2.61799 R46 2.04865 0.00006 -0.00024 0.00039 0.00016 2.04881 R47 2.65035 -0.00016 0.00058 -0.00094 -0.00036 2.64999 R48 2.04967 0.00003 0.00006 0.00001 0.00007 2.04974 R49 2.64837 -0.00019 0.00029 -0.00063 -0.00033 2.64804 R50 2.04989 0.00004 0.00016 -0.00009 0.00007 2.04996 R51 2.69867 0.00025 -0.00043 0.00094 0.00051 2.69918 A1 1.56407 -0.00005 0.00041 -0.00072 -0.00032 1.56376 A2 1.86883 0.00006 0.00104 -0.00025 0.00079 1.86962 A3 2.09691 -0.00019 -0.00006 0.00011 0.00005 2.09696 A4 1.91180 -0.00020 -0.00001 -0.00068 -0.00068 1.91111 A5 2.27343 0.00040 0.00010 0.00062 0.00072 2.27416 A6 1.95430 0.00036 0.00043 0.00034 0.00078 1.95507 A7 1.79200 0.00045 0.00177 -0.00091 0.00086 1.79286 A8 1.78938 0.00074 0.00261 -0.00157 0.00104 1.79042 A9 1.87293 0.00006 0.00144 -0.00080 0.00065 1.87357 A10 1.90447 -0.00006 0.00094 -0.00049 0.00045 1.90492 A11 1.93133 0.00006 -0.00052 0.00024 -0.00028 1.93105 A12 1.91797 0.00037 -0.00012 0.00153 0.00142 1.91939 A13 1.91095 -0.00023 -0.00065 -0.00119 -0.00184 1.90912 A14 1.92548 -0.00018 -0.00104 0.00069 -0.00035 1.92513 A15 1.94369 -0.00049 0.00015 -0.00203 -0.00188 1.94181 A16 1.96883 0.00029 0.00115 -0.00047 0.00068 1.96950 A17 1.85493 0.00014 -0.00049 0.00103 0.00055 1.85547 A18 1.91991 0.00013 0.00020 -0.00016 0.00004 1.91994 A19 1.89988 0.00005 -0.00072 0.00102 0.00030 1.90018 A20 1.87300 -0.00012 -0.00041 0.00083 0.00042 1.87342 A21 1.94344 0.00006 0.00030 0.00032 0.00062 1.94406 A22 1.89282 -0.00009 -0.00071 0.00068 -0.00002 1.89280 A23 1.87767 0.00014 0.00025 0.00013 0.00038 1.87805 A24 1.89734 -0.00009 0.00021 -0.00135 -0.00114 1.89620 A25 1.94671 -0.00010 -0.00016 -0.00029 -0.00044 1.94626 A26 1.90486 0.00009 0.00008 0.00055 0.00064 1.90549 A27 2.14740 -0.00043 -0.00026 0.00007 -0.00019 2.14721 A28 2.10622 0.00024 0.00035 -0.00042 -0.00007 2.10616 A29 2.02956 0.00018 -0.00009 0.00035 0.00026 2.02981 A30 1.92736 -0.00028 0.00012 -0.00183 -0.00171 1.92565 A31 1.93091 -0.00007 0.00005 -0.00024 -0.00019 1.93072 A32 1.91945 0.00005 -0.00012 0.00057 0.00045 1.91990 A33 1.89905 0.00013 0.00001 0.00040 0.00041 1.89946 A34 1.89571 0.00012 0.00013 0.00045 0.00058 1.89629 A35 1.89055 0.00004 -0.00019 0.00071 0.00051 1.89106 A36 1.98303 -0.00010 -0.00068 0.00050 -0.00019 1.98285 A37 2.10829 0.00030 0.00047 0.00029 0.00075 2.10905 A38 2.19152 -0.00020 0.00015 -0.00068 -0.00053 2.19099 A39 2.08287 -0.00027 -0.00024 -0.00013 -0.00037 2.08250 A40 2.04228 0.00030 0.00002 0.00041 0.00044 2.04272 A41 2.15804 -0.00003 0.00022 -0.00029 -0.00007 2.15797 A42 2.13430 -0.00011 -0.00001 -0.00026 -0.00026 2.13404 A43 2.05791 -0.00012 -0.00015 -0.00094 -0.00108 2.05682 A44 2.09095 0.00023 0.00015 0.00119 0.00135 2.09229 A45 2.00130 -0.00010 -0.00002 -0.00029 -0.00030 2.00100 A46 2.07796 -0.00015 0.00071 -0.00141 -0.00070 2.07726 A47 2.20390 0.00025 -0.00069 0.00170 0.00101 2.20492 A48 2.04830 0.00003 -0.00007 0.00029 0.00022 2.04852 A49 2.11018 0.00003 0.00006 0.00012 0.00018 2.11036 A50 2.12470 -0.00005 0.00002 -0.00042 -0.00040 2.12430 A51 2.06604 0.00006 -0.00003 0.00042 0.00038 2.06642 A52 2.12108 0.00004 0.00013 0.00018 0.00031 2.12139 A53 2.09607 -0.00011 -0.00010 -0.00060 -0.00070 2.09537 A54 1.92748 -0.00028 -0.00161 0.00149 -0.00012 1.92736 A55 2.14363 0.00014 0.00014 0.00001 0.00015 2.14378 A56 2.21202 0.00014 0.00147 -0.00147 -0.00000 2.21201 A57 1.92205 -0.00010 -0.00014 0.00017 0.00003 1.92208 A58 2.10648 0.00015 0.00033 0.00015 0.00048 2.10697 A59 2.25464 -0.00005 -0.00019 -0.00032 -0.00052 2.25412 A60 2.06882 0.00002 0.00011 0.00002 0.00013 2.06895 A61 2.08424 0.00011 -0.00009 0.00049 0.00040 2.08464 A62 2.13013 -0.00014 -0.00001 -0.00052 -0.00053 2.12960 A63 2.12399 0.00018 -0.00097 0.00172 0.00074 2.12473 A64 2.08623 -0.00017 0.00058 -0.00131 -0.00073 2.08549 A65 2.07297 -0.00001 0.00040 -0.00041 -0.00001 2.07296 A66 2.00406 -0.00070 -0.00276 0.00168 -0.00108 2.00298 A67 2.12182 0.00038 0.00115 -0.00043 0.00072 2.12255 A68 2.15729 0.00032 0.00161 -0.00125 0.00036 2.15765 A69 2.10937 0.00002 -0.00025 0.00030 0.00005 2.10942 A70 2.10143 -0.00007 0.00013 -0.00049 -0.00036 2.10107 A71 2.07235 0.00004 0.00013 0.00018 0.00031 2.07267 A72 2.11062 -0.00010 -0.00005 -0.00038 -0.00043 2.11019 A73 2.07480 -0.00013 0.00028 -0.00115 -0.00087 2.07392 A74 2.09777 0.00023 -0.00023 0.00153 0.00130 2.09907 A75 2.09026 0.00014 -0.00030 0.00077 0.00047 2.09073 A76 2.09832 0.00007 -0.00026 0.00085 0.00059 2.09891 A77 2.09460 -0.00021 0.00056 -0.00162 -0.00106 2.09354 A78 2.08910 0.00021 -0.00053 0.00138 0.00085 2.08995 A79 2.10004 -0.00001 0.00003 0.00011 0.00014 2.10018 A80 2.09404 -0.00020 0.00050 -0.00149 -0.00099 2.09305 A81 2.09404 -0.00026 0.00073 -0.00166 -0.00093 2.09311 A82 2.09428 0.00007 -0.00037 0.00061 0.00025 2.09453 A83 2.09487 0.00018 -0.00037 0.00105 0.00068 2.09555 A84 3.14157 0.00001 0.00031 -0.00082 -0.00050 3.14107 A85 3.14114 0.00001 0.00019 -0.00011 0.00008 3.14122 D1 0.00667 0.00001 0.00009 -0.00026 -0.00017 0.00650 D2 3.12151 0.00002 -0.00235 0.00370 0.00135 3.12286 D3 -0.00526 0.00003 0.00051 0.00022 0.00072 -0.00454 D4 3.13064 0.00002 0.00050 -0.00000 0.00050 3.13114 D5 -2.80119 -0.00036 -0.00058 -0.00172 -0.00231 -2.80350 D6 -0.72377 0.00008 0.00062 -0.00062 0.00000 -0.72377 D7 1.39798 -0.00016 -0.00038 0.00007 -0.00032 1.39767 D8 3.10048 -0.00003 -0.00042 -0.00058 -0.00100 3.09948 D9 0.00315 -0.00013 -0.00117 -0.00182 -0.00299 0.00016 D10 -0.99018 -0.00001 -0.00492 0.00284 -0.00207 -0.99225 D11 1.09672 -0.00015 -0.00492 0.00181 -0.00311 1.09361 D12 -3.12829 -0.00001 -0.00507 0.00291 -0.00216 -3.13045 D13 2.09674 0.00008 -0.00400 0.00434 0.00034 2.09708 D14 -2.09954 -0.00005 -0.00401 0.00331 -0.00070 -2.10024 D15 -0.04136 0.00008 -0.00416 0.00440 0.00025 -0.04112 D16 -0.00867 0.00014 0.00121 0.00189 0.00310 -0.00557 D17 -3.13924 0.00002 0.00093 -0.00051 0.00042 -3.13882 D18 -3.10010 0.00006 0.00037 0.00050 0.00087 -3.09923 D19 0.05252 -0.00007 0.00009 -0.00190 -0.00180 0.05071 D20 -0.00605 -0.00004 -0.00066 0.00022 -0.00044 -0.00649 D21 -3.11939 -0.00006 0.00190 -0.00398 -0.00207 -3.12146 D22 0.00189 0.00006 0.00109 -0.00005 0.00104 0.00293 D23 -3.13384 0.00001 0.00013 0.00000 0.00013 -3.13370 D24 0.00333 0.00007 0.00079 0.00122 0.00201 0.00534 D25 3.14091 0.00003 0.00058 -0.00012 0.00045 3.14136 D26 0.00989 -0.00009 -0.00065 -0.00106 -0.00171 0.00818 D27 3.13993 0.00005 -0.00037 0.00147 0.00109 3.14102 D28 -0.00832 0.00001 -0.00011 -0.00014 -0.00024 -0.00856 D29 3.13739 0.00005 0.00011 0.00124 0.00135 3.13873 D30 -0.91310 -0.00007 -0.01311 -0.00084 -0.01395 -0.92705 D31 1.25564 -0.00006 -0.01186 -0.00299 -0.01485 1.24079 D32 -2.97972 0.00005 -0.01203 -0.00159 -0.01362 -2.99334 D33 -2.98181 -0.00023 -0.01501 -0.00064 -0.01565 -2.99746 D34 -0.81308 -0.00022 -0.01377 -0.00278 -0.01654 -0.82962 D35 1.23475 -0.00012 -0.01394 -0.00138 -0.01532 1.21943 D36 1.18393 -0.00009 -0.01325 -0.00170 -0.01495 1.16898 D37 -2.93053 -0.00008 -0.01200 -0.00384 -0.01584 -2.94637 D38 -0.88270 0.00003 -0.01217 -0.00244 -0.01461 -0.89731 D39 1.17739 -0.00035 -0.01200 0.00015 -0.01186 1.16553 D40 -0.90682 -0.00022 -0.01145 -0.00003 -0.01148 -0.91831 D41 -3.00796 -0.00021 -0.01159 0.00034 -0.01125 -3.01921 D42 -3.05663 -0.00010 -0.00977 -0.00022 -0.00999 -3.06662 D43 1.14234 0.00003 -0.00922 -0.00040 -0.00961 1.13273 D44 -0.95880 0.00004 -0.00936 -0.00002 -0.00938 -0.96818 D45 -0.94791 -0.00027 -0.01131 -0.00027 -0.01158 -0.95949 D46 -3.03212 -0.00014 -0.01076 -0.00044 -0.01120 -3.04333 D47 1.14992 -0.00013 -0.01090 -0.00007 -0.01097 1.13895 D48 -3.10606 0.00024 0.01213 -0.00125 0.01088 -3.09517 D49 0.03909 0.00020 0.00974 0.00197 0.01171 0.05079 D50 1.11618 0.00027 0.01107 0.00032 0.01139 1.12757 D51 -2.02186 0.00023 0.00868 0.00353 0.01221 -2.00965 D52 -0.99673 0.00008 0.01229 -0.00126 0.01103 -0.98570 D53 2.14841 0.00004 0.00990 0.00196 0.01186 2.16027 D54 1.12316 0.00006 0.00281 -0.00088 0.00193 1.12509 D55 -0.98034 0.00012 0.00268 -0.00002 0.00267 -0.97767 D56 -3.06810 0.00007 0.00297 -0.00111 0.00186 -3.06625 D57 -1.07292 -0.00005 0.00106 0.00133 0.00240 -1.07052 D58 3.10677 0.00000 0.00094 0.00219 0.00313 3.10990 D59 1.01900 -0.00004 0.00122 0.00110 0.00233 1.02133 D60 -3.12059 -0.00002 0.00186 -0.00018 0.00169 -3.11890 D61 1.05910 0.00004 0.00174 0.00068 0.00242 1.06152 D62 -1.02867 -0.00001 0.00202 -0.00041 0.00162 -1.02705 D63 1.92661 0.00020 0.00303 -0.00134 0.00169 1.92830 D64 -1.24512 0.00022 0.00028 0.00313 0.00341 -1.24170 D65 -2.17484 -0.00013 0.00423 -0.00448 -0.00025 -2.17509 D66 0.93662 -0.00011 0.00147 0.00000 0.00147 0.93809 D67 -0.11052 -0.00006 0.00324 -0.00287 0.00038 -0.11014 D68 3.00094 -0.00004 0.00049 0.00161 0.00210 3.00304 D69 -0.00225 0.00011 0.00114 -0.00001 0.00113 -0.00112 D70 3.14076 -0.00001 -0.00093 0.00143 0.00050 3.14126 D71 3.13594 0.00015 0.00344 -0.00309 0.00034 3.13628 D72 -0.00424 0.00002 0.00137 -0.00165 -0.00029 -0.00453 D73 -3.14097 -0.00001 0.00050 -0.00127 -0.00077 3.14145 D74 0.00878 0.00003 0.00052 -0.00112 -0.00060 0.00818 D75 0.00394 -0.00004 -0.00174 0.00174 0.00000 0.00394 D76 -3.12950 -0.00001 -0.00171 0.00188 0.00017 -3.12933 D77 -3.13860 -0.00012 -0.00216 0.00183 -0.00033 -3.13893 D78 0.00311 -0.00009 -0.00164 0.00137 -0.00027 0.00284 D79 0.00160 0.00001 -0.00013 0.00042 0.00029 0.00189 D80 -3.13987 0.00003 0.00038 -0.00004 0.00034 -3.13952 D81 -0.00110 0.00003 0.00088 -0.00061 0.00027 -0.00083 D82 -3.14057 0.00001 0.00048 -0.00070 -0.00022 -3.14078 D83 3.13219 -0.00001 0.00086 -0.00077 0.00008 3.13227 D84 -0.00728 -0.00003 0.00046 -0.00086 -0.00040 -0.00768 D85 0.00314 -0.00005 -0.00100 -0.00014 -0.00114 0.00200 D86 -3.13213 -0.00004 -0.00100 0.00009 -0.00090 -3.13303 D87 3.13838 -0.00000 0.00005 -0.00021 -0.00017 3.13821 D88 0.00310 0.00000 0.00005 0.00002 0.00007 0.00318 D89 -3.03437 -0.00001 0.00247 -0.00241 0.00005 -3.03432 D90 0.10715 -0.00000 0.00259 -0.00231 0.00027 0.10743 D91 0.11383 -0.00006 0.00138 -0.00234 -0.00096 0.11287 D92 -3.02783 -0.00005 0.00150 -0.00225 -0.00074 -3.02857 D93 3.14125 0.00002 0.00037 -0.00016 0.00021 3.14147 D94 0.00155 -0.00002 -0.00082 0.00083 0.00000 0.00155 D95 -0.00046 -0.00001 -0.00015 0.00030 0.00016 -0.00031 D96 -3.14017 -0.00004 -0.00135 0.00129 -0.00005 -3.14022 D97 -3.14147 -0.00003 -0.00074 0.00026 -0.00048 3.14123 D98 -0.00179 0.00000 0.00046 -0.00073 -0.00027 -0.00206 D99 -0.00198 -0.00001 -0.00035 0.00035 -0.00000 -0.00198 D100 3.13771 0.00002 0.00086 -0.00065 0.00021 3.13792 D101 -3.13656 0.00000 0.00010 0.00017 0.00027 -3.13629 D102 0.01260 0.00001 0.00003 0.00051 0.00054 0.01314 D103 0.00510 -0.00000 -0.00002 0.00008 0.00006 0.00516 D104 -3.12892 0.00000 -0.00009 0.00041 0.00032 -3.12860 D105 3.13782 -0.00001 -0.00001 -0.00036 -0.00037 3.13746 D106 -0.00174 -0.00001 -0.00001 -0.00037 -0.00039 -0.00212 D107 -0.00383 -0.00000 0.00011 -0.00026 -0.00016 -0.00399 D108 3.13979 -0.00000 0.00010 -0.00028 -0.00018 3.13961 D109 -0.00294 0.00000 -0.00007 0.00016 0.00010 -0.00285 D110 -3.14055 0.00000 -0.00009 0.00018 0.00008 -3.14047 D111 3.13120 0.00000 -0.00000 -0.00017 -0.00017 3.13104 D112 -0.00641 -0.00000 -0.00003 -0.00015 -0.00018 -0.00659 D113 0.00044 0.00000 -0.00011 0.00021 0.00010 0.00053 D114 -3.13973 0.00000 0.00006 -0.00001 0.00005 -3.13968 D115 3.13997 0.00000 -0.00010 0.00022 0.00012 3.14009 D116 -0.00019 0.00000 0.00007 -0.00000 0.00006 -0.00013 D117 -0.00055 -0.00000 0.00007 -0.00022 -0.00015 -0.00070 D118 -3.14042 -0.00001 -0.00012 -0.00006 -0.00019 -3.14060 D119 3.13707 -0.00000 0.00009 -0.00023 -0.00014 3.13693 D120 -0.00279 -0.00000 -0.00010 -0.00007 -0.00017 -0.00297 D121 0.00179 0.00000 0.00002 0.00004 0.00006 0.00185 D122 -3.14153 0.00000 0.00021 -0.00012 0.00009 -3.14143 D123 -3.14122 0.00000 -0.00015 0.00026 0.00011 -3.14111 D124 -0.00136 0.00001 0.00004 0.00010 0.00014 -0.00121 Item Value Threshold Converged? Maximum Force 0.000737 0.000002 NO RMS Force 0.000170 0.000001 NO Maximum Displacement 0.079162 0.000006 NO RMS Displacement 0.020182 0.000004 NO Predicted change in Energy=-2.871338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.755038 -1.698415 2.576085 2 9 0 -3.570497 -1.116518 1.737273 3 9 0 -6.995564 -1.097071 -1.445172 4 8 0 -0.859324 0.277740 -1.248864 5 7 0 -2.127464 2.036480 0.723529 6 7 0 1.548303 -1.022564 0.237475 7 7 0 -1.813390 2.736066 -0.386893 8 7 0 -3.511638 3.731408 0.710174 9 7 0 8.642602 0.947040 -1.679900 10 6 0 -1.552809 -0.212930 -0.130343 11 6 0 -0.886329 -1.563541 0.274308 12 6 0 -1.431100 0.803779 1.027703 13 6 0 -3.027656 -0.455579 -0.472461 14 6 0 -0.808109 -2.521671 -0.915337 15 6 0 0.478969 -1.382756 0.880250 16 6 0 -3.964019 -0.891641 0.465406 17 6 0 -3.501272 -0.249151 -1.769641 18 6 0 2.650883 -0.968442 1.059600 19 6 0 -5.298540 -1.114418 0.170659 20 6 0 -4.831997 -0.459077 -2.116717 21 6 0 -3.141074 2.639890 1.360883 22 6 0 2.406138 -1.302930 2.368509 23 6 0 -5.709431 -0.888765 -1.134093 24 6 0 3.944925 -0.566699 0.491038 25 6 0 -2.673909 3.740098 -0.351787 26 6 0 5.128022 -0.613622 1.243400 27 6 0 4.007271 -0.123397 -0.837792 28 6 0 6.336681 -0.224801 0.691247 29 6 0 5.210853 0.267003 -1.401930 30 6 0 6.384641 0.219263 -0.638038 31 6 0 7.629241 0.620347 -1.212724 32 1 0 -1.528340 -2.005003 1.042739 33 1 0 -0.373533 1.032895 1.181846 34 1 0 -1.850210 0.408031 1.952717 35 1 0 -0.153962 -2.114374 -1.687751 36 1 0 -1.800298 -2.685439 -1.343620 37 1 0 -0.409074 -3.486722 -0.592553 38 1 0 -1.053080 1.232775 -1.311028 39 1 0 -2.792269 0.078692 -2.521450 40 1 0 -5.988595 -1.451591 0.934824 41 1 0 -5.186961 -0.295801 -3.127958 42 1 0 -3.563641 2.260650 2.280942 43 1 0 3.090224 -1.332353 3.204627 44 1 0 -2.687522 4.502099 -1.119040 45 1 0 5.111843 -0.963715 2.270075 46 1 0 3.093754 -0.088539 -1.420649 47 1 0 7.245723 -0.266022 1.281562 48 1 0 5.248094 0.610106 -2.430359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444374 0.000000 3 F 8.752369 4.675407 0.000000 4 O 4.597998 4.267485 6.291429 0.000000 5 N 5.068553 3.612675 6.182298 2.931157 0.000000 6 N 2.560300 5.334822 8.708302 3.113946 4.806793 7 N 5.919516 4.737289 6.532061 2.774275 1.349480 8 N 7.153259 4.955884 6.332256 4.774978 2.188354 9 N 9.344811 12.848935 15.772943 9.535217 11.088628 10 C 3.854552 2.894050 5.668692 1.404553 2.473696 11 C 2.830274 3.089474 6.363722 2.389790 3.834367 12 C 3.665741 2.961090 6.378997 2.405494 1.448102 13 C 5.014683 2.369481 4.135453 2.417069 2.907077 14 C 3.912954 4.079410 6.371406 2.819674 5.020291 15 C 1.746914 4.147715 7.833125 3.013537 4.302236 16 C 5.232146 1.350214 3.589258 3.734341 3.466043 17 C 6.253148 3.613248 3.610309 2.743849 3.650664 18 C 2.535116 6.259931 9.967165 4.382184 5.654654 19 C 6.540102 2.332470 2.343311 4.864132 4.504392 20 C 7.400899 4.108145 2.353515 4.132577 4.648580 21 C 5.956282 3.799563 6.057716 4.194868 1.340794 22 C 1.710447 6.012767 10.147835 5.123197 5.866104 23 C 7.497353 3.587709 1.339516 4.989733 4.983804 24 C 3.975371 7.637864 11.123152 5.178914 6.610938 25 C 7.064527 5.362347 6.578024 4.010660 2.087395 26 C 4.698490 8.727029 12.427529 6.546314 7.741795 27 C 4.971142 8.064726 11.062519 4.900372 6.688630 28 C 6.072799 10.002075 13.530481 7.469878 8.761061 29 C 6.288223 9.427663 12.282475 6.072116 7.842163 30 C 6.760214 10.321394 13.469005 7.269908 8.809772 31 C 8.184521 11.711247 14.727134 8.495554 10.047279 32 H 2.767483 2.332849 6.074914 3.303020 4.098101 33 H 3.267664 3.892179 7.435676 2.591256 2.072080 34 H 3.407787 2.308691 6.347099 3.353946 2.059035 35 H 4.379452 4.939557 6.921075 2.532265 5.190239 36 H 4.782054 3.884201 5.433601 3.110440 5.164945 37 H 3.820140 4.586998 7.058275 3.847680 5.932175 38 H 5.193343 4.598773 6.384301 0.976472 2.437143 39 H 6.459594 4.491201 4.495385 2.322793 3.847699 40 H 6.944872 2.569708 2.608459 5.836822 5.207650 41 H 8.355285 5.192014 2.597084 4.752724 5.443712 42 H 5.866200 3.420657 6.077526 4.868757 2.130351 43 H 2.445845 6.823848 11.108515 6.166434 6.687986 44 H 7.996970 6.364513 7.072220 4.604820 3.128577 45 H 4.428903 8.700015 12.665313 7.041235 7.987525 46 H 4.902568 7.445902 10.139630 3.973727 6.031114 47 H 6.771745 10.859172 14.523773 8.508262 9.667966 48 H 7.112052 9.905449 12.401299 6.229523 8.147417 6 7 8 9 10 6 N 0.000000 7 N 5.081152 0.000000 8 N 6.958929 2.253510 0.000000 9 N 7.608203 10.686452 12.696090 0.000000 10 C 3.226096 2.971581 4.483445 10.377527 0.000000 11 C 2.494283 4.447836 5.926104 10.046018 1.559515 12 C 3.582852 2.425069 3.605617 10.432215 1.545826 13 C 4.665285 3.415898 4.377639 11.816098 1.533329 14 C 3.021419 5.379000 7.003738 10.096160 2.549722 15 C 1.298605 4.881112 6.489110 8.867199 2.553021 16 C 5.518586 4.302543 4.651574 12.919365 2.574782 17 C 5.488614 3.697628 4.689823 12.202975 2.546589 18 C 1.376409 5.978751 7.758051 6.861095 4.433711 19 C 6.847785 5.223347 5.192891 14.213712 3.864425 20 C 6.824072 4.723687 5.224445 13.554807 3.841789 21 C 6.055234 2.196978 1.323689 12.286868 3.589557 22 C 2.314258 6.458339 7.944476 7.768234 4.806831 23 C 7.387408 5.373717 5.438530 14.479258 4.329176 24 C 2.452734 6.696059 8.609417 5.391896 5.544037 25 C 6.391968 1.322803 1.352636 11.731517 4.114892 26 C 3.740790 7.877910 9.685419 4.830488 6.832366 27 C 2.830411 6.500764 8.590093 4.831281 5.605621 28 C 4.875541 8.738008 10.613262 3.508963 7.932163 29 C 4.214843 7.514423 9.620027 3.509504 6.898869 30 C 5.069401 8.579341 10.587217 2.591047 7.965404 31 C 6.463748 9.711928 11.725844 1.162705 9.283100 32 H 3.328568 4.960124 6.078690 10.935053 2.142019 33 H 2.968198 2.726705 4.165591 9.459791 2.159771 34 H 4.066761 3.300739 3.917792 11.116903 2.193896 35 H 2.792177 5.288923 7.155222 9.314068 2.828036 36 H 4.059328 5.505289 6.951451 11.061742 2.765247 37 H 3.254589 6.382592 7.963944 10.137722 3.498498 38 H 3.775130 1.921453 4.046348 9.706902 1.932307 39 H 5.259752 3.546290 4.929829 11.498631 2.709003 40 H 7.581239 6.059351 5.748848 15.055302 4.727056 41 H 7.564265 5.299683 5.810024 13.960600 4.711648 42 H 6.409932 3.225948 2.152474 12.899853 3.997041 43 H 3.358196 7.314128 8.686112 7.738419 5.825194 44 H 7.092548 2.102146 2.149222 11.888007 4.949403 45 H 4.102895 8.288951 9.941926 5.632010 7.123431 46 H 2.451571 5.755616 7.922348 5.650606 4.823994 47 H 5.841495 9.688333 11.490289 3.491854 8.911255 48 H 4.844729 7.652451 9.815211 3.492764 7.226323 11 12 13 14 15 11 C 0.000000 12 C 2.543341 0.000000 13 C 2.523990 2.526948 0.000000 14 C 1.529506 3.901556 3.064517 0.000000 15 C 1.504622 2.907067 3.871163 2.485524 0.000000 16 C 3.155970 3.099405 1.395178 3.810935 4.489258 17 C 3.569772 3.635850 1.396280 3.625921 4.914193 18 C 3.671879 4.450210 5.903901 4.275222 2.218341 19 C 4.436221 4.401261 2.450425 4.829464 5.827103 20 C 4.743958 4.800863 2.441155 4.678598 6.167767 21 C 4.892172 2.531072 3.599436 6.104557 5.432992 22 C 3.910746 4.578250 6.189930 4.753984 2.436241 23 C 5.069637 5.083520 2.795947 5.170802 6.526706 24 C 4.937781 5.573855 7.039714 5.328334 3.581939 25 C 5.631698 3.474124 4.212292 6.558091 6.140211 26 C 6.165542 6.713988 8.335721 6.598367 4.726218 27 C 5.220929 5.823710 7.052234 5.380113 4.121477 28 C 7.357849 7.842805 9.439189 7.674943 5.974059 29 C 6.583031 7.092727 8.322203 6.651419 5.506431 30 C 7.541736 8.012625 9.437911 7.702290 6.304652 31 C 8.916029 9.335038 10.736623 9.008307 7.714879 32 H 1.094327 2.810505 2.635240 2.149358 2.107814 33 H 2.797868 1.093024 3.463619 4.149937 2.579359 34 H 2.762828 1.089918 2.830847 4.230232 3.127647 35 H 2.165515 4.185737 3.533646 1.091064 2.744175 36 H 2.170642 4.234869 2.690279 1.093017 3.440587 37 H 2.162833 4.698741 4.007396 1.093043 2.717433 38 H 3.218770 2.407613 2.729961 3.783179 3.740305 39 H 3.761090 3.869757 2.130542 3.643951 4.940485 40 H 5.146060 5.085871 3.426317 5.604071 6.468160 41 H 5.628323 5.708335 3.426338 5.387442 7.024953 42 H 5.081242 2.870682 3.904665 6.378069 5.619524 43 H 4.945016 5.453845 7.191534 5.795307 3.496272 44 H 6.479020 4.456980 5.011220 7.273721 6.975338 45 H 6.349878 6.890401 8.604136 6.900718 4.854970 46 H 4.570511 5.221586 6.205276 4.626014 3.715675 47 H 8.296287 8.746209 10.423763 8.647457 6.870015 48 H 7.047773 7.523784 8.570711 6.984333 6.138093 16 17 18 19 20 16 C 0.000000 17 C 2.371152 0.000000 18 C 6.641980 6.809625 0.000000 19 C 1.384720 2.782737 8.000303 0.000000 20 C 2.758234 1.391172 8.145056 2.424711 0.000000 21 C 3.735081 4.275100 6.830637 4.490670 4.955454 22 C 6.661071 7.289185 1.372962 8.014246 8.556865 23 C 2.367460 2.385161 8.643696 1.386408 1.385667 24 C 7.915658 7.788283 1.469423 9.265219 9.156764 25 C 4.877007 4.313809 7.246778 5.543281 5.040376 26 C 9.129501 9.147456 2.509162 10.493558 10.512670 27 C 8.113568 7.567190 2.480723 9.412609 8.937616 28 C 10.324733 10.141098 3.778067 11.680787 11.518633 29 C 9.434388 8.735144 3.760173 10.715815 10.094401 30 C 10.466445 9.961486 4.270078 11.786832 11.334002 31 C 11.811262 11.178305 5.698399 13.116809 12.540527 32 H 2.739602 3.858102 4.305885 3.970903 4.825577 33 H 4.136269 4.487501 3.628690 5.467097 5.743205 34 H 2.892997 4.124784 4.790843 4.169480 5.118909 35 H 4.543974 3.832786 4.090019 5.560601 4.980766 36 H 3.342450 3.001716 5.341962 4.122965 3.839995 37 H 4.526738 4.629156 4.293563 5.487914 5.572428 38 H 4.017765 2.898288 4.917782 5.072341 4.218022 39 H 3.351993 1.084151 6.599115 3.866828 2.147905 40 H 2.152395 3.866105 8.653877 1.083425 3.410969 41 H 3.842249 2.165353 8.911784 3.400509 1.084097 42 H 3.659701 4.765524 7.109081 4.342148 5.324007 43 H 7.580231 8.328534 2.219592 8.923217 9.583365 44 H 5.764750 4.864139 7.948073 6.326610 5.496126 45 H 9.253827 9.540212 2.742553 10.621033 10.880191 46 H 7.349445 6.606206 2.668707 8.603214 7.964882 47 H 11.256813 11.171751 4.653516 12.621902 12.548182 48 H 9.772601 8.816250 4.627864 10.998671 10.141486 21 22 23 24 25 21 C 0.000000 22 C 6.879876 0.000000 23 C 5.027202 8.848854 0.000000 24 C 7.826252 2.536690 9.795476 0.000000 25 C 2.088525 7.657612 5.590417 7.941525 0.000000 26 C 8.886905 3.024841 11.098583 1.402843 9.075772 27 C 7.973002 3.772968 9.751301 1.402210 7.733109 28 C 9.923845 4.407350 12.201702 2.424350 9.899449 29 C 9.111444 4.954525 10.984540 2.425069 8.679554 30 C 10.029674 5.213912 12.154850 2.800850 9.722940 31 C 11.256184 6.618536 13.424000 4.229192 10.799489 32 H 4.927185 4.210783 4.844182 5.685923 6.021895 33 H 3.205272 3.819793 6.126023 4.656715 3.869459 34 H 2.645334 4.606166 5.109174 6.055591 4.134235 35 H 6.389056 4.864751 5.715933 4.893189 6.512280 36 H 6.121367 5.778005 4.307349 6.392388 6.560065 37 H 6.986781 4.632738 5.927599 5.353318 7.577228 38 H 3.671349 5.651104 5.119946 5.609421 3.135905 39 H 4.664108 7.269389 3.372027 7.408198 4.257621 40 H 5.003011 8.517576 2.162203 9.982725 6.292546 41 H 5.740525 9.427652 2.144779 9.826590 5.505546 42 H 1.081155 6.953060 5.117196 8.220476 3.148278 43 H 7.616244 1.080709 9.821159 2.946235 8.461860 44 H 3.134254 8.473885 6.180095 8.501435 1.081438 45 H 9.051146 2.728662 11.344335 2.164322 9.466676 46 H 7.352165 4.037979 8.844125 2.146550 7.004775 47 H 10.785924 5.067367 13.193150 3.407433 10.822011 48 H 9.427177 5.896231 11.135271 3.408471 8.767865 26 27 28 29 30 26 C 0.000000 27 C 2.414076 0.000000 28 C 1.384526 2.788260 0.000000 29 C 2.789289 1.385379 2.427087 0.000000 30 C 2.410932 2.410230 1.402316 1.401282 0.000000 31 C 3.716358 3.716503 2.451549 2.451378 1.428342 32 H 6.803188 6.141647 8.071631 7.520315 8.389734 33 H 5.742988 4.960584 6.844666 6.200633 7.046055 34 H 7.088203 6.509949 8.307645 7.818705 8.634837 35 H 6.224408 4.690659 7.166489 5.876554 7.021474 36 H 7.680281 6.367714 8.741044 7.607664 8.713689 37 H 6.502681 5.556636 7.602203 6.806550 7.738925 38 H 6.938321 5.260257 7.793728 6.338598 7.536565 39 H 8.796840 7.007802 9.682524 8.083238 9.369241 40 H 11.152425 10.238340 12.388574 11.568994 12.584221 41 H 11.207527 9.476734 12.140251 10.555115 11.847657 42 H 9.213194 8.528124 10.330585 9.722650 10.566742 43 H 2.918151 4.317835 4.252438 5.317459 5.294031 44 H 9.635063 8.142147 10.346833 8.966626 10.043813 45 H 1.084845 3.403682 2.130473 3.874027 3.387708 46 H 3.392803 1.084182 3.872370 2.146827 3.396639 47 H 2.146378 3.872928 1.084678 3.409683 2.159126 48 H 3.874071 2.148008 3.409768 1.084791 2.157988 31 32 33 34 35 31 C 0.000000 32 H 9.789835 0.000000 33 H 8.363525 3.252961 0.000000 34 H 9.996253 2.598921 1.779121 0.000000 35 H 8.263329 3.058832 4.264752 4.742657 0.000000 36 H 9.993076 2.496330 4.715893 4.520828 1.776222 37 H 9.048046 2.474354 4.855584 4.870767 1.774226 38 H 8.704449 4.031042 2.591556 3.459430 3.486222 39 H 10.517320 4.317724 4.524952 4.584115 3.530617 40 H 13.940959 4.495752 6.145129 4.649788 6.431184 41 H 12.990862 5.805307 6.596131 6.119032 5.541885 42 H 11.839633 4.885836 3.590569 2.544755 6.820358 43 H 6.627873 5.143671 4.656571 5.385545 5.922133 44 H 11.023265 6.954089 4.762772 5.186345 7.107747 45 H 4.580003 6.832472 5.938017 7.102998 6.687085 46 H 4.595258 5.577174 4.478022 6.005744 3.837058 47 H 2.674733 8.947920 7.729824 9.145533 8.184654 48 H 2.674435 8.051165 6.695481 8.344945 6.095610 36 37 38 39 40 36 H 0.000000 37 H 1.772473 0.000000 38 H 3.988959 4.817116 0.000000 39 H 3.164129 4.702387 2.412842 0.000000 40 H 4.924989 6.132348 6.050536 4.950161 0.000000 41 H 4.512618 6.280005 4.767259 2.498529 4.299380 42 H 6.380488 7.158251 4.501300 5.330940 4.633915 43 H 6.814293 5.595084 6.643642 8.329629 9.359015 44 H 7.245571 8.324048 3.660155 4.641578 7.110686 45 H 7.987542 6.711240 7.460237 9.301630 11.191097 46 H 5.540900 4.950071 4.353633 5.990409 9.481310 47 H 9.725001 8.513585 8.822587 10.739786 13.291838 48 H 7.856299 7.222539 6.430039 8.058420 11.909585 41 42 43 44 45 41 H 0.000000 42 H 6.198936 0.000000 43 H 10.473197 7.618188 0.000000 44 H 5.770857 4.165520 9.279939 0.000000 45 H 11.646898 9.255306 2.257483 10.108972 0.000000 46 H 8.457429 7.971285 4.789599 7.388374 4.296517 47 H 13.191527 11.145635 4.701427 11.276844 2.453034 48 H 10.497508 10.127553 6.338975 8.935388 4.958785 46 47 48 46 H 0.000000 47 H 4.957044 0.000000 48 H 2.479677 4.305401 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757018 0.0625362 0.0596440 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1143341821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.001591 0.000594 -0.002069 Rot= 1.000000 -0.000067 -0.000009 -0.000064 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 3.89D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2846 2651. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 3496 3069. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75091035 A.U. after 9 cycles NFock= 9 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 -0.000073652 -0.000000564 -0.000016281 2 9 0.000069285 -0.000009738 0.000083643 3 9 0.000155883 0.000039444 0.000053927 4 8 0.000022132 0.000029816 0.000071798 5 7 0.000002697 -0.000197355 0.000107470 6 7 -0.000114259 -0.000104883 0.000168045 7 7 -0.000279611 0.000098715 0.000023110 8 7 0.000376315 -0.000318804 -0.000083160 9 7 -0.000107702 -0.000027988 0.000026928 10 6 0.000071269 0.000104149 -0.000093337 11 6 0.000017224 -0.000102881 -0.000019767 12 6 0.000028320 0.000091417 0.000073854 13 6 -0.000050741 0.000000765 0.000003712 14 6 -0.000015148 -0.000093948 -0.000094643 15 6 0.000029922 0.000095704 -0.000065113 16 6 -0.000068305 0.000000163 -0.000069039 17 6 -0.000060699 0.000025424 -0.000050175 18 6 -0.000041827 0.000033194 0.000053040 19 6 0.000114424 0.000026586 0.000063213 20 6 0.000043713 -0.000020861 0.000057693 21 6 -0.000120706 -0.000028346 0.000217520 22 6 0.000108937 0.000004061 -0.000012046 23 6 -0.000225701 -0.000039874 -0.000140919 24 6 0.000109053 -0.000038702 0.000058258 25 6 0.000011483 0.000389537 -0.000273927 26 6 0.000036926 0.000052330 -0.000060678 27 6 0.000021911 0.000049250 -0.000184593 28 6 -0.000137736 -0.000052267 0.000065409 29 6 -0.000043713 -0.000049807 0.000134836 30 6 0.000004308 0.000033865 -0.000114422 31 6 0.000135091 0.000036928 -0.000011404 32 1 -0.000002837 -0.000017548 0.000032064 33 1 0.000013441 -0.000008951 0.000005754 34 1 -0.000039760 -0.000034394 -0.000007251 35 1 -0.000006133 0.000027722 0.000044523 36 1 0.000014348 -0.000006443 -0.000002870 37 1 -0.000004466 0.000000067 -0.000015264 38 1 -0.000033979 0.000038424 -0.000076743 39 1 0.000039000 0.000016848 0.000041461 40 1 -0.000016334 -0.000005617 -0.000007508 41 1 -0.000024942 0.000001597 -0.000003978 42 1 -0.000025223 -0.000044383 0.000029116 43 1 0.000043870 -0.000015007 -0.000015437 44 1 0.000003488 0.000022780 -0.000031604 45 1 -0.000009557 -0.000010200 0.000038584 46 1 -0.000009811 -0.000008976 0.000031762 47 1 0.000028934 0.000002945 -0.000001739 48 1 0.000010867 0.000015809 -0.000033822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389537 RMS 0.000090897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386134 RMS 0.000057816 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= -2.85D-05 DEPred=-2.87D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 4.2426D-01 1.9184D-01 Trust test= 9.92D-01 RLast= 6.39D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00351 0.00400 0.00673 0.00686 0.00848 Eigenvalues --- 0.00999 0.01153 0.01274 0.01495 0.01688 Eigenvalues --- 0.01697 0.01700 0.01719 0.01794 0.01807 Eigenvalues --- 0.01984 0.02072 0.02076 0.02138 0.02145 Eigenvalues --- 0.02168 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02242 0.02268 Eigenvalues --- 0.02271 0.02282 0.02360 0.02473 0.02510 Eigenvalues --- 0.02566 0.02593 0.02893 0.03861 0.04761 Eigenvalues --- 0.04886 0.05174 0.05539 0.05612 0.05681 Eigenvalues --- 0.05841 0.06704 0.07465 0.09252 0.12790 Eigenvalues --- 0.14180 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16010 0.16039 0.16160 0.16856 Eigenvalues --- 0.17300 0.18894 0.19129 0.21853 0.22239 Eigenvalues --- 0.22525 0.22931 0.23303 0.23609 0.23781 Eigenvalues --- 0.24143 0.24492 0.24652 0.24826 0.24964 Eigenvalues --- 0.24999 0.25000 0.25000 0.25102 0.25289 Eigenvalues --- 0.26142 0.27524 0.28681 0.29282 0.29352 Eigenvalues --- 0.29995 0.31519 0.32510 0.33214 0.34354 Eigenvalues --- 0.34441 0.34457 0.34519 0.34756 0.34925 Eigenvalues --- 0.35312 0.35396 0.35408 0.35461 0.35483 Eigenvalues --- 0.35517 0.35606 0.35811 0.35821 0.35903 Eigenvalues --- 0.35999 0.39702 0.41076 0.41677 0.42384 Eigenvalues --- 0.42917 0.42974 0.44516 0.45429 0.46053 Eigenvalues --- 0.46667 0.46728 0.47357 0.47545 0.47641 Eigenvalues --- 0.47935 0.48131 0.48384 0.49308 0.51943 Eigenvalues --- 0.52912 0.53284 0.55400 0.56889 0.60084 Eigenvalues --- 0.61950 0.64698 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-5.91821611D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97930 0.13269 0.03041 -0.10669 -0.03773 RFO-DIIS coefs: 0.00201 Iteration 1 RMS(Cart)= 0.00699723 RMS(Int)= 0.00000763 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30119 0.00002 -0.00032 0.00037 0.00005 3.30124 R2 3.23228 0.00011 -0.00016 0.00068 0.00051 3.23279 R3 2.55153 0.00010 -0.00017 0.00046 0.00029 2.55182 R4 2.53132 -0.00017 0.00024 -0.00065 -0.00041 2.53091 R5 2.65422 0.00002 0.00004 -0.00013 -0.00008 2.65414 R6 1.84526 0.00005 0.00001 0.00006 0.00007 1.84533 R7 2.55015 0.00025 -0.00026 0.00063 0.00037 2.55051 R8 2.73652 -0.00004 0.00013 -0.00025 -0.00013 2.73639 R9 2.53373 -0.00005 -0.00001 0.00000 -0.00001 2.53373 R10 2.45401 -0.00016 0.00016 -0.00054 -0.00039 2.45362 R11 2.60104 0.00001 -0.00014 -0.00003 -0.00017 2.60087 R12 2.49974 -0.00005 0.00006 -0.00008 -0.00002 2.49971 R13 2.50141 0.00003 -0.00005 -0.00011 -0.00016 2.50124 R14 2.55611 -0.00003 -0.00006 -0.00016 -0.00022 2.55589 R15 2.19719 -0.00011 0.00001 -0.00017 -0.00016 2.19703 R16 2.94706 0.00016 -0.00070 0.00117 0.00047 2.94752 R17 2.92119 -0.00000 -0.00024 0.00015 -0.00009 2.92110 R18 2.89757 0.00001 -0.00005 -0.00014 -0.00018 2.89739 R19 2.89035 0.00009 -0.00008 0.00023 0.00015 2.89050 R20 2.84332 0.00003 -0.00012 0.00018 0.00005 2.84338 R21 2.06798 0.00003 0.00006 0.00017 0.00022 2.06820 R22 2.06552 0.00001 0.00004 0.00001 0.00005 2.06557 R23 2.05965 0.00002 0.00002 0.00013 0.00015 2.05980 R24 2.63650 -0.00004 0.00011 -0.00027 -0.00016 2.63634 R25 2.63859 -0.00000 -0.00012 -0.00004 -0.00016 2.63842 R26 2.06181 -0.00003 0.00005 -0.00018 -0.00013 2.06169 R27 2.06550 -0.00001 -0.00001 0.00004 0.00003 2.06553 R28 2.06555 -0.00000 0.00002 -0.00001 0.00002 2.06557 R29 2.61674 -0.00005 0.00008 -0.00019 -0.00011 2.61663 R30 2.62893 0.00000 0.00007 -0.00005 0.00002 2.62896 R31 2.04875 0.00000 -0.00000 0.00003 0.00003 2.04878 R32 2.59452 -0.00006 0.00011 -0.00018 -0.00007 2.59445 R33 2.77681 0.00005 -0.00008 0.00018 0.00010 2.77690 R34 2.61993 0.00007 -0.00012 0.00025 0.00014 2.62007 R35 2.04738 0.00001 -0.00003 0.00001 -0.00001 2.04736 R36 2.61853 0.00000 -0.00009 0.00006 -0.00003 2.61850 R37 2.04865 0.00001 -0.00005 0.00005 -0.00000 2.04864 R38 2.04309 0.00005 -0.00005 0.00020 0.00015 2.04324 R39 2.04224 0.00002 -0.00005 0.00005 -0.00000 2.04224 R40 2.65099 -0.00005 0.00002 -0.00025 -0.00023 2.65076 R41 2.64979 0.00009 -0.00023 0.00020 -0.00003 2.64977 R42 2.04362 0.00004 -0.00007 0.00017 0.00010 2.04372 R43 2.61637 -0.00008 0.00008 -0.00023 -0.00014 2.61623 R44 2.05006 0.00004 -0.00003 0.00021 0.00018 2.05024 R45 2.61799 -0.00006 0.00012 -0.00015 -0.00003 2.61796 R46 2.04881 -0.00001 0.00005 -0.00001 0.00004 2.04884 R47 2.64999 0.00006 -0.00013 0.00009 -0.00004 2.64996 R48 2.04974 0.00002 -0.00003 0.00010 0.00007 2.04982 R49 2.64804 -0.00002 -0.00004 -0.00011 -0.00015 2.64789 R50 2.04996 0.00004 -0.00006 0.00015 0.00009 2.05004 R51 2.69918 0.00002 0.00006 0.00015 0.00021 2.69938 A1 1.56376 0.00003 -0.00006 0.00012 0.00006 1.56382 A2 1.86962 0.00009 -0.00053 0.00100 0.00047 1.87010 A3 2.09696 0.00010 -0.00010 0.00040 0.00030 2.09726 A4 1.91111 -0.00007 0.00015 -0.00045 -0.00030 1.91081 A5 2.27416 -0.00003 -0.00007 0.00010 0.00003 2.27419 A6 1.95507 0.00011 -0.00024 0.00070 0.00046 1.95553 A7 1.79286 0.00023 -0.00066 0.00159 0.00093 1.79379 A8 1.79042 0.00039 -0.00090 0.00229 0.00139 1.79181 A9 1.87357 0.00005 -0.00051 0.00124 0.00074 1.87431 A10 1.90492 -0.00000 -0.00040 0.00052 0.00012 1.90504 A11 1.93105 0.00002 0.00021 0.00014 0.00036 1.93140 A12 1.91939 -0.00002 -0.00012 0.00014 0.00002 1.91941 A13 1.90912 -0.00003 0.00059 -0.00129 -0.00070 1.90842 A14 1.92513 -0.00002 0.00020 -0.00070 -0.00050 1.92463 A15 1.94181 0.00003 0.00019 -0.00026 -0.00007 1.94173 A16 1.96950 -0.00002 -0.00046 0.00043 -0.00003 1.96948 A17 1.85547 -0.00001 0.00015 -0.00021 -0.00005 1.85542 A18 1.91994 0.00002 -0.00007 0.00039 0.00032 1.92026 A19 1.90018 0.00000 0.00014 0.00011 0.00025 1.90043 A20 1.87342 -0.00002 0.00007 -0.00050 -0.00043 1.87300 A21 1.94406 0.00002 -0.00028 0.00037 0.00009 1.94415 A22 1.89280 0.00002 0.00010 0.00020 0.00031 1.89310 A23 1.87805 -0.00002 0.00005 -0.00009 -0.00004 1.87801 A24 1.89620 -0.00002 0.00007 -0.00043 -0.00036 1.89585 A25 1.94626 -0.00002 0.00016 -0.00041 -0.00025 1.94601 A26 1.90549 0.00002 -0.00010 0.00039 0.00029 1.90578 A27 2.14721 -0.00012 -0.00001 -0.00051 -0.00052 2.14669 A28 2.10616 0.00008 0.00000 0.00031 0.00031 2.10647 A29 2.02981 0.00004 0.00001 0.00020 0.00021 2.03002 A30 1.92565 -0.00007 0.00024 -0.00108 -0.00084 1.92481 A31 1.93072 0.00003 0.00000 0.00013 0.00013 1.93085 A32 1.91990 0.00002 -0.00003 0.00030 0.00027 1.92017 A33 1.89946 0.00002 -0.00007 0.00024 0.00017 1.89963 A34 1.89629 0.00002 -0.00013 0.00028 0.00015 1.89644 A35 1.89106 -0.00001 -0.00002 0.00016 0.00014 1.89120 A36 1.98285 -0.00007 0.00023 -0.00047 -0.00025 1.98260 A37 2.10905 0.00005 -0.00024 0.00054 0.00030 2.10934 A38 2.19099 0.00002 0.00003 -0.00008 -0.00005 2.19093 A39 2.08250 -0.00005 0.00009 -0.00033 -0.00025 2.08225 A40 2.04272 0.00006 -0.00002 0.00037 0.00034 2.04306 A41 2.15797 -0.00001 -0.00006 -0.00003 -0.00010 2.15787 A42 2.13404 -0.00002 0.00003 -0.00019 -0.00017 2.13387 A43 2.05682 -0.00005 0.00026 -0.00072 -0.00046 2.05636 A44 2.09229 0.00007 -0.00028 0.00091 0.00063 2.09292 A45 2.00100 -0.00001 0.00005 -0.00013 -0.00007 2.00092 A46 2.07726 -0.00000 -0.00011 -0.00014 -0.00025 2.07701 A47 2.20492 0.00001 0.00005 0.00027 0.00033 2.20524 A48 2.04852 0.00001 -0.00002 0.00011 0.00009 2.04862 A49 2.11036 0.00001 -0.00005 0.00016 0.00011 2.11047 A50 2.12430 -0.00002 0.00007 -0.00027 -0.00020 2.12410 A51 2.06642 0.00001 -0.00005 0.00019 0.00014 2.06657 A52 2.12139 0.00002 -0.00010 0.00023 0.00013 2.12152 A53 2.09537 -0.00003 0.00015 -0.00042 -0.00027 2.09510 A54 1.92736 -0.00019 0.00045 -0.00107 -0.00062 1.92674 A55 2.14378 0.00008 -0.00004 0.00037 0.00033 2.14411 A56 2.21201 0.00011 -0.00042 0.00071 0.00028 2.21230 A57 1.92208 -0.00007 0.00002 -0.00022 -0.00020 1.92188 A58 2.10697 0.00007 -0.00017 0.00055 0.00038 2.10735 A59 2.25412 -0.00000 0.00015 -0.00033 -0.00018 2.25394 A60 2.06895 0.00000 -0.00006 0.00006 -0.00000 2.06895 A61 2.08464 0.00003 -0.00004 0.00022 0.00019 2.08482 A62 2.12960 -0.00003 0.00010 -0.00028 -0.00018 2.12942 A63 2.12473 -0.00002 0.00019 0.00003 0.00022 2.12495 A64 2.08549 -0.00001 -0.00006 -0.00019 -0.00026 2.08524 A65 2.07296 0.00003 -0.00013 0.00017 0.00004 2.07300 A66 2.00298 -0.00036 0.00096 -0.00236 -0.00140 2.00158 A67 2.12255 0.00017 -0.00044 0.00114 0.00070 2.12324 A68 2.15765 0.00019 -0.00052 0.00122 0.00070 2.15835 A69 2.10942 -0.00001 0.00007 -0.00009 -0.00001 2.10941 A70 2.10107 -0.00000 0.00002 -0.00013 -0.00011 2.10097 A71 2.07267 0.00002 -0.00009 0.00022 0.00012 2.07279 A72 2.11019 -0.00004 0.00009 -0.00031 -0.00022 2.10997 A73 2.07392 -0.00002 0.00006 -0.00039 -0.00034 2.07358 A74 2.09907 0.00005 -0.00014 0.00070 0.00056 2.09963 A75 2.09073 0.00002 0.00002 0.00020 0.00023 2.09095 A76 2.09891 0.00000 -0.00001 0.00021 0.00020 2.09911 A77 2.09354 -0.00003 -0.00001 -0.00042 -0.00043 2.09311 A78 2.08995 0.00003 0.00003 0.00033 0.00036 2.09031 A79 2.10018 -0.00000 -0.00004 0.00006 0.00002 2.10021 A80 2.09305 -0.00002 0.00000 -0.00039 -0.00039 2.09266 A81 2.09311 -0.00002 -0.00009 -0.00030 -0.00039 2.09272 A82 2.09453 -0.00001 0.00008 0.00001 0.00009 2.09461 A83 2.09555 0.00003 0.00001 0.00029 0.00030 2.09585 A84 3.14107 0.00004 0.00010 0.00214 0.00225 3.14332 A85 3.14122 0.00000 -0.00002 0.00029 0.00027 3.14149 D1 0.00650 0.00000 0.00001 0.00008 0.00009 0.00660 D2 3.12286 -0.00001 0.00052 -0.00049 0.00003 3.12289 D3 -0.00454 0.00000 -0.00025 0.00052 0.00027 -0.00427 D4 3.13114 0.00001 -0.00021 0.00083 0.00062 3.13176 D5 -2.80350 -0.00004 0.00001 -0.00308 -0.00306 -2.80656 D6 -0.72377 -0.00003 -0.00064 -0.00191 -0.00255 -0.72632 D7 1.39767 -0.00005 -0.00052 -0.00235 -0.00286 1.39480 D8 3.09948 0.00005 0.00033 0.00159 0.00192 3.10141 D9 0.00016 0.00004 0.00078 0.00039 0.00117 0.00133 D10 -0.99225 0.00002 0.00196 0.00022 0.00218 -0.99007 D11 1.09361 0.00001 0.00195 0.00004 0.00199 1.09559 D12 -3.13045 0.00003 0.00191 0.00056 0.00247 -3.12799 D13 2.09708 0.00002 0.00141 0.00170 0.00311 2.10019 D14 -2.10024 0.00002 0.00140 0.00152 0.00292 -2.09733 D15 -0.04112 0.00004 0.00136 0.00204 0.00340 -0.03772 D16 -0.00557 -0.00004 -0.00076 -0.00020 -0.00096 -0.00653 D17 -3.13882 -0.00002 -0.00035 -0.00041 -0.00077 -3.13958 D18 -3.09923 -0.00005 -0.00025 -0.00157 -0.00183 -3.10105 D19 0.05071 -0.00003 0.00016 -0.00179 -0.00163 0.04908 D20 -0.00649 -0.00001 0.00024 -0.00067 -0.00044 -0.00693 D21 -3.12146 0.00000 -0.00030 -0.00007 -0.00037 -3.12184 D22 0.00293 0.00001 -0.00045 0.00111 0.00066 0.00359 D23 -3.13370 -0.00000 -0.00007 -0.00008 -0.00015 -3.13385 D24 0.00534 -0.00003 -0.00057 -0.00047 -0.00104 0.00430 D25 3.14136 -0.00001 -0.00024 0.00004 -0.00019 3.14117 D26 0.00818 0.00002 0.00038 -0.00007 0.00031 0.00849 D27 3.14102 -0.00000 -0.00005 0.00016 0.00010 3.14113 D28 -0.00856 0.00001 0.00013 0.00035 0.00049 -0.00807 D29 3.13873 -0.00002 -0.00021 -0.00017 -0.00038 3.13836 D30 -0.92705 0.00000 0.00533 0.00044 0.00578 -0.92127 D31 1.24079 0.00004 0.00503 0.00108 0.00611 1.24691 D32 -2.99334 -0.00001 0.00496 0.00058 0.00554 -2.98780 D33 -2.99746 -0.00001 0.00617 -0.00098 0.00519 -2.99227 D34 -0.82962 0.00002 0.00587 -0.00035 0.00552 -0.82410 D35 1.21943 -0.00003 0.00580 -0.00085 0.00495 1.22439 D36 1.16898 0.00004 0.00562 0.00062 0.00624 1.17522 D37 -2.94637 0.00008 0.00533 0.00125 0.00658 -2.93979 D38 -0.89731 0.00003 0.00525 0.00075 0.00601 -0.89131 D39 1.16553 0.00001 0.00042 -0.00015 0.00028 1.16581 D40 -0.91831 -0.00001 0.00042 -0.00035 0.00007 -0.91823 D41 -3.01921 -0.00001 0.00040 -0.00029 0.00011 -3.01910 D42 -3.06662 0.00006 -0.00050 0.00175 0.00125 -3.06537 D43 1.13273 0.00004 -0.00050 0.00155 0.00105 1.13378 D44 -0.96818 0.00004 -0.00052 0.00161 0.00109 -0.96709 D45 -0.95949 -0.00000 0.00029 -0.00022 0.00007 -0.95942 D46 -3.04333 -0.00002 0.00029 -0.00041 -0.00013 -3.04345 D47 1.13895 -0.00002 0.00026 -0.00036 -0.00009 1.13886 D48 -3.09517 0.00001 -0.00057 0.00044 -0.00013 -3.09530 D49 0.05079 0.00001 -0.00040 0.00033 -0.00007 0.05072 D50 1.12757 -0.00004 -0.00044 -0.00038 -0.00082 1.12676 D51 -2.00965 -0.00005 -0.00026 -0.00049 -0.00075 -2.01040 D52 -0.98570 0.00001 -0.00079 0.00072 -0.00007 -0.98577 D53 2.16027 0.00001 -0.00062 0.00061 -0.00001 2.16026 D54 1.12509 0.00000 -0.00115 0.00148 0.00033 1.12542 D55 -0.97767 0.00001 -0.00121 0.00180 0.00058 -0.97709 D56 -3.06625 -0.00001 -0.00117 0.00132 0.00015 -3.06609 D57 -1.07052 -0.00000 -0.00063 0.00082 0.00019 -1.07034 D58 3.10990 0.00000 -0.00070 0.00114 0.00044 3.11034 D59 1.02133 -0.00001 -0.00066 0.00067 0.00001 1.02134 D60 -3.11890 0.00001 -0.00076 0.00113 0.00038 -3.11853 D61 1.06152 0.00001 -0.00083 0.00146 0.00063 1.06215 D62 -1.02705 -0.00000 -0.00078 0.00098 0.00020 -1.02685 D63 1.92830 -0.00004 -0.00117 -0.00149 -0.00266 1.92565 D64 -1.24170 -0.00005 -0.00059 -0.00214 -0.00273 -1.24444 D65 -2.17509 -0.00000 -0.00131 -0.00122 -0.00253 -2.17762 D66 0.93809 -0.00001 -0.00073 -0.00187 -0.00261 0.93548 D67 -0.11014 0.00000 -0.00114 -0.00117 -0.00231 -0.11245 D68 3.00304 -0.00001 -0.00056 -0.00182 -0.00238 3.00066 D69 -0.00112 -0.00000 -0.00016 0.00014 -0.00001 -0.00113 D70 3.14126 -0.00000 0.00002 -0.00003 -0.00001 3.14125 D71 3.13628 0.00000 -0.00032 0.00025 -0.00007 3.13621 D72 -0.00453 0.00000 -0.00014 0.00008 -0.00007 -0.00459 D73 3.14145 -0.00000 0.00009 -0.00039 -0.00030 3.14115 D74 0.00818 -0.00001 0.00027 -0.00053 -0.00026 0.00791 D75 0.00394 -0.00001 0.00025 -0.00049 -0.00024 0.00370 D76 -3.12933 -0.00001 0.00043 -0.00063 -0.00021 -3.12953 D77 -3.13893 0.00000 0.00013 0.00012 0.00025 -3.13868 D78 0.00284 0.00000 0.00008 0.00003 0.00011 0.00295 D79 0.00189 0.00000 -0.00005 0.00029 0.00024 0.00213 D80 -3.13952 0.00000 -0.00009 0.00020 0.00011 -3.13942 D81 -0.00083 0.00001 -0.00017 0.00051 0.00035 -0.00048 D82 -3.14078 -0.00000 0.00001 -0.00009 -0.00008 -3.14086 D83 3.13227 0.00001 -0.00035 0.00066 0.00031 3.13258 D84 -0.00768 0.00000 -0.00017 0.00005 -0.00012 -0.00780 D85 0.00200 -0.00001 0.00045 -0.00102 -0.00058 0.00143 D86 -3.13303 -0.00002 0.00040 -0.00137 -0.00097 -3.13400 D87 3.13821 0.00001 0.00003 0.00027 0.00030 3.13851 D88 0.00318 -0.00000 -0.00001 -0.00008 -0.00009 0.00309 D89 -3.03432 -0.00002 -0.00092 -0.00156 -0.00247 -3.03679 D90 0.10743 -0.00002 -0.00098 -0.00118 -0.00217 0.10526 D91 0.11287 -0.00004 -0.00049 -0.00290 -0.00339 0.10949 D92 -3.02857 -0.00003 -0.00055 -0.00253 -0.00308 -3.03165 D93 3.14147 0.00001 -0.00012 0.00041 0.00029 -3.14143 D94 0.00155 -0.00000 0.00014 -0.00026 -0.00012 0.00143 D95 -0.00031 0.00001 -0.00007 0.00050 0.00043 0.00012 D96 -3.14022 -0.00000 0.00019 -0.00017 0.00001 -3.14021 D97 3.14123 -0.00001 0.00022 -0.00080 -0.00058 3.14065 D98 -0.00206 -0.00000 -0.00004 -0.00012 -0.00016 -0.00222 D99 -0.00198 -0.00000 0.00005 -0.00020 -0.00015 -0.00213 D100 3.13792 0.00001 -0.00021 0.00048 0.00027 3.13818 D101 -3.13629 0.00000 -0.00008 0.00020 0.00012 -3.13617 D102 0.01314 -0.00000 -0.00011 0.00017 0.00006 0.01320 D103 0.00516 -0.00000 -0.00001 -0.00017 -0.00018 0.00497 D104 -3.12860 -0.00001 -0.00004 -0.00020 -0.00024 -3.12884 D105 3.13746 -0.00000 0.00006 -0.00024 -0.00018 3.13728 D106 -0.00212 -0.00000 0.00007 -0.00025 -0.00019 -0.00231 D107 -0.00399 0.00000 -0.00000 0.00012 0.00012 -0.00387 D108 3.13961 0.00000 0.00000 0.00011 0.00011 3.13972 D109 -0.00285 0.00000 0.00001 0.00013 0.00015 -0.00270 D110 -3.14047 -0.00000 0.00001 0.00000 0.00001 -3.14046 D111 3.13104 0.00000 0.00004 0.00016 0.00020 3.13124 D112 -0.00659 0.00000 0.00005 0.00002 0.00007 -0.00652 D113 0.00053 -0.00000 0.00002 -0.00003 -0.00001 0.00052 D114 -3.13968 -0.00000 -0.00003 0.00001 -0.00001 -3.13969 D115 3.14009 -0.00000 0.00001 -0.00002 -0.00001 3.14008 D116 -0.00013 -0.00000 -0.00003 0.00002 -0.00001 -0.00014 D117 -0.00070 -0.00000 0.00000 -0.00004 -0.00004 -0.00074 D118 -3.14060 -0.00000 0.00006 -0.00023 -0.00017 -3.14078 D119 3.13693 0.00000 -0.00000 0.00009 0.00009 3.13703 D120 -0.00297 -0.00000 0.00006 -0.00010 -0.00004 -0.00301 D121 0.00185 -0.00000 -0.00002 -0.00001 -0.00002 0.00183 D122 -3.14143 0.00000 -0.00008 0.00018 0.00011 -3.14133 D123 -3.14111 -0.00000 0.00003 -0.00005 -0.00003 -3.14114 D124 -0.00121 0.00000 -0.00003 0.00014 0.00011 -0.00111 Item Value Threshold Converged? Maximum Force 0.000386 0.000002 NO RMS Force 0.000058 0.000001 NO Maximum Displacement 0.030434 0.000006 NO RMS Displacement 0.006997 0.000004 NO Predicted change in Energy=-2.948368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750405 -1.698783 2.572130 2 9 0 -3.561619 -1.116677 1.738838 3 9 0 -7.000413 -1.097702 -1.429067 4 8 0 -0.863170 0.277895 -1.257441 5 7 0 -2.125477 2.036170 0.719495 6 7 0 1.548806 -1.023407 0.235500 7 7 0 -1.817556 2.735128 -0.393277 8 7 0 -3.507210 3.732423 0.712958 9 7 0 8.644619 0.946921 -1.672754 10 6 0 -1.552798 -0.212863 -0.136631 11 6 0 -0.885801 -1.564011 0.266326 12 6 0 -1.427562 0.803776 1.021034 13 6 0 -3.028815 -0.455582 -0.473169 14 6 0 -0.804596 -2.519407 -0.925421 15 6 0 0.478043 -1.383324 0.875633 16 6 0 -3.961000 -0.891867 0.468623 17 6 0 -3.507723 -0.249193 -1.768317 18 6 0 2.649587 -0.968672 1.059844 19 6 0 -5.296648 -1.114863 0.179476 20 6 0 -4.839806 -0.459707 -2.109832 21 6 0 -3.135021 2.640698 1.362212 22 6 0 2.402237 -1.303292 2.368189 23 6 0 -5.713137 -0.889494 -1.123625 24 6 0 3.944680 -0.567160 0.493383 25 6 0 -2.675889 3.740856 -0.353882 26 6 0 5.125969 -0.610528 1.248566 27 6 0 4.009507 -0.127331 -0.836468 28 6 0 6.335371 -0.221821 0.698153 29 6 0 5.214025 0.262954 -1.398648 30 6 0 6.386168 0.218756 -0.632165 31 6 0 7.631767 0.619920 -1.204901 32 1 0 -1.528833 -2.007614 1.032837 33 1 0 -0.369440 1.032974 1.171390 34 1 0 -1.843534 0.407560 1.947356 35 1 0 -0.149007 -2.109240 -1.694993 36 1 0 -1.795738 -2.682653 -1.356359 37 1 0 -0.405504 -3.485017 -0.604350 38 1 0 -1.058968 1.232474 -1.320747 39 1 0 -2.801519 0.079028 -2.522613 40 1 0 -5.983529 -1.452128 0.946445 41 1 0 -5.199232 -0.296460 -3.119498 42 1 0 -3.553283 2.262258 2.284659 43 1 0 3.084866 -1.333074 3.205482 44 1 0 -2.693068 4.502711 -1.121284 45 1 0 5.107687 -0.957742 2.276281 46 1 0 3.097068 -0.095261 -1.421207 47 1 0 7.243235 -0.260213 1.290536 48 1 0 5.253453 0.603400 -2.427925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430211 0.000000 3 F 8.743344 4.675606 0.000000 4 O 4.601793 4.266631 6.291858 0.000000 5 N 5.064862 3.611372 6.180816 2.931421 0.000000 6 N 2.559965 5.327773 8.710077 3.120878 4.805790 7 N 5.920104 4.735406 6.528818 2.774099 1.349674 8 N 7.147154 4.956729 6.334102 4.775687 2.187808 9 N 9.345448 12.840936 15.779953 9.540342 11.086220 10 C 3.853582 2.893031 5.668320 1.404508 2.473675 11 C 2.830560 3.086811 6.362412 2.390606 3.834510 12 C 3.662273 2.959321 6.377718 2.405523 1.448035 13 C 5.010180 2.369367 4.135172 2.417249 2.906424 14 C 3.914628 4.082536 6.376759 2.817546 5.020335 15 C 1.746940 4.139456 7.830743 3.018030 4.300656 16 C 5.222374 1.350367 3.589099 3.734192 3.464893 17 C 6.250796 3.613249 3.610255 2.744536 3.650028 18 C 2.535146 6.249961 9.966636 4.388986 5.652092 19 C 6.529365 2.332796 2.343186 4.864178 4.502994 20 C 7.396387 4.108240 2.353445 4.133311 4.647804 21 C 5.949078 3.800223 6.058724 4.196037 1.340790 22 C 1.710717 5.999873 10.142547 5.129154 5.862626 23 C 7.489388 3.588083 1.339301 4.990278 4.982761 24 C 3.975570 7.628738 11.125303 5.186031 6.608726 25 C 7.063336 5.362800 6.577932 4.011792 2.088312 26 C 4.699115 8.716119 12.428041 6.552797 7.737467 27 C 4.970890 8.058098 11.068475 4.907586 6.688780 28 C 6.073307 9.991707 13.532753 7.476166 8.756993 29 C 6.288036 9.421206 12.290029 6.078853 7.842137 30 C 6.760643 10.313268 13.474742 7.276494 8.807841 31 C 8.185077 11.703557 14.734353 8.501981 10.045540 32 H 2.767621 2.329039 6.068534 3.303336 4.099555 33 H 3.267817 3.890116 7.434512 2.590972 2.072263 34 H 3.399345 2.306207 6.345034 3.353901 2.059006 35 H 4.380155 4.941892 6.930779 2.529800 5.188508 36 H 4.783710 3.892411 5.441140 3.105529 5.165772 37 H 3.823190 4.589186 7.062030 3.846490 5.932485 38 H 5.198134 4.598133 6.382964 0.976507 2.438433 39 H 6.460123 4.490816 4.495693 2.323231 3.846908 40 H 6.931779 2.570226 2.608205 5.836795 5.206179 41 H 8.352205 5.192106 2.596883 4.753796 5.443070 42 H 5.856127 3.422746 6.079786 4.870408 2.130606 43 H 2.446341 6.809818 11.101680 6.172510 6.684280 44 H 7.997334 6.364919 7.071957 4.606098 3.129609 45 H 4.429738 8.687403 12.663147 7.047349 7.981588 46 H 4.901516 7.440920 10.147122 3.981149 6.033289 47 H 6.772652 10.848012 14.525122 8.514432 9.662930 48 H 7.111825 9.900812 12.411636 6.236110 8.149091 6 7 8 9 10 6 N 0.000000 7 N 5.084715 0.000000 8 N 6.957670 2.252395 0.000000 9 N 7.607509 10.690736 12.693210 0.000000 10 C 3.227291 2.970962 4.484062 10.377479 0.000000 11 C 2.494096 4.448128 5.926507 10.044586 1.559763 12 C 3.579724 2.425385 3.605110 10.427167 1.545778 13 C 4.666824 3.413820 4.378944 11.818421 1.533231 14 C 3.020638 5.377676 7.005268 10.092651 2.549929 15 C 1.298400 4.882782 6.486877 8.866638 2.553228 16 C 5.516304 4.300270 4.652922 12.917750 2.574260 17 C 5.493921 3.695075 4.691481 12.211439 2.546655 18 C 1.376321 5.982061 7.754145 6.861267 4.434280 19 C 6.846294 5.220590 5.194504 14.214100 3.863928 20 C 6.828814 4.720967 5.226653 13.564636 3.841728 21 C 6.052551 2.196901 1.323601 12.281686 3.590650 22 C 2.314097 6.460741 7.938499 7.769171 4.806814 23 C 7.389246 5.370925 5.440704 14.485134 4.329019 24 C 2.452525 6.700346 8.606119 5.392032 5.544791 25 C 6.394811 1.322791 1.352521 11.734538 4.115875 26 C 3.740705 7.880457 9.678837 4.831217 6.832484 27 C 2.829685 6.507284 8.590661 4.830906 5.606810 28 C 4.875223 8.740995 10.607199 3.509955 7.932223 29 C 4.214142 7.521006 9.620604 3.508834 6.899926 30 C 5.069111 8.584304 10.584618 2.591071 7.966117 31 C 6.463566 9.717126 11.723594 1.162620 9.283908 32 H 3.328103 4.960923 6.079829 10.933829 2.142279 33 H 2.963825 2.728104 4.164467 9.452503 2.159483 34 H 4.060307 3.301032 3.917432 11.108441 2.193731 35 H 2.790771 5.286437 7.155472 9.309590 2.827607 36 H 4.058705 5.502759 6.954453 11.057801 2.765252 37 H 3.253336 6.381900 7.965383 10.133523 3.498862 38 H 3.783039 1.921880 4.047170 9.714168 1.932614 39 H 5.267624 3.543603 4.930944 11.510411 2.708766 40 H 7.577949 6.056675 5.750325 15.053184 4.726544 41 H 7.571029 5.297032 5.812276 13.974666 4.711790 42 H 6.405151 3.226096 2.152615 12.891083 3.998851 43 H 3.358000 7.316766 8.679136 7.739923 5.825162 44 H 7.097347 2.102586 2.149561 11.894995 4.950394 45 H 4.103016 8.289923 9.932677 5.633161 7.123135 46 H 2.450152 5.763789 7.926053 5.650198 4.825476 47 H 5.841412 9.690471 11.482456 3.493155 8.911186 48 H 4.844042 7.660497 9.818612 3.491174 7.227819 11 12 13 14 15 11 C 0.000000 12 C 2.543523 0.000000 13 C 2.523485 2.526389 0.000000 14 C 1.529587 3.901323 3.067744 0.000000 15 C 1.504651 2.904459 3.870146 2.485888 0.000000 16 C 3.154291 3.098172 1.395093 3.815119 4.484673 17 C 3.569733 3.635423 1.396194 3.629221 4.915593 18 C 3.671930 4.445922 5.904036 4.275211 2.218439 19 C 4.434507 4.399912 2.450237 4.834467 5.822694 20 C 4.743393 4.800221 2.440977 4.682747 6.168111 21 C 4.892804 2.531027 3.600952 6.106621 5.429894 22 C 3.911137 4.574048 6.187750 4.755058 2.436524 23 C 5.068541 5.082605 2.795881 5.175874 6.524692 24 C 4.937491 5.569458 7.041045 5.327278 3.581872 25 C 5.633000 3.474932 4.212942 6.558909 6.141353 26 C 6.165655 6.708263 8.336000 6.598609 4.726469 27 C 5.219602 5.820566 7.055332 5.376386 4.120685 28 C 7.357532 7.837042 9.440055 7.674244 5.974017 29 C 6.581627 7.089290 8.325696 6.647501 5.505643 30 C 7.541026 8.008101 9.440441 7.700040 6.304447 31 C 8.915325 9.330596 10.739653 9.005870 7.714750 32 H 1.094446 2.813238 2.631882 2.149703 2.107606 33 H 2.798232 1.093051 3.463041 4.147938 2.577634 34 H 2.762284 1.089997 2.829991 4.230766 3.121791 35 H 2.164928 4.182962 3.538465 1.090998 2.743768 36 H 2.170818 4.235888 2.694504 1.093033 3.440948 37 H 2.163105 4.698960 4.009544 1.093052 2.718109 38 H 3.220111 2.409063 2.729143 3.781217 3.745516 39 H 3.761347 3.869167 2.130186 3.645626 4.943893 40 H 5.144115 5.084437 3.426185 5.609306 6.462327 41 H 5.628160 5.707892 3.426235 5.391503 7.026650 42 H 5.082270 2.870994 3.907344 6.381553 5.614910 43 H 4.945519 5.449765 7.188850 5.796521 3.496605 44 H 6.480494 4.457932 5.011732 7.274258 6.977753 45 H 6.350542 6.883900 8.603157 6.902520 4.855568 46 H 4.568177 5.219683 6.209272 4.620094 3.714010 47 H 8.296392 8.739990 10.424195 8.647659 6.870324 48 H 7.046070 7.521398 8.575458 6.979212 6.137190 16 17 18 19 20 16 C 0.000000 17 C 2.371158 0.000000 18 C 6.637416 6.813854 0.000000 19 C 1.384662 2.782721 7.996191 0.000000 20 C 2.758169 1.391184 8.148429 2.424637 0.000000 21 C 3.736276 4.276750 6.825002 4.491740 4.957206 22 C 6.653450 7.290366 1.372924 8.006172 8.556372 23 C 2.367540 2.385259 8.643434 1.386480 1.385650 24 C 7.912384 7.794530 1.469475 9.262865 9.162722 25 C 4.877515 4.314287 7.248376 5.543542 5.040896 26 C 9.124717 9.152748 2.509253 10.489435 10.517522 27 C 8.112752 7.575747 2.480571 9.413388 8.946635 28 C 10.320703 10.147450 3.778044 11.677775 11.525015 29 C 9.434055 8.744589 3.759977 10.717420 10.104828 30 C 10.464659 9.969899 4.270236 11.786665 11.343117 31 C 11.810098 11.187539 5.698667 13.117541 12.550881 32 H 2.734714 3.854155 4.305731 3.965055 4.820262 33 H 4.134996 4.487165 3.624024 5.465754 5.742707 34 H 2.891163 4.123964 4.782241 4.167393 5.117673 35 H 4.549123 3.840068 4.089272 5.567821 4.989654 36 H 3.350498 3.003719 5.341974 4.131964 3.843900 37 H 4.529597 4.631321 4.293613 5.491385 5.575125 38 H 4.017021 2.896905 4.926016 5.071350 4.216736 39 H 3.351795 1.084166 6.606529 3.866825 2.148311 40 H 2.152401 3.866084 8.647386 1.083418 3.410841 41 H 3.842180 2.165439 8.917552 3.400369 1.084095 42 H 3.662339 4.768237 7.100329 4.344659 5.326893 43 H 7.571610 8.329208 2.219464 8.913703 9.582054 44 H 5.765148 4.864454 7.952189 6.326748 5.496481 45 H 9.247327 9.543905 2.742644 10.614682 10.882953 46 H 7.349990 6.615697 2.668089 8.605594 7.975023 47 H 11.252085 11.177648 4.653680 12.617985 12.553971 48 H 9.774045 8.827242 4.627749 11.002527 10.154076 21 22 23 24 25 21 C 0.000000 22 C 6.872282 0.000000 23 C 5.028749 8.844393 0.000000 24 C 7.820957 2.536912 9.797552 0.000000 25 C 2.089528 7.657706 5.590842 7.944104 0.000000 26 C 8.878476 3.025259 11.099159 1.402721 9.075867 27 C 7.971226 3.773066 9.756697 1.402196 7.738880 28 C 9.915811 4.407737 12.203737 2.424169 9.900121 29 C 9.109477 4.954628 10.991207 2.424893 8.685509 30 C 10.024788 5.214448 12.159889 2.800961 9.726433 31 C 11.251548 6.619192 13.430241 4.229413 10.803344 32 H 4.929008 4.211003 4.838276 5.685531 6.023589 33 H 3.204625 3.817415 6.125199 4.650995 3.870243 34 H 2.645229 4.596813 5.107553 6.047110 4.135139 35 H 6.389420 4.864961 5.724839 4.891347 6.512091 36 H 6.125551 5.779091 4.314580 6.391342 6.560572 37 H 6.988706 4.634579 5.931050 5.351916 7.578299 38 H 3.673058 5.658471 5.118875 5.618385 3.137075 39 H 4.665323 7.273914 3.372346 7.417883 4.257718 40 H 5.003807 8.506737 2.162143 9.977864 6.292728 41 H 5.742264 9.429250 2.144597 9.835513 5.505980 42 H 1.081234 6.941782 5.120050 8.211804 3.149281 43 H 7.607594 1.080707 9.815435 2.946419 8.461685 44 H 3.135310 8.476333 6.180347 8.507082 1.081492 45 H 9.040272 2.728977 11.342586 2.164224 9.464599 46 H 7.353355 4.037531 8.850936 2.146343 7.012989 47 H 10.776299 5.067999 13.194383 3.407365 10.821353 48 H 9.427736 5.896408 11.144327 3.408392 8.776089 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384450 2.788124 0.000000 29 C 2.788990 1.385364 2.426726 0.000000 30 C 2.411009 2.410401 1.402297 1.401202 0.000000 31 C 3.716521 3.716839 2.451690 2.451619 1.428452 32 H 6.803292 6.140274 8.071355 7.518891 8.389052 33 H 5.736425 4.955096 6.837614 6.194603 7.039460 34 H 7.078050 6.503374 8.297658 7.811901 8.626562 35 H 6.223829 4.685964 7.164961 5.871732 7.018381 36 H 7.680454 6.364026 8.740232 7.603629 8.711269 37 H 6.503320 5.551599 7.601603 6.801272 7.735988 38 H 6.946328 5.270013 7.801743 6.347951 7.545318 39 H 8.805813 7.019668 9.692606 8.096052 9.381199 40 H 11.145426 10.236925 12.382674 11.568327 12.581465 41 H 11.215543 9.489031 12.150190 10.569305 11.860597 42 H 9.200859 8.523342 10.318582 9.717492 10.558240 43 H 2.918508 4.318117 4.252924 5.317765 5.294743 44 H 9.638400 8.151253 10.351052 8.976335 10.051071 45 H 1.084938 3.403644 2.130558 3.873824 3.387879 46 H 3.392585 1.084202 3.872249 2.147169 3.396965 47 H 2.146462 3.872829 1.084715 3.409268 2.158878 48 H 3.873818 2.148047 3.409385 1.084837 2.157718 31 32 33 34 35 31 C 0.000000 32 H 9.789177 0.000000 33 H 8.356835 3.257079 0.000000 34 H 9.988151 2.601624 1.779387 0.000000 35 H 8.260081 3.058644 4.258903 4.740508 0.000000 36 H 9.990384 2.497033 4.714841 4.523963 1.776288 37 H 9.044826 2.474868 4.854565 4.871478 1.774276 38 H 8.713066 4.032158 2.593453 3.460712 3.483553 39 H 10.530070 4.314513 4.524453 4.583262 3.536847 40 H 13.939080 4.490027 6.143641 4.647561 6.438218 41 H 13.005382 5.800152 6.595909 6.117955 5.551591 42 H 11.831299 4.888482 3.589897 2.544979 6.821783 43 H 6.628723 5.144084 4.654883 5.376040 5.922417 44 H 11.031105 6.955574 4.763893 5.187343 7.107692 45 H 4.580243 6.833139 5.931497 7.091666 6.688034 46 H 4.595842 5.574799 4.473383 6.000800 3.829891 47 H 2.674471 8.948128 7.722652 9.134917 8.183980 48 H 2.674404 8.049452 6.690032 8.339585 6.089514 36 37 38 39 40 36 H 0.000000 37 H 1.772585 0.000000 38 H 3.984008 4.816115 0.000000 39 H 3.162060 4.703513 2.410685 0.000000 40 H 4.935048 6.136120 6.049673 4.950151 0.000000 41 H 4.515125 6.282730 4.766018 2.499259 4.299138 42 H 6.387341 7.161429 4.503444 5.333058 4.636117 43 H 6.815574 5.597174 6.651326 8.333944 9.346294 44 H 7.244993 8.324901 3.661218 4.641601 7.110749 45 H 7.989285 6.714196 7.467483 9.309125 11.181590 46 H 5.535192 4.942237 4.364128 6.003065 9.481778 47 H 9.725087 8.514292 8.830260 10.749524 13.284817 48 H 7.850955 7.215565 6.439584 8.072577 11.911395 41 42 43 44 45 41 H 0.000000 42 H 6.201702 0.000000 43 H 10.474074 7.605218 0.000000 44 H 5.771115 4.166539 9.282338 0.000000 45 H 11.652653 9.240177 2.257453 10.109984 0.000000 46 H 8.470730 7.969850 4.789423 7.399796 4.296264 47 H 13.200936 11.131754 4.702136 11.279736 2.453326 48 H 10.514117 10.125160 6.339399 8.947577 4.958626 46 47 48 46 H 0.000000 47 H 4.956961 0.000000 48 H 2.480243 4.304883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760200 0.0625373 0.0596352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.2598334848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000418 -0.000320 0.001119 Rot= 1.000000 0.000060 -0.000033 0.000030 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41985243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3454 3158. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2364 2257. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75091236 A.U. after 8 cycles NFock= 8 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 0.000032844 -0.000009769 0.000034020 2 9 -0.000061249 -0.000011793 0.000008153 3 9 0.000016502 -0.000000343 -0.000000270 4 8 0.000091994 -0.000078700 0.000046003 5 7 -0.000086976 0.000002363 -0.000215448 6 7 -0.000040716 0.000056999 -0.000053941 7 7 0.000141115 -0.000019582 -0.000026362 8 7 -0.000105864 0.000077072 0.000097129 9 7 0.000100907 0.000016870 0.000033265 10 6 -0.000046459 0.000084563 -0.000019336 11 6 0.000017125 -0.000094635 0.000042504 12 6 0.000079281 0.000043990 0.000047382 13 6 0.000004556 -0.000018917 -0.000033294 14 6 0.000000547 -0.000000256 -0.000025244 15 6 -0.000017731 -0.000039295 0.000003452 16 6 -0.000075384 -0.000018592 0.000000502 17 6 -0.000037495 0.000000482 -0.000034420 18 6 0.000023723 -0.000047677 0.000032486 19 6 0.000061982 -0.000006638 0.000074000 20 6 0.000021795 0.000018701 -0.000011777 21 6 0.000027099 0.000117193 0.000054684 22 6 -0.000015242 0.000009625 -0.000029888 23 6 -0.000027401 0.000013553 -0.000020166 24 6 -0.000000489 -0.000011845 0.000042635 25 6 -0.000016027 -0.000182736 0.000110543 26 6 0.000038137 -0.000009904 0.000077985 27 6 0.000046527 0.000034201 -0.000131272 28 6 0.000026031 -0.000028544 0.000081498 29 6 -0.000047025 0.000019668 -0.000083952 30 6 0.000052380 0.000004647 0.000040388 31 6 -0.000210149 -0.000023766 -0.000079657 32 1 0.000063689 0.000040150 -0.000048061 33 1 -0.000013780 0.000021175 0.000030425 34 1 -0.000000669 0.000019627 -0.000044699 35 1 0.000002572 -0.000013015 -0.000022731 36 1 0.000012477 0.000013880 0.000007609 37 1 -0.000017643 0.000016765 0.000001072 38 1 -0.000048345 0.000020046 0.000042670 39 1 -0.000013741 0.000002885 -0.000006253 40 1 -0.000015737 -0.000006367 0.000007162 41 1 -0.000007987 0.000004158 -0.000018257 42 1 0.000004540 -0.000001508 -0.000020897 43 1 0.000009886 -0.000011863 0.000008029 44 1 0.000007619 -0.000025179 0.000014229 45 1 0.000009959 0.000017557 -0.000015884 46 1 0.000040608 0.000009816 0.000000564 47 1 -0.000009784 -0.000010345 0.000020166 48 1 -0.000017998 0.000005284 -0.000016743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215448 RMS 0.000052446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164353 RMS 0.000039058 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.01D-06 DEPred=-2.95D-06 R= 6.83D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 4.2426D-01 6.6140D-02 Trust test= 6.83D-01 RLast= 2.20D-02 DXMaxT set to 2.52D-01 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00359 0.00421 0.00479 0.00677 0.00793 Eigenvalues --- 0.00992 0.01143 0.01275 0.01497 0.01668 Eigenvalues --- 0.01697 0.01703 0.01751 0.01794 0.01937 Eigenvalues --- 0.01986 0.02075 0.02077 0.02138 0.02145 Eigenvalues --- 0.02170 0.02180 0.02182 0.02184 0.02191 Eigenvalues --- 0.02212 0.02218 0.02235 0.02244 0.02269 Eigenvalues --- 0.02272 0.02282 0.02399 0.02510 0.02534 Eigenvalues --- 0.02563 0.02690 0.02896 0.03859 0.04835 Eigenvalues --- 0.04888 0.05370 0.05578 0.05628 0.05707 Eigenvalues --- 0.05836 0.06702 0.07484 0.09293 0.12766 Eigenvalues --- 0.14029 0.15945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16008 0.16017 0.16082 0.16209 0.16797 Eigenvalues --- 0.17285 0.18761 0.19058 0.21855 0.22193 Eigenvalues --- 0.22464 0.23044 0.23289 0.23627 0.24019 Eigenvalues --- 0.24122 0.24482 0.24728 0.24928 0.24988 Eigenvalues --- 0.24999 0.25000 0.25076 0.25176 0.25830 Eigenvalues --- 0.27162 0.27624 0.28935 0.29357 0.30047 Eigenvalues --- 0.30557 0.31944 0.33104 0.33473 0.34434 Eigenvalues --- 0.34442 0.34488 0.34627 0.34791 0.35097 Eigenvalues --- 0.35311 0.35398 0.35407 0.35478 0.35483 Eigenvalues --- 0.35556 0.35632 0.35804 0.35859 0.35990 Eigenvalues --- 0.36207 0.39766 0.41256 0.41705 0.42368 Eigenvalues --- 0.42953 0.42994 0.44902 0.45660 0.46395 Eigenvalues --- 0.46688 0.46773 0.47436 0.47624 0.47784 Eigenvalues --- 0.47865 0.48178 0.48750 0.50394 0.52466 Eigenvalues --- 0.52824 0.53320 0.55671 0.56776 0.60297 Eigenvalues --- 0.62527 0.65280 1.26615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.07261538D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.45605 0.08751 -0.22498 -0.20719 -0.04240 RFO-DIIS coefs: -0.03840 -0.03059 Iteration 1 RMS(Cart)= 0.00422581 RMS(Int)= 0.00000586 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30124 0.00003 -0.00034 0.00016 -0.00018 3.30106 R2 3.23279 -0.00002 0.00036 -0.00026 0.00010 3.23288 R3 2.55182 -0.00001 0.00011 -0.00014 -0.00002 2.55180 R4 2.53091 -0.00002 -0.00013 0.00011 -0.00002 2.53089 R5 2.65414 -0.00007 -0.00006 0.00005 -0.00001 2.65413 R6 1.84533 0.00002 0.00008 0.00001 0.00008 1.84542 R7 2.55051 -0.00011 0.00001 -0.00004 -0.00003 2.55048 R8 2.73639 -0.00000 0.00016 -0.00010 0.00005 2.73644 R9 2.53373 0.00008 -0.00001 0.00002 0.00001 2.53374 R10 2.45362 0.00005 -0.00022 0.00023 0.00001 2.45363 R11 2.60087 0.00006 -0.00040 0.00035 -0.00005 2.60082 R12 2.49971 -0.00000 0.00009 -0.00010 -0.00001 2.49971 R13 2.50124 -0.00008 -0.00024 0.00015 -0.00009 2.50115 R14 2.55589 0.00005 -0.00040 0.00033 -0.00006 2.55583 R15 2.19703 0.00008 -0.00018 0.00015 -0.00003 2.19701 R16 2.94752 0.00008 -0.00033 0.00044 0.00011 2.94764 R17 2.92110 0.00005 -0.00017 0.00015 -0.00002 2.92108 R18 2.89739 0.00014 -0.00055 0.00072 0.00017 2.89756 R19 2.89050 0.00001 -0.00027 0.00030 0.00004 2.89054 R20 2.84338 0.00001 -0.00004 0.00009 0.00005 2.84343 R21 2.06820 -0.00009 0.00035 -0.00040 -0.00005 2.06815 R22 2.06557 -0.00000 0.00004 -0.00002 0.00002 2.06559 R23 2.05980 -0.00005 0.00022 -0.00022 -0.00000 2.05979 R24 2.63634 0.00011 -0.00010 0.00027 0.00017 2.63651 R25 2.63842 0.00007 -0.00042 0.00036 -0.00006 2.63837 R26 2.06169 0.00001 -0.00013 0.00010 -0.00003 2.06166 R27 2.06553 -0.00002 0.00014 -0.00015 -0.00001 2.06552 R28 2.06557 -0.00002 0.00007 -0.00009 -0.00002 2.06555 R29 2.61663 -0.00004 0.00002 -0.00008 -0.00006 2.61657 R30 2.62896 -0.00002 0.00011 -0.00006 0.00005 2.62901 R31 2.04878 -0.00000 0.00005 -0.00004 0.00001 2.04878 R32 2.59445 -0.00001 0.00008 -0.00007 0.00001 2.59446 R33 2.77690 0.00004 -0.00004 0.00012 0.00008 2.77699 R34 2.62007 0.00004 -0.00004 0.00010 0.00006 2.62013 R35 2.04736 0.00002 -0.00007 0.00008 0.00002 2.04738 R36 2.61850 0.00001 -0.00015 0.00008 -0.00007 2.61843 R37 2.04864 0.00002 -0.00010 0.00011 0.00001 2.04865 R38 2.04324 -0.00002 0.00010 -0.00009 0.00001 2.04325 R39 2.04224 0.00001 -0.00011 0.00011 0.00000 2.04224 R40 2.65076 0.00005 -0.00027 0.00027 0.00000 2.65076 R41 2.64977 0.00014 -0.00048 0.00057 0.00009 2.64986 R42 2.04372 -0.00002 0.00002 -0.00003 -0.00001 2.04371 R43 2.61623 -0.00004 0.00002 -0.00011 -0.00009 2.61614 R44 2.05024 -0.00002 0.00016 -0.00012 0.00003 2.05027 R45 2.61796 -0.00006 0.00020 -0.00024 -0.00004 2.61792 R46 2.04884 -0.00004 0.00014 -0.00018 -0.00003 2.04881 R47 2.64996 0.00010 -0.00033 0.00041 0.00008 2.65004 R48 2.04982 0.00000 0.00002 0.00001 0.00003 2.04984 R49 2.64789 0.00005 -0.00026 0.00024 -0.00002 2.64787 R50 2.05004 0.00002 -0.00002 0.00006 0.00004 2.05009 R51 2.69938 -0.00008 0.00038 -0.00039 -0.00002 2.69937 A1 1.56382 0.00000 -0.00009 0.00013 0.00004 1.56386 A2 1.87010 -0.00011 -0.00003 -0.00057 -0.00059 1.86950 A3 2.09726 -0.00002 0.00035 -0.00024 0.00011 2.09737 A4 1.91081 0.00007 -0.00038 0.00050 0.00012 1.91094 A5 2.27419 -0.00005 0.00009 -0.00025 -0.00016 2.27403 A6 1.95553 -0.00002 0.00019 -0.00014 0.00005 1.95557 A7 1.79379 -0.00013 0.00027 -0.00043 -0.00016 1.79363 A8 1.79181 -0.00013 0.00017 -0.00017 -0.00001 1.79180 A9 1.87431 -0.00005 -0.00002 -0.00027 -0.00029 1.87402 A10 1.90504 -0.00003 -0.00003 -0.00049 -0.00052 1.90453 A11 1.93140 0.00001 0.00017 -0.00004 0.00014 1.93154 A12 1.91941 0.00005 0.00074 -0.00032 0.00043 1.91984 A13 1.90842 0.00001 -0.00071 0.00084 0.00013 1.90855 A14 1.92463 0.00001 -0.00015 0.00025 0.00010 1.92473 A15 1.94173 -0.00003 -0.00074 0.00059 -0.00015 1.94159 A16 1.96948 0.00002 0.00010 -0.00009 0.00002 1.96949 A17 1.85542 0.00000 0.00041 -0.00031 0.00010 1.85552 A18 1.92026 -0.00000 0.00019 -0.00004 0.00015 1.92041 A19 1.90043 0.00001 0.00006 -0.00004 0.00002 1.90045 A20 1.87300 -0.00000 0.00002 -0.00016 -0.00015 1.87285 A21 1.94415 -0.00001 0.00026 -0.00039 -0.00013 1.94402 A22 1.89310 -0.00000 0.00033 -0.00022 0.00010 1.89321 A23 1.87801 -0.00001 -0.00015 -0.00001 -0.00016 1.87786 A24 1.89585 0.00002 -0.00039 0.00044 0.00006 1.89590 A25 1.94601 0.00002 -0.00022 0.00027 0.00005 1.94606 A26 1.90578 -0.00000 0.00019 -0.00011 0.00008 1.90586 A27 2.14669 0.00011 -0.00043 0.00036 -0.00007 2.14662 A28 2.10647 -0.00006 0.00016 -0.00010 0.00005 2.10652 A29 2.03002 -0.00005 0.00027 -0.00026 0.00002 2.03003 A30 1.92481 0.00004 -0.00069 0.00068 -0.00001 1.92480 A31 1.93085 -0.00002 -0.00009 0.00000 -0.00009 1.93076 A32 1.92017 -0.00002 0.00025 -0.00023 0.00002 1.92019 A33 1.89963 -0.00001 0.00012 -0.00012 0.00000 1.89963 A34 1.89644 -0.00000 0.00018 -0.00013 0.00005 1.89649 A35 1.89120 0.00001 0.00024 -0.00022 0.00002 1.89122 A36 1.98260 0.00000 0.00008 -0.00009 -0.00001 1.98259 A37 2.10934 0.00003 0.00014 -0.00004 0.00010 2.10945 A38 2.19093 -0.00003 -0.00019 0.00011 -0.00008 2.19085 A39 2.08225 0.00007 -0.00019 0.00028 0.00010 2.08235 A40 2.04306 -0.00009 0.00039 -0.00042 -0.00003 2.04303 A41 2.15787 0.00001 -0.00020 0.00014 -0.00006 2.15781 A42 2.13387 0.00003 -0.00016 0.00018 0.00002 2.13389 A43 2.05636 0.00000 -0.00023 0.00022 -0.00000 2.05636 A44 2.09292 -0.00003 0.00039 -0.00040 -0.00001 2.09291 A45 2.00092 -0.00000 -0.00008 0.00007 -0.00001 2.00091 A46 2.07701 0.00007 -0.00046 0.00053 0.00007 2.07708 A47 2.20524 -0.00006 0.00055 -0.00060 -0.00006 2.20518 A48 2.04862 0.00000 0.00009 -0.00006 0.00003 2.04865 A49 2.11047 0.00001 0.00003 0.00001 0.00004 2.11052 A50 2.12410 -0.00001 -0.00012 0.00005 -0.00007 2.12402 A51 2.06657 -0.00001 0.00010 -0.00012 -0.00002 2.06655 A52 2.12152 0.00000 0.00002 -0.00001 0.00001 2.12153 A53 2.09510 0.00000 -0.00013 0.00014 0.00001 2.09511 A54 1.92674 0.00003 0.00018 -0.00025 -0.00007 1.92667 A55 2.14411 -0.00002 0.00021 -0.00006 0.00014 2.14425 A56 2.21230 -0.00001 -0.00038 0.00031 -0.00007 2.21223 A57 1.92188 0.00002 -0.00010 0.00003 -0.00007 1.92181 A58 2.10735 -0.00001 0.00014 -0.00008 0.00006 2.10741 A59 2.25394 -0.00001 -0.00004 0.00005 0.00001 2.25395 A60 2.06895 -0.00000 -0.00007 0.00001 -0.00006 2.06889 A61 2.08482 -0.00001 0.00017 -0.00014 0.00003 2.08485 A62 2.12942 0.00001 -0.00010 0.00013 0.00003 2.12944 A63 2.12495 -0.00008 0.00061 -0.00066 -0.00005 2.12490 A64 2.08524 0.00005 -0.00043 0.00047 0.00004 2.08528 A65 2.07300 0.00002 -0.00018 0.00019 0.00001 2.07301 A66 2.00158 0.00016 -0.00023 0.00035 0.00011 2.00169 A67 2.12324 -0.00010 0.00024 -0.00035 -0.00011 2.12313 A68 2.15835 -0.00007 -0.00001 0.00001 -0.00000 2.15835 A69 2.10941 -0.00002 0.00012 -0.00015 -0.00003 2.10938 A70 2.10097 0.00002 -0.00015 0.00021 0.00006 2.10103 A71 2.07279 -0.00000 0.00003 -0.00006 -0.00003 2.07276 A72 2.10997 0.00001 -0.00013 0.00012 -0.00001 2.10996 A73 2.07358 0.00002 -0.00036 0.00037 0.00000 2.07359 A74 2.09963 -0.00003 0.00049 -0.00048 0.00001 2.09964 A75 2.09095 -0.00003 0.00032 -0.00028 0.00004 2.09099 A76 2.09911 -0.00001 0.00027 -0.00029 -0.00002 2.09909 A77 2.09311 0.00004 -0.00059 0.00057 -0.00002 2.09310 A78 2.09031 -0.00005 0.00052 -0.00052 0.00000 2.09032 A79 2.10021 0.00001 0.00000 -0.00002 -0.00002 2.10019 A80 2.09266 0.00004 -0.00052 0.00054 0.00002 2.09268 A81 2.09272 0.00007 -0.00066 0.00064 -0.00002 2.09270 A82 2.09461 -0.00000 0.00026 -0.00017 0.00009 2.09470 A83 2.09585 -0.00007 0.00039 -0.00047 -0.00007 2.09578 A84 3.14332 -0.00016 0.00061 -0.00660 -0.00598 3.13733 A85 3.14149 -0.00001 0.00009 -0.00055 -0.00046 3.14103 D1 0.00660 -0.00000 -0.00005 0.00010 0.00005 0.00665 D2 3.12289 0.00000 0.00116 -0.00080 0.00036 3.12326 D3 -0.00427 -0.00001 0.00029 -0.00045 -0.00016 -0.00443 D4 3.13176 0.00000 0.00031 0.00012 0.00043 3.13219 D5 -2.80656 -0.00001 -0.00356 0.00071 -0.00285 -2.80941 D6 -0.72632 -0.00000 -0.00270 -0.00009 -0.00279 -0.72911 D7 1.39480 -0.00000 -0.00279 -0.00012 -0.00292 1.39189 D8 3.10141 -0.00001 0.00062 0.00036 0.00098 3.10239 D9 0.00133 -0.00003 -0.00068 0.00004 -0.00064 0.00069 D10 -0.99007 0.00000 0.00271 0.00052 0.00323 -0.98684 D11 1.09559 0.00002 0.00260 0.00069 0.00328 1.09888 D12 -3.12799 0.00000 0.00292 0.00043 0.00335 -3.12464 D13 2.10019 0.00004 0.00431 0.00093 0.00525 2.10544 D14 -2.09733 0.00005 0.00420 0.00110 0.00530 -2.09202 D15 -0.03772 0.00003 0.00452 0.00085 0.00537 -0.03235 D16 -0.00653 0.00002 0.00080 -0.00033 0.00047 -0.00606 D17 -3.13958 0.00001 -0.00010 0.00026 0.00016 -3.13942 D18 -3.10105 -0.00000 -0.00069 -0.00070 -0.00138 -3.10244 D19 0.04908 -0.00002 -0.00159 -0.00010 -0.00169 0.04739 D20 -0.00693 0.00001 -0.00020 0.00029 0.00008 -0.00685 D21 -3.12184 0.00001 -0.00149 0.00124 -0.00025 -3.12209 D22 0.00359 -0.00001 0.00044 -0.00066 -0.00022 0.00337 D23 -3.13385 -0.00001 -0.00011 -0.00026 -0.00037 -3.13422 D24 0.00430 0.00004 0.00037 0.00026 0.00064 0.00494 D25 3.14117 0.00001 0.00007 0.00022 0.00029 3.14146 D26 0.00849 -0.00000 -0.00052 0.00045 -0.00007 0.00842 D27 3.14113 0.00001 0.00042 -0.00017 0.00025 3.14138 D28 -0.00807 -0.00002 0.00008 -0.00046 -0.00037 -0.00844 D29 3.13836 0.00000 0.00039 -0.00041 -0.00002 3.13834 D30 -0.92127 -0.00003 -0.00108 -0.00048 -0.00156 -0.92283 D31 1.24691 -0.00003 -0.00133 -0.00013 -0.00146 1.24545 D32 -2.98780 -0.00002 -0.00100 -0.00057 -0.00156 -2.98936 D33 -2.99227 0.00001 -0.00145 0.00044 -0.00101 -2.99328 D34 -0.82410 0.00001 -0.00170 0.00079 -0.00091 -0.82500 D35 1.22439 0.00002 -0.00136 0.00035 -0.00101 1.22337 D36 1.17522 -0.00003 -0.00129 -0.00020 -0.00149 1.17373 D37 -2.93979 -0.00004 -0.00153 0.00014 -0.00139 -2.94118 D38 -0.89131 -0.00003 -0.00120 -0.00029 -0.00149 -0.89280 D39 1.16581 0.00003 0.00048 0.00031 0.00079 1.16660 D40 -0.91823 0.00003 0.00017 0.00054 0.00070 -0.91753 D41 -3.01910 0.00001 0.00032 0.00021 0.00054 -3.01857 D42 -3.06537 -0.00002 0.00087 -0.00049 0.00038 -3.06498 D43 1.13378 -0.00002 0.00056 -0.00026 0.00030 1.13408 D44 -0.96709 -0.00004 0.00072 -0.00059 0.00013 -0.96696 D45 -0.95942 0.00003 0.00038 0.00051 0.00089 -0.95853 D46 -3.04345 0.00003 0.00006 0.00074 0.00080 -3.04265 D47 1.13886 0.00001 0.00022 0.00041 0.00064 1.13950 D48 -3.09530 0.00000 -0.00053 0.00084 0.00031 -3.09499 D49 0.05072 -0.00001 0.00049 -0.00038 0.00011 0.05084 D50 1.12676 0.00004 -0.00017 0.00068 0.00050 1.12726 D51 -2.01040 0.00004 0.00085 -0.00055 0.00030 -2.01010 D52 -0.98577 -0.00003 -0.00055 0.00037 -0.00018 -0.98594 D53 2.16026 -0.00003 0.00047 -0.00085 -0.00038 2.15988 D54 1.12542 0.00001 0.00017 0.00046 0.00063 1.12605 D55 -0.97709 0.00000 0.00052 0.00016 0.00069 -0.97640 D56 -3.06609 0.00002 0.00011 0.00059 0.00070 -3.06539 D57 -1.07034 -0.00000 0.00043 0.00017 0.00060 -1.06974 D58 3.11034 -0.00000 0.00079 -0.00013 0.00066 3.11100 D59 1.02134 0.00001 0.00038 0.00029 0.00067 1.02201 D60 -3.11853 -0.00000 0.00027 0.00041 0.00068 -3.11785 D61 1.06215 -0.00000 0.00063 0.00011 0.00074 1.06289 D62 -1.02685 0.00001 0.00022 0.00053 0.00075 -1.02610 D63 1.92565 0.00001 -0.00196 -0.00009 -0.00205 1.92359 D64 -1.24444 0.00001 -0.00059 -0.00111 -0.00170 -1.24613 D65 -2.17762 -0.00001 -0.00271 0.00060 -0.00212 -2.17974 D66 0.93548 -0.00001 -0.00134 -0.00042 -0.00176 0.93372 D67 -0.11245 -0.00000 -0.00253 0.00044 -0.00209 -0.11454 D68 3.00066 -0.00000 -0.00116 -0.00058 -0.00174 2.99892 D69 -0.00113 -0.00000 -0.00023 -0.00006 -0.00029 -0.00142 D70 3.14125 -0.00001 0.00031 -0.00060 -0.00029 3.14096 D71 3.13621 0.00001 -0.00120 0.00111 -0.00009 3.13611 D72 -0.00459 0.00000 -0.00067 0.00058 -0.00009 -0.00469 D73 3.14115 0.00001 -0.00037 0.00058 0.00020 3.14135 D74 0.00791 0.00000 -0.00031 0.00053 0.00022 0.00814 D75 0.00370 0.00000 0.00058 -0.00057 0.00001 0.00372 D76 -3.12953 -0.00000 0.00065 -0.00062 0.00003 -3.12950 D77 -3.13868 -0.00001 0.00079 -0.00072 0.00007 -3.13862 D78 0.00295 -0.00000 0.00055 -0.00054 0.00000 0.00296 D79 0.00213 -0.00000 0.00027 -0.00020 0.00007 0.00220 D80 -3.13942 0.00000 0.00003 -0.00002 0.00001 -3.13941 D81 -0.00048 -0.00000 -0.00010 0.00019 0.00008 -0.00040 D82 -3.14086 0.00000 -0.00028 0.00028 -0.00000 -3.14086 D83 3.13258 0.00000 -0.00018 0.00024 0.00006 3.13265 D84 -0.00780 0.00000 -0.00035 0.00033 -0.00002 -0.00782 D85 0.00143 0.00001 -0.00047 0.00072 0.00025 0.00168 D86 -3.13400 -0.00000 -0.00050 0.00009 -0.00041 -3.13441 D87 3.13851 0.00001 0.00013 0.00029 0.00042 3.13893 D88 0.00309 -0.00001 0.00009 -0.00034 -0.00024 0.00284 D89 -3.03679 -0.00003 -0.00270 -0.00114 -0.00384 -3.04063 D90 0.10526 -0.00003 -0.00258 -0.00118 -0.00376 0.10150 D91 0.10949 -0.00002 -0.00332 -0.00069 -0.00401 0.10548 D92 -3.03165 -0.00002 -0.00320 -0.00073 -0.00393 -3.03558 D93 -3.14143 -0.00000 0.00010 -0.00007 0.00003 -3.14140 D94 0.00143 0.00000 0.00026 -0.00022 0.00003 0.00146 D95 0.00012 -0.00000 0.00034 -0.00025 0.00009 0.00021 D96 -3.14021 -0.00000 0.00050 -0.00040 0.00010 -3.14011 D97 3.14065 0.00000 -0.00018 0.00008 -0.00010 3.14055 D98 -0.00222 0.00000 -0.00034 0.00023 -0.00011 -0.00232 D99 -0.00213 0.00000 -0.00000 -0.00002 -0.00002 -0.00215 D100 3.13818 -0.00000 -0.00016 0.00014 -0.00003 3.13816 D101 -3.13617 -0.00000 0.00003 -0.00016 -0.00013 -3.13630 D102 0.01320 -0.00001 0.00002 -0.00038 -0.00036 0.01284 D103 0.00497 -0.00000 -0.00009 -0.00012 -0.00022 0.00476 D104 -3.12884 -0.00001 -0.00010 -0.00034 -0.00044 -3.12928 D105 3.13728 0.00000 -0.00012 0.00020 0.00008 3.13736 D106 -0.00231 0.00000 -0.00012 0.00016 0.00004 -0.00227 D107 -0.00387 0.00000 0.00000 0.00016 0.00016 -0.00371 D108 3.13972 0.00000 0.00000 0.00012 0.00012 3.13984 D109 -0.00270 0.00000 0.00013 0.00001 0.00013 -0.00256 D110 -3.14046 -0.00000 0.00004 -0.00006 -0.00002 -3.14047 D111 3.13124 0.00001 0.00014 0.00022 0.00036 3.13160 D112 -0.00652 0.00000 0.00005 0.00016 0.00021 -0.00631 D113 0.00052 -0.00000 0.00005 -0.00008 -0.00003 0.00049 D114 -3.13969 -0.00000 -0.00002 -0.00003 -0.00006 -3.13975 D115 3.14008 0.00000 0.00005 -0.00004 0.00002 3.14009 D116 -0.00014 0.00000 -0.00002 0.00001 -0.00001 -0.00015 D117 -0.00074 0.00000 -0.00007 0.00008 0.00000 -0.00074 D118 -3.14078 -0.00000 -0.00010 0.00001 -0.00009 -3.14086 D119 3.13703 0.00000 0.00002 0.00013 0.00015 3.13718 D120 -0.00301 0.00000 -0.00000 0.00007 0.00007 -0.00294 D121 0.00183 -0.00000 -0.00002 -0.00004 -0.00005 0.00177 D122 -3.14133 0.00000 0.00001 0.00003 0.00003 -3.14129 D123 -3.14114 -0.00000 0.00006 -0.00009 -0.00003 -3.14117 D124 -0.00111 0.00000 0.00008 -0.00002 0.00006 -0.00105 Item Value Threshold Converged? Maximum Force 0.000164 0.000002 NO RMS Force 0.000039 0.000001 NO Maximum Displacement 0.023762 0.000006 NO RMS Displacement 0.004224 0.000004 NO Predicted change in Energy=-1.517151D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751066 -1.695697 2.572562 2 9 0 -3.563320 -1.118766 1.737378 3 9 0 -6.999002 -1.098023 -1.433770 4 8 0 -0.862355 0.280495 -1.254711 5 7 0 -2.128622 2.035790 0.722024 6 7 0 1.549466 -1.023135 0.235219 7 7 0 -1.823685 2.733922 -0.392066 8 7 0 -3.509475 3.732658 0.718859 9 7 0 8.649198 0.940555 -1.670015 10 6 0 -1.552968 -0.211941 -0.135250 11 6 0 -0.885245 -1.563104 0.266681 12 6 0 -1.429382 0.804018 1.023176 13 6 0 -3.028573 -0.455246 -0.473576 14 6 0 -0.804119 -2.517597 -0.925821 15 6 0 0.478689 -1.382227 0.875796 16 6 0 -3.961505 -0.892842 0.466999 17 6 0 -3.506325 -0.247890 -1.768963 18 6 0 2.650306 -0.967600 1.059391 19 6 0 -5.296755 -1.116047 0.176337 20 6 0 -4.838011 -0.458673 -2.111968 21 6 0 -3.135661 2.641321 1.367734 22 6 0 2.402964 -1.300482 2.368187 23 6 0 -5.712087 -0.889632 -1.126986 24 6 0 3.945571 -0.567307 0.492347 25 6 0 -2.681739 3.739806 -0.350731 26 6 0 5.126082 -0.605744 1.249015 27 6 0 4.011330 -0.133643 -0.839533 28 6 0 6.335618 -0.218457 0.698010 29 6 0 5.216020 0.255219 -1.402277 30 6 0 6.387393 0.215845 -0.634377 31 6 0 7.633117 0.615643 -1.207775 32 1 0 -1.527754 -2.007519 1.033121 33 1 0 -0.371583 1.034279 1.174255 34 1 0 -1.845523 0.406829 1.949004 35 1 0 -0.148486 -2.106900 -1.695050 36 1 0 -1.795297 -2.680304 -1.356869 37 1 0 -0.405203 -3.483519 -0.605503 38 1 0 -1.061152 1.234484 -1.318266 39 1 0 -2.799537 0.081310 -2.522290 40 1 0 -5.984298 -1.454326 0.942278 41 1 0 -5.196541 -0.294660 -3.121835 42 1 0 -3.551216 2.263778 2.291777 43 1 0 3.085709 -1.329682 3.205408 44 1 0 -2.701121 4.501027 -1.118700 45 1 0 5.107073 -0.947754 2.278478 46 1 0 3.099488 -0.105288 -1.425360 47 1 0 7.242887 -0.252984 1.291566 48 1 0 5.256162 0.590826 -2.433138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432190 0.000000 3 F 8.744797 4.675524 0.000000 4 O 4.599617 4.266818 6.292123 0.000000 5 N 5.063702 3.611167 6.179712 2.931207 0.000000 6 N 2.559874 5.329748 8.710192 3.120293 4.808569 7 N 5.919449 4.733293 6.523255 2.772655 1.349656 8 N 7.145310 4.957478 6.336094 4.776992 2.187722 9 N 9.345040 12.845105 15.782199 9.543469 11.094268 10 C 3.852577 2.893196 5.668384 1.404504 2.473578 11 C 2.830580 3.087470 6.362850 2.390400 3.834757 12 C 3.661083 2.959878 6.377697 2.405070 1.448064 13 C 5.010324 2.369500 4.135147 2.417434 2.905965 14 C 3.915712 4.081978 6.375718 2.817956 5.020262 15 C 1.746845 4.141204 7.831394 3.016969 4.301692 16 C 5.223629 1.350354 3.589068 3.734399 3.464302 17 C 6.250629 3.613323 3.610246 2.744854 3.649422 18 C 2.535137 6.252333 9.967046 4.387664 5.654406 19 C 6.531006 2.332736 2.343164 4.864374 4.502102 20 C 7.396812 4.108288 2.353424 4.133654 4.647004 21 C 5.947098 3.802339 6.062716 4.197455 1.340797 22 C 1.710769 6.002290 10.143610 5.127103 5.863090 23 C 7.490577 3.588075 1.339289 4.990532 4.981783 24 C 3.975603 7.631360 11.125434 5.185281 6.612464 25 C 7.062187 5.361260 6.573913 4.011754 2.088160 26 C 4.698993 8.718222 12.428087 6.550988 7.738614 27 C 4.971088 8.061405 11.068449 4.908838 6.696559 28 C 6.073170 9.993989 13.532561 7.474817 8.759313 29 C 6.288181 9.424546 12.289793 6.080218 7.850277 30 C 6.760667 10.316157 13.474452 7.276526 8.813315 31 C 8.185100 11.706507 14.733860 8.502210 10.051492 32 H 2.767695 2.330105 6.070197 3.303322 4.099533 33 H 3.266247 3.891002 7.434460 2.590159 2.072371 34 H 3.398782 2.307174 6.345557 3.353560 2.058916 35 H 4.380730 4.941565 6.929334 2.530447 5.188937 36 H 4.784752 3.890845 5.439492 3.105986 5.164731 37 H 3.825358 4.588557 7.060793 3.846850 5.932560 38 H 5.196983 4.597346 6.380595 0.976552 2.438107 39 H 6.459261 4.490915 4.495688 2.323597 3.846517 40 H 6.934062 2.570198 2.608099 5.837008 5.205349 41 H 8.352431 5.192159 2.596886 4.754169 5.442278 42 H 5.853710 3.427698 6.088403 4.872470 2.130699 43 H 2.446429 6.812428 11.103019 6.170295 6.684522 44 H 7.996399 6.362597 7.065438 4.605697 3.129443 45 H 4.429525 8.688944 12.663349 7.044578 7.979934 46 H 4.901822 7.444666 10.147171 3.984237 6.043889 47 H 6.772452 10.849997 14.524908 8.512524 9.663748 48 H 7.112040 9.904503 12.411285 6.238690 8.159534 6 7 8 9 10 6 N 0.000000 7 N 5.087938 0.000000 8 N 6.960199 2.252446 0.000000 9 N 7.608692 10.701897 12.701807 0.000000 10 C 3.228062 2.969402 4.485229 10.381135 0.000000 11 C 2.494068 4.447364 5.927575 10.046129 1.559822 12 C 3.582304 2.425471 3.605041 10.433106 1.545767 13 C 4.667262 3.410160 4.380834 11.821594 1.533320 14 C 3.020065 5.376138 7.006397 10.093456 2.549868 15 C 1.298403 4.883757 6.487844 8.867564 2.553314 16 C 5.517382 4.296706 4.654354 12.921224 2.574370 17 C 5.493521 3.690301 4.694042 12.213883 2.546745 18 C 1.376296 5.985364 7.755726 6.861299 4.434603 19 C 6.847105 5.216086 5.196021 14.217182 3.863992 20 C 6.828453 4.715600 5.229325 13.566797 3.841848 21 C 6.054853 2.196986 1.323553 12.288345 3.592350 22 C 2.314072 6.462196 7.937866 7.768189 4.806404 23 C 7.389423 5.365624 5.442812 14.487615 4.329096 24 C 2.452593 6.705566 8.609223 5.391991 5.545638 25 C 6.397816 1.322788 1.352487 11.745912 4.115441 26 C 3.740879 7.883260 9.678618 4.829505 6.832348 27 C 2.829675 6.516944 8.598801 4.832538 5.609239 28 C 4.875339 8.745229 10.608374 3.507636 7.932475 29 C 4.214166 7.531397 9.629437 3.511137 6.902376 30 C 5.069201 8.591928 10.589958 2.591045 7.967526 31 C 6.463639 9.725410 11.729666 1.162607 9.285439 32 H 3.327904 4.959838 6.080757 10.934736 2.142388 33 H 2.967352 2.729606 4.163532 9.459025 2.159523 34 H 4.062981 3.300976 3.917030 11.114015 2.193759 35 H 2.789897 5.285605 7.157070 9.310577 2.827794 36 H 4.058127 5.499590 6.955080 11.058760 2.764760 37 H 3.252850 6.380769 7.966407 10.133499 3.498818 38 H 3.784903 1.920317 4.047843 9.721164 1.932241 39 H 5.266639 3.539278 4.933700 11.512524 2.708854 40 H 7.579147 6.052486 5.751475 15.056518 4.726655 41 H 7.570278 5.291512 5.815188 13.976339 4.711917 42 H 6.407043 3.226207 2.152538 12.895613 4.001580 43 H 3.357980 7.318254 8.677941 7.737967 5.824660 44 H 7.100490 2.102510 2.149523 11.908428 4.949494 45 H 4.103310 8.289870 9.928925 5.630538 7.122054 46 H 2.450006 5.776369 7.937625 5.652693 4.829193 47 H 5.841578 9.693243 11.481577 3.489013 8.910923 48 H 4.844027 7.673531 9.830696 3.495335 7.231112 11 12 13 14 15 11 C 0.000000 12 C 2.543941 0.000000 13 C 2.523725 2.526544 0.000000 14 C 1.529607 3.901624 3.066922 0.000000 15 C 1.504677 2.905533 3.870528 2.486058 0.000000 16 C 3.154799 3.098438 1.395182 3.814297 4.485748 17 C 3.569831 3.635415 1.396163 3.628274 4.915466 18 C 3.671939 4.447898 5.904419 4.275115 2.218455 19 C 4.435025 4.400041 2.450244 4.833516 5.823732 20 C 4.743638 4.800236 2.440985 4.681709 6.168224 21 C 4.894270 2.530966 3.604249 6.108265 5.430880 22 C 3.911216 4.574369 6.188023 4.755758 2.436544 23 C 5.068952 5.082638 2.795868 5.174832 6.525296 24 C 4.937542 5.572471 7.041609 5.326761 3.581955 25 C 5.632889 3.474891 4.211157 6.558298 6.142303 26 C 6.165839 6.709139 8.335969 6.599422 4.726572 27 C 5.219532 5.826683 7.056741 5.373940 4.120785 28 C 7.357648 7.838776 9.440167 7.674549 5.974076 29 C 6.581577 7.095447 8.327098 6.645117 5.505738 30 C 7.541076 8.012203 9.441220 7.698992 6.304541 31 C 8.915349 9.334962 10.740461 9.004646 7.714830 32 H 1.094419 2.813275 2.632896 2.149716 2.107500 33 H 2.798918 1.093062 3.463182 4.148883 2.579058 34 H 2.762785 1.089995 2.830490 4.231005 3.123213 35 H 2.164929 4.183646 3.537636 1.090982 2.743674 36 H 2.170771 4.235447 2.692965 1.093028 3.441048 37 H 2.163131 4.699416 4.008730 1.093043 2.718628 38 H 3.220171 2.408992 2.727533 3.781294 3.745957 39 H 3.761246 3.869103 2.130159 3.644822 4.943247 40 H 5.144765 5.084675 3.426239 5.608439 6.463731 41 H 5.628345 5.707863 3.426244 5.390483 7.026528 42 H 5.084629 2.870963 3.913237 6.384436 5.615914 43 H 4.945611 5.449849 7.189159 5.797322 3.496627 44 H 6.479998 4.457894 5.008797 7.273025 6.978673 45 H 6.350894 6.882567 8.602621 6.904645 4.855741 46 H 4.567967 5.228080 6.211400 4.615941 3.714092 47 H 8.296585 8.740568 10.423988 8.648675 6.870402 48 H 7.045943 7.529147 8.577353 6.975765 6.137282 16 17 18 19 20 16 C 0.000000 17 C 2.371219 0.000000 18 C 6.638717 6.813345 0.000000 19 C 1.384629 2.782720 7.997350 0.000000 20 C 2.758231 1.391212 8.148093 2.424650 0.000000 21 C 3.739472 4.280631 6.826184 4.495283 4.961479 22 C 6.654859 7.289969 1.372929 8.007740 8.556410 23 C 2.367558 2.385237 8.643838 1.386511 1.385614 24 C 7.913816 7.793991 1.469519 9.263994 9.162182 25 C 4.875235 4.311965 7.251125 5.540344 5.037726 26 C 9.125690 9.151759 2.509256 10.490309 10.516700 27 C 8.114771 7.575752 2.480682 9.414752 8.946260 28 C 10.321769 10.146460 3.778007 11.678609 11.524047 29 C 9.436059 8.744534 3.760051 10.718714 10.104298 30 C 10.466227 9.969352 4.270271 11.787727 11.342307 31 C 11.811675 11.186947 5.698694 13.118541 12.549931 32 H 2.736082 3.855218 4.305613 3.966632 4.821650 33 H 4.135402 4.486992 3.626641 5.465992 5.742573 34 H 2.891862 4.124342 4.784657 4.168033 5.118160 35 H 4.548353 3.838810 4.088788 5.566737 4.988198 36 H 3.348727 3.002345 5.341821 4.130113 3.842386 37 H 4.528703 4.630323 4.293932 5.490308 5.573950 38 H 4.015562 2.894724 4.927205 5.069435 4.214428 39 H 3.351864 1.084169 6.605258 3.866827 2.148330 40 H 2.152404 3.866092 8.649104 1.083427 3.410824 41 H 3.842248 2.165475 8.916755 3.400391 1.084101 42 H 3.669115 4.774946 7.100666 4.352610 5.334843 43 H 7.573172 8.328838 2.219474 8.915526 9.582196 44 H 5.761670 4.860392 7.955358 6.321863 5.491038 45 H 9.247896 9.542652 2.742676 10.615411 10.882091 46 H 7.352475 6.616279 2.668208 8.607204 7.974973 47 H 11.252899 11.176422 4.653642 12.618686 12.552866 48 H 9.776373 8.827556 4.627844 11.003947 10.153666 21 22 23 24 25 21 C 0.000000 22 C 6.871323 0.000000 23 C 5.032815 8.845285 0.000000 24 C 7.823391 2.536919 9.797780 0.000000 25 C 2.089458 7.658408 5.587242 7.948789 0.000000 26 C 8.877720 3.024993 11.099184 1.402722 9.077723 27 C 7.978216 3.773304 9.756996 1.402245 7.748529 28 C 9.916248 4.407497 12.203617 2.424111 9.903557 29 C 9.116853 4.954784 10.991359 2.424910 8.696131 30 C 10.028954 5.214433 12.159858 2.800951 9.733854 31 C 11.256251 6.619180 13.430073 4.229395 10.811623 32 H 4.930420 4.211039 4.839873 5.685414 6.023161 33 H 3.203145 3.817682 6.125204 4.654879 3.870695 34 H 2.644859 4.597855 5.108115 6.050419 4.134824 35 H 6.391358 4.865192 5.723469 4.890435 6.512184 36 H 6.126967 5.779736 4.312840 6.390769 6.558651 37 H 6.990187 4.636192 5.929857 5.351523 7.577859 38 H 3.673877 5.658276 5.116605 5.620681 3.136728 39 H 4.668931 7.272697 3.372321 7.416551 4.256070 40 H 5.007002 8.508998 2.162136 9.979556 6.289497 41 H 5.746602 9.428918 2.144575 9.834372 5.502742 42 H 1.081241 6.939888 5.128480 8.213088 3.149206 43 H 7.606007 1.080709 9.816541 2.946401 8.462227 44 H 3.135233 8.477474 6.174560 8.512461 1.081485 45 H 9.036236 2.728492 11.342608 2.164276 9.463168 46 H 7.363580 4.037899 8.851444 2.146373 7.025821 47 H 10.774834 5.067664 13.194167 3.407321 10.823018 48 H 9.437894 5.896652 11.144518 3.408428 8.789925 26 27 28 29 30 26 C 0.000000 27 C 2.414039 0.000000 28 C 1.384404 2.788108 0.000000 29 C 2.789031 1.385342 2.426742 0.000000 30 C 2.411033 2.410375 1.402340 1.401190 0.000000 31 C 3.716561 3.716770 2.451784 2.451550 1.428444 32 H 6.803317 6.140008 8.071286 7.518619 8.388888 33 H 5.737559 4.962793 6.839788 6.202158 7.044483 34 H 7.079447 6.509284 8.299821 7.817893 8.630830 35 H 6.224311 4.682918 7.164953 5.868836 7.016971 36 H 7.681141 6.361606 8.740423 7.601179 8.710114 37 H 6.505070 5.548171 7.602528 6.797878 7.734693 38 H 6.946887 5.275512 7.803116 6.353653 7.548917 39 H 8.803989 7.018959 9.690781 8.095296 9.379871 40 H 11.146960 10.238732 12.384158 11.570073 12.583086 41 H 11.214172 9.487872 12.148569 10.567908 11.858988 42 H 9.198751 8.529058 10.317513 9.723414 10.560888 43 H 2.917993 4.318429 4.252502 5.317978 5.294688 44 H 9.641073 8.161807 10.355511 8.988238 10.059743 45 H 1.084954 3.403736 2.130510 3.873883 3.387906 46 H 3.392613 1.084183 3.872215 2.147139 3.396925 47 H 2.146418 3.872827 1.084729 3.409289 2.158919 48 H 3.873881 2.148032 3.409437 1.084859 2.157738 31 32 33 34 35 31 C 0.000000 32 H 9.788981 0.000000 33 H 8.362090 3.257175 0.000000 34 H 9.992671 2.601710 1.779446 0.000000 35 H 8.258512 3.058623 4.260246 4.741086 0.000000 36 H 9.989019 2.497253 4.715049 4.523462 1.776273 37 H 9.043254 2.474628 4.855839 4.871841 1.774287 38 H 8.716966 4.032037 2.593887 3.460535 3.484218 39 H 10.528710 4.315273 4.524108 4.583510 3.535628 40 H 13.940642 4.491665 6.144065 4.648317 6.437240 41 H 13.003554 5.801512 6.595657 6.118400 5.550027 42 H 11.834379 4.891073 3.587560 2.544630 6.824676 43 H 6.628680 5.144155 4.654757 5.376902 5.922716 44 H 11.040861 6.954732 4.764738 5.187032 7.107238 45 H 4.580291 6.833370 5.929876 7.090983 6.689801 46 H 4.595746 5.574404 4.483854 6.008471 3.824724 47 H 2.674603 8.948147 7.723403 9.136015 8.184697 48 H 2.674331 8.049091 6.699362 8.346913 6.085451 36 37 38 39 40 36 H 0.000000 37 H 1.772588 0.000000 38 H 3.983218 4.816414 0.000000 39 H 3.161205 4.702650 2.408623 0.000000 40 H 4.933237 6.135108 6.047902 4.950163 0.000000 41 H 4.513853 6.281534 4.763673 2.499288 4.299116 42 H 6.390604 7.164011 4.504695 5.338860 4.643849 43 H 6.816360 5.598974 6.650942 8.332679 9.348920 44 H 7.242151 8.323916 3.660550 4.638280 7.105850 45 H 7.991257 6.718082 7.466306 9.307030 11.183047 46 H 5.531213 4.936341 4.372343 6.003046 9.483711 47 H 9.725989 8.516366 8.830677 10.747443 13.286220 48 H 7.847402 7.210519 6.447146 8.072288 11.913187 41 42 43 44 45 41 H 0.000000 42 H 6.209662 0.000000 43 H 10.473822 7.602398 0.000000 44 H 5.765266 4.166449 9.283451 0.000000 45 H 11.651368 9.234721 2.256320 10.109298 0.000000 46 H 8.469828 7.978812 4.789921 7.413450 4.296343 47 H 13.199213 11.128664 4.701510 11.282433 2.453243 48 H 10.512726 10.133781 6.339749 8.963022 4.958708 46 47 48 46 H 0.000000 47 H 4.956940 0.000000 48 H 2.480209 4.304941 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760457 0.0624992 0.0596294 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.1269233443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000069 -0.000169 -0.000061 Rot= 1.000000 -0.000056 0.000020 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= 41873088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1449 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3535 233. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75091310 A.U. after 7 cycles NFock= 7 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 0.000059059 -0.000007542 0.000082921 2 9 -0.000034000 -0.000000896 -0.000007067 3 9 0.000004184 -0.000002935 -0.000008452 4 8 0.000040705 -0.000096325 -0.000004577 5 7 -0.000028468 -0.000023515 -0.000126866 6 7 -0.000030357 0.000038962 -0.000081322 7 7 0.000028481 -0.000012946 0.000021414 8 7 -0.000145684 0.000095799 0.000046609 9 7 0.000022721 0.000058702 -0.000196171 10 6 -0.000004716 0.000073106 -0.000051249 11 6 -0.000004419 -0.000073536 0.000062214 12 6 0.000044461 -0.000009429 0.000075612 13 6 0.000008308 -0.000030902 0.000067830 14 6 0.000003246 0.000012525 0.000001329 15 6 -0.000028189 0.000000259 -0.000050944 16 6 -0.000026471 0.000001845 -0.000031636 17 6 -0.000041746 -0.000004919 -0.000045757 18 6 0.000045519 -0.000024173 0.000037896 19 6 0.000035481 -0.000012850 0.000050692 20 6 0.000044045 0.000030863 -0.000023415 21 6 0.000039740 0.000071856 0.000032460 22 6 -0.000043797 -0.000012331 -0.000038927 23 6 -0.000026624 0.000003869 0.000015245 24 6 -0.000041271 0.000002368 0.000012913 25 6 0.000044653 -0.000080942 0.000073758 26 6 0.000016606 -0.000017176 0.000071157 27 6 0.000021904 0.000013608 -0.000081757 28 6 0.000122981 -0.000004743 0.000058480 29 6 -0.000057523 0.000010005 -0.000065083 30 6 -0.000084838 0.000041842 -0.000196057 31 6 -0.000003148 -0.000106240 0.000397181 32 1 0.000024656 0.000034920 -0.000041844 33 1 -0.000009481 0.000001908 0.000026993 34 1 0.000005282 0.000018019 -0.000029367 35 1 0.000007593 -0.000012793 -0.000031491 36 1 0.000017918 0.000006976 0.000007837 37 1 -0.000009648 0.000014570 0.000001248 38 1 -0.000016738 0.000023674 0.000009819 39 1 -0.000018810 0.000001353 -0.000010006 40 1 -0.000009564 -0.000003423 0.000006074 41 1 -0.000004648 0.000003971 -0.000014283 42 1 0.000019338 -0.000015048 -0.000025395 43 1 -0.000003498 -0.000014279 0.000010101 44 1 0.000003474 -0.000016072 0.000012986 45 1 0.000017815 0.000022005 -0.000030743 46 1 0.000027691 0.000008522 0.000000906 47 1 -0.000014434 -0.000008590 0.000010816 48 1 -0.000017794 0.000000079 -0.000002080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397181 RMS 0.000057463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372014 RMS 0.000037702 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.39D-07 DEPred=-1.52D-06 R= 4.87D-01 Trust test= 4.87D-01 RLast= 1.72D-02 DXMaxT set to 2.52D-01 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00165 0.00365 0.00439 0.00676 0.00770 Eigenvalues --- 0.00992 0.01140 0.01274 0.01496 0.01642 Eigenvalues --- 0.01698 0.01705 0.01794 0.01825 0.01982 Eigenvalues --- 0.02073 0.02076 0.02138 0.02145 0.02167 Eigenvalues --- 0.02180 0.02182 0.02183 0.02191 0.02212 Eigenvalues --- 0.02217 0.02234 0.02243 0.02269 0.02271 Eigenvalues --- 0.02282 0.02388 0.02495 0.02509 0.02551 Eigenvalues --- 0.02638 0.02890 0.03857 0.04773 0.04888 Eigenvalues --- 0.05272 0.05463 0.05617 0.05696 0.05836 Eigenvalues --- 0.06544 0.07033 0.07802 0.09337 0.12774 Eigenvalues --- 0.14224 0.15960 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16008 Eigenvalues --- 0.16014 0.16040 0.16128 0.16161 0.16961 Eigenvalues --- 0.17432 0.18706 0.19361 0.21839 0.22251 Eigenvalues --- 0.22501 0.23077 0.23303 0.23640 0.24096 Eigenvalues --- 0.24193 0.24503 0.24704 0.24933 0.24990 Eigenvalues --- 0.25000 0.25065 0.25154 0.25780 0.25878 Eigenvalues --- 0.27108 0.27718 0.29042 0.29454 0.29965 Eigenvalues --- 0.31254 0.31942 0.33312 0.33624 0.34432 Eigenvalues --- 0.34444 0.34489 0.34621 0.34802 0.35148 Eigenvalues --- 0.35376 0.35398 0.35408 0.35480 0.35483 Eigenvalues --- 0.35568 0.35642 0.35800 0.35858 0.35984 Eigenvalues --- 0.36518 0.40043 0.41314 0.41720 0.42364 Eigenvalues --- 0.42935 0.42997 0.44949 0.45821 0.46323 Eigenvalues --- 0.46742 0.46835 0.47376 0.47619 0.47756 Eigenvalues --- 0.47934 0.48188 0.48717 0.50421 0.52663 Eigenvalues --- 0.52779 0.53704 0.55779 0.56766 0.60489 Eigenvalues --- 0.62731 0.65495 1.27024 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.51962372D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75840 0.70941 -0.06143 -0.16396 -0.13810 RFO-DIIS coefs: -0.01687 -0.03839 -0.04907 Iteration 1 RMS(Cart)= 0.00268143 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000364 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 3.30106 0.00007 -0.00037 0.00028 -0.00010 3.30096 R2 3.23288 -0.00005 0.00014 -0.00017 -0.00002 3.23286 R3 2.55180 -0.00002 -0.00005 -0.00001 -0.00006 2.55174 R4 2.53089 -0.00000 0.00006 -0.00002 0.00004 2.53093 R5 2.65413 -0.00002 0.00018 -0.00013 0.00005 2.65418 R6 1.84542 0.00002 0.00007 -0.00001 0.00006 1.84547 R7 2.55048 -0.00009 0.00013 -0.00018 -0.00004 2.55044 R8 2.73644 0.00004 0.00021 -0.00012 0.00009 2.73653 R9 2.53374 0.00006 -0.00016 0.00015 -0.00001 2.53373 R10 2.45363 0.00005 -0.00003 0.00009 0.00006 2.45369 R11 2.60082 0.00007 -0.00021 0.00022 0.00001 2.60083 R12 2.49971 0.00001 0.00002 -0.00003 -0.00001 2.49970 R13 2.50115 0.00001 0.00006 -0.00005 0.00001 2.50116 R14 2.55583 0.00005 -0.00021 0.00021 -0.00000 2.55582 R15 2.19701 0.00011 -0.00009 0.00011 0.00001 2.19702 R16 2.94764 0.00003 -0.00023 0.00025 0.00002 2.94765 R17 2.92108 0.00008 -0.00009 0.00013 0.00004 2.92112 R18 2.89756 0.00007 -0.00044 0.00055 0.00011 2.89766 R19 2.89054 -0.00000 -0.00016 0.00017 0.00001 2.89055 R20 2.84343 -0.00000 0.00003 -0.00001 0.00003 2.84345 R21 2.06815 -0.00006 0.00021 -0.00027 -0.00006 2.06809 R22 2.06559 -0.00001 0.00001 -0.00001 0.00001 2.06559 R23 2.05979 -0.00004 0.00015 -0.00017 -0.00002 2.05977 R24 2.63651 0.00003 -0.00007 0.00017 0.00010 2.63661 R25 2.63837 0.00008 -0.00027 0.00027 -0.00000 2.63836 R26 2.06166 0.00002 -0.00009 0.00009 0.00000 2.06166 R27 2.06552 -0.00002 0.00010 -0.00012 -0.00002 2.06551 R28 2.06555 -0.00001 0.00005 -0.00006 -0.00002 2.06554 R29 2.61657 -0.00002 0.00004 -0.00007 -0.00003 2.61654 R30 2.62901 -0.00003 0.00011 -0.00008 0.00003 2.62904 R31 2.04878 -0.00000 0.00002 -0.00002 -0.00000 2.04878 R32 2.59446 -0.00000 0.00006 -0.00005 0.00001 2.59447 R33 2.77699 0.00001 -0.00003 0.00008 0.00004 2.77703 R34 2.62013 0.00003 -0.00005 0.00008 0.00003 2.62016 R35 2.04738 0.00001 -0.00004 0.00006 0.00001 2.04739 R36 2.61843 0.00003 -0.00010 0.00008 -0.00003 2.61840 R37 2.04865 0.00002 -0.00007 0.00008 0.00001 2.04867 R38 2.04325 -0.00003 0.00007 -0.00009 -0.00001 2.04323 R39 2.04224 0.00001 -0.00006 0.00006 0.00001 2.04225 R40 2.65076 0.00007 -0.00013 0.00018 0.00005 2.65081 R41 2.64986 0.00008 -0.00030 0.00037 0.00007 2.64993 R42 2.04371 -0.00002 0.00005 -0.00006 -0.00001 2.04370 R43 2.61614 -0.00000 0.00002 -0.00005 -0.00004 2.61611 R44 2.05027 -0.00003 0.00009 -0.00010 -0.00001 2.05025 R45 2.61792 -0.00004 0.00014 -0.00016 -0.00003 2.61789 R46 2.04881 -0.00002 0.00008 -0.00011 -0.00003 2.04878 R47 2.65004 0.00005 -0.00019 0.00025 0.00006 2.65010 R48 2.04984 -0.00000 0.00000 0.00000 0.00001 2.04985 R49 2.64787 0.00006 -0.00015 0.00017 0.00002 2.64789 R50 2.05009 -0.00000 -0.00002 0.00003 0.00001 2.05010 R51 2.69937 -0.00008 0.00022 -0.00027 -0.00005 2.69931 A1 1.56386 -0.00001 0.00005 -0.00002 0.00003 1.56389 A2 1.86950 -0.00003 0.00010 -0.00044 -0.00035 1.86916 A3 2.09737 0.00004 0.00034 -0.00021 0.00012 2.09749 A4 1.91094 0.00000 -0.00029 0.00034 0.00006 1.91099 A5 2.27403 -0.00005 -0.00001 -0.00012 -0.00013 2.27390 A6 1.95557 -0.00004 0.00008 -0.00011 -0.00004 1.95554 A7 1.79363 -0.00004 0.00046 -0.00056 -0.00010 1.79353 A8 1.79180 -0.00013 0.00040 -0.00050 -0.00011 1.79170 A9 1.87402 -0.00004 0.00013 -0.00036 -0.00023 1.87379 A10 1.90453 0.00005 0.00018 -0.00031 -0.00014 1.90439 A11 1.93154 -0.00001 0.00012 -0.00003 0.00008 1.93162 A12 1.91984 -0.00003 0.00040 -0.00029 0.00011 1.91995 A13 1.90855 0.00003 -0.00047 0.00058 0.00011 1.90866 A14 1.92473 0.00000 -0.00033 0.00039 0.00006 1.92480 A15 1.94159 0.00002 -0.00034 0.00033 -0.00001 1.94158 A16 1.96949 -0.00000 0.00020 -0.00021 -0.00002 1.96948 A17 1.85552 -0.00001 0.00024 -0.00021 0.00003 1.85555 A18 1.92041 -0.00002 0.00020 -0.00014 0.00006 1.92047 A19 1.90045 0.00000 -0.00019 0.00017 -0.00002 1.90044 A20 1.87285 0.00002 -0.00011 0.00006 -0.00005 1.87280 A21 1.94402 0.00009 0.00024 -0.00021 0.00004 1.94406 A22 1.89321 -0.00002 0.00019 -0.00013 0.00006 1.89327 A23 1.87786 -0.00004 -0.00017 0.00000 -0.00017 1.87769 A24 1.89590 -0.00001 -0.00011 0.00021 0.00010 1.89600 A25 1.94606 -0.00002 -0.00018 0.00018 -0.00001 1.94606 A26 1.90586 0.00000 0.00004 -0.00007 -0.00002 1.90583 A27 2.14662 0.00007 -0.00048 0.00045 -0.00003 2.14659 A28 2.10652 -0.00003 0.00026 -0.00022 0.00004 2.10656 A29 2.03003 -0.00004 0.00022 -0.00023 -0.00001 2.03003 A30 1.92480 0.00005 -0.00029 0.00042 0.00013 1.92493 A31 1.93076 -0.00001 -0.00004 -0.00002 -0.00006 1.93071 A32 1.92019 -0.00002 0.00013 -0.00017 -0.00004 1.92016 A33 1.89963 -0.00001 0.00003 -0.00005 -0.00002 1.89961 A34 1.89649 -0.00001 0.00007 -0.00007 0.00000 1.89649 A35 1.89122 0.00001 0.00010 -0.00012 -0.00002 1.89121 A36 1.98259 0.00001 0.00001 0.00000 0.00002 1.98261 A37 2.10945 -0.00000 0.00004 -0.00002 0.00001 2.10946 A38 2.19085 -0.00001 -0.00004 0.00001 -0.00003 2.19082 A39 2.08235 0.00003 -0.00019 0.00025 0.00006 2.08240 A40 2.04303 -0.00005 0.00034 -0.00038 -0.00003 2.04300 A41 2.15781 0.00002 -0.00015 0.00013 -0.00002 2.15779 A42 2.13389 0.00002 -0.00012 0.00014 0.00002 2.13391 A43 2.05636 0.00001 0.00002 0.00006 0.00008 2.05644 A44 2.09291 -0.00003 0.00010 -0.00020 -0.00010 2.09281 A45 2.00091 0.00000 -0.00002 0.00002 0.00001 2.00092 A46 2.07708 0.00005 -0.00022 0.00030 0.00009 2.07717 A47 2.20518 -0.00005 0.00023 -0.00033 -0.00010 2.20509 A48 2.04865 -0.00000 0.00002 -0.00002 -0.00000 2.04864 A49 2.11052 0.00000 -0.00002 0.00003 0.00002 2.11053 A50 2.12402 -0.00000 -0.00000 -0.00001 -0.00002 2.12401 A51 2.06655 -0.00001 0.00001 -0.00005 -0.00003 2.06651 A52 2.12153 0.00000 -0.00004 0.00002 -0.00001 2.12152 A53 2.09511 0.00000 0.00002 0.00002 0.00005 2.09516 A54 1.92667 0.00006 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2.10997 A73 2.07359 0.00002 -0.00013 0.00018 0.00005 2.07364 A74 2.09964 -0.00002 0.00016 -0.00022 -0.00006 2.09957 A75 2.09099 -0.00004 0.00017 -0.00021 -0.00003 2.09096 A76 2.09909 0.00000 0.00010 -0.00014 -0.00003 2.09906 A77 2.09310 0.00004 -0.00028 0.00035 0.00007 2.09317 A78 2.09032 -0.00004 0.00026 -0.00031 -0.00005 2.09027 A79 2.10019 0.00000 -0.00003 -0.00000 -0.00003 2.10016 A80 2.09268 0.00004 -0.00024 0.00032 0.00008 2.09276 A81 2.09270 0.00007 -0.00036 0.00042 0.00006 2.09277 A82 2.09470 -0.00011 0.00015 -0.00022 -0.00008 2.09463 A83 2.09578 0.00005 0.00021 -0.00020 0.00001 2.09579 A84 3.13733 0.00037 0.00221 0.00158 0.00379 3.14112 A85 3.14103 0.00002 0.00023 -0.00012 0.00011 3.14113 D1 0.00665 -0.00000 -0.00001 0.00001 -0.00000 0.00664 D2 3.12326 -0.00000 0.00044 -0.00037 0.00008 3.12333 D3 -0.00443 -0.00000 0.00028 -0.00034 -0.00006 -0.00449 D4 3.13219 0.00000 0.00020 0.00005 0.00026 3.13245 D5 -2.80941 0.00001 -0.00287 0.00118 -0.00169 -2.81111 D6 -0.72911 -0.00002 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0.00016 0.00018 0.00512 D25 3.14146 0.00001 0.00004 0.00017 0.00021 -3.14152 D26 0.00842 -0.00002 -0.00034 0.00013 -0.00021 0.00821 D27 3.14138 -0.00000 0.00008 -0.00005 0.00002 3.14140 D28 -0.00844 0.00001 0.00020 -0.00019 0.00001 -0.00843 D29 3.13834 0.00000 0.00018 -0.00020 -0.00001 3.13833 D30 -0.92283 0.00001 -0.00069 -0.00020 -0.00089 -0.92372 D31 1.24545 -0.00000 -0.00055 -0.00028 -0.00083 1.24462 D32 -2.98936 0.00001 -0.00043 -0.00045 -0.00088 -2.99024 D33 -2.99328 -0.00001 -0.00120 0.00055 -0.00065 -2.99393 D34 -0.82500 -0.00002 -0.00106 0.00047 -0.00059 -0.82559 D35 1.22337 -0.00001 -0.00093 0.00030 -0.00064 1.22274 D36 1.17373 -0.00001 -0.00074 -0.00012 -0.00086 1.17287 D37 -2.94118 -0.00002 -0.00060 -0.00020 -0.00080 -2.94198 D38 -0.89280 -0.00001 -0.00048 -0.00038 -0.00085 -0.89365 D39 1.16660 0.00003 0.00044 0.00023 0.00067 1.16727 D40 -0.91753 0.00001 0.00013 0.00038 0.00051 -0.91702 D41 -3.01857 0.00002 0.00027 0.00021 0.00048 -3.01809 D42 -3.06498 -0.00000 0.00094 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-3.11753 D61 1.06289 -0.00001 0.00029 0.00002 0.00030 1.06319 D62 -1.02610 0.00000 0.00010 0.00028 0.00038 -1.02572 D63 1.92359 -0.00000 -0.00141 0.00022 -0.00119 1.92240 D64 -1.24613 -0.00001 -0.00089 -0.00021 -0.00110 -1.24723 D65 -2.17974 0.00000 -0.00156 0.00039 -0.00117 -2.18091 D66 0.93372 -0.00000 -0.00104 -0.00004 -0.00108 0.93265 D67 -0.11454 0.00000 -0.00174 0.00055 -0.00118 -0.11573 D68 2.99892 0.00000 -0.00122 0.00013 -0.00109 2.99783 D69 -0.00142 0.00000 -0.00019 0.00003 -0.00015 -0.00157 D70 3.14096 0.00000 0.00008 -0.00023 -0.00015 3.14081 D71 3.13611 0.00000 -0.00063 0.00059 -0.00004 3.13607 D72 -0.00469 0.00000 -0.00037 0.00033 -0.00003 -0.00472 D73 3.14135 0.00000 -0.00015 0.00029 0.00014 3.14149 D74 0.00814 0.00000 -0.00008 0.00022 0.00015 0.00829 D75 0.00372 0.00000 0.00029 -0.00026 0.00003 0.00375 D76 -3.12950 -0.00000 0.00036 -0.00032 0.00004 -3.12946 D77 -3.13862 -0.00001 0.00043 -0.00042 0.00001 -3.13860 D78 0.00296 -0.00000 0.00029 -0.00030 -0.00001 0.00295 D79 0.00220 -0.00000 0.00017 -0.00017 0.00001 0.00221 D80 -3.13941 -0.00000 0.00003 -0.00004 -0.00001 -3.13942 D81 -0.00040 -0.00000 -0.00003 0.00003 0.00000 -0.00040 D82 -3.14086 0.00000 -0.00015 0.00017 0.00002 -3.14085 D83 3.13265 -0.00000 -0.00010 0.00010 -0.00001 3.13264 D84 -0.00782 0.00000 -0.00022 0.00023 0.00001 -0.00781 D85 0.00168 0.00000 -0.00050 0.00061 0.00011 0.00179 D86 -3.13441 -0.00000 -0.00041 0.00017 -0.00024 -3.13465 D87 3.13893 0.00000 0.00008 0.00013 0.00021 3.13914 D88 0.00284 -0.00000 0.00017 -0.00031 -0.00014 0.00270 D89 -3.04063 -0.00002 -0.00160 -0.00080 -0.00240 -3.04303 D90 0.10150 -0.00002 -0.00153 -0.00088 -0.00241 0.09909 D91 0.10548 -0.00002 -0.00221 -0.00030 -0.00251 0.10297 D92 -3.03558 -0.00002 -0.00213 -0.00038 -0.00251 -3.03809 D93 -3.14140 -0.00000 0.00012 -0.00014 -0.00002 -3.14142 D94 0.00146 0.00000 0.00011 -0.00009 0.00003 0.00149 D95 0.00021 -0.00001 0.00027 -0.00026 0.00000 0.00021 D96 -3.14011 -0.00000 0.00026 -0.00021 0.00005 -3.14006 D97 3.14055 0.00001 -0.00019 0.00020 0.00001 3.14057 D98 -0.00232 0.00000 -0.00018 0.00015 -0.00003 -0.00236 D99 -0.00215 0.00000 -0.00007 0.00007 -0.00000 -0.00215 D100 3.13816 -0.00000 -0.00006 0.00002 -0.00005 3.13811 D101 -3.13630 -0.00000 0.00001 -0.00014 -0.00013 -3.13643 D102 0.01284 -0.00001 -0.00002 -0.00027 -0.00030 0.01255 D103 0.00476 -0.00000 -0.00007 -0.00006 -0.00012 0.00463 D104 -3.12928 -0.00001 -0.00010 -0.00019 -0.00029 -3.12957 D105 3.13736 0.00000 -0.00005 0.00015 0.00010 3.13746 D106 -0.00227 0.00000 -0.00004 0.00012 0.00008 -0.00219 D107 -0.00371 0.00000 0.00002 0.00007 0.00009 -0.00362 D108 3.13984 0.00000 0.00003 0.00004 0.00007 3.13991 D109 -0.00256 0.00000 0.00007 0.00001 0.00008 -0.00249 D110 -3.14047 -0.00000 0.00001 -0.00003 -0.00002 -3.14049 D111 3.13160 0.00001 0.00010 0.00014 0.00025 3.13184 D112 -0.00631 0.00000 0.00004 0.00010 0.00014 -0.00617 D113 0.00049 -0.00000 0.00002 -0.00004 -0.00002 0.00047 D114 -3.13975 -0.00000 -0.00001 -0.00002 -0.00003 -3.13978 D115 3.14009 -0.00000 0.00001 -0.00001 0.00000 3.14009 D116 -0.00015 0.00000 -0.00003 0.00002 -0.00001 -0.00016 D117 -0.00074 -0.00000 -0.00003 0.00003 -0.00000 -0.00075 D118 -3.14086 -0.00000 -0.00006 0.00000 -0.00006 -3.14092 D119 3.13718 0.00000 0.00003 0.00006 0.00010 3.13727 D120 -0.00294 0.00000 0.00000 0.00004 0.00004 -0.00290 D121 0.00177 0.00000 -0.00002 -0.00001 -0.00002 0.00175 D122 -3.14129 0.00000 0.00001 0.00002 0.00003 -3.14126 D123 -3.14117 0.00000 0.00002 -0.00003 -0.00001 -3.14118 D124 -0.00105 0.00000 0.00005 -0.00001 0.00004 -0.00101 Item Value Threshold Converged? Maximum Force 0.000372 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.015288 0.000006 NO RMS Displacement 0.002681 0.000004 NO Predicted change in Energy=-1.346282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751300 -1.693495 2.572860 2 9 0 -3.564426 -1.119768 1.736272 3 9 0 -6.998105 -1.098309 -1.436960 4 8 0 -0.861769 0.281923 -1.253350 5 7 0 -2.130606 2.035597 0.723666 6 7 0 1.549919 -1.022821 0.235058 7 7 0 -1.827411 2.733646 -0.390923 8 7 0 -3.511093 3.732791 0.723006 9 7 0 8.648816 0.937415 -1.674541 10 6 0 -1.553048 -0.211346 -0.134635 11 6 0 -0.884889 -1.562443 0.266833 12 6 0 -1.430482 0.804155 1.024328 13 6 0 -3.028399 -0.455018 -0.474063 14 6 0 -0.803667 -2.516580 -0.925957 15 6 0 0.479055 -1.381325 0.875886 16 6 0 -3.961825 -0.893306 0.465777 17 6 0 -3.505425 -0.247197 -1.769642 18 6 0 2.650723 -0.966839 1.059256 19 6 0 -5.296828 -1.116678 0.174182 20 6 0 -4.836863 -0.458134 -2.113572 21 6 0 -3.136206 2.641464 1.371290 22 6 0 2.403242 -1.298612 2.368314 23 6 0 -5.711405 -0.889732 -1.129305 24 6 0 3.946203 -0.567384 0.492052 25 6 0 -2.685272 3.739628 -0.348061 26 6 0 5.126099 -0.602824 1.249875 27 6 0 4.012849 -0.137635 -0.841092 28 6 0 6.335880 -0.216559 0.698740 29 6 0 5.217781 0.250206 -1.403988 30 6 0 6.388510 0.213760 -0.634939 31 6 0 7.634500 0.612542 -1.208395 32 1 0 -1.527140 -2.007262 1.033210 33 1 0 -0.372902 1.035089 1.175938 34 1 0 -1.846691 0.406268 1.949813 35 1 0 -0.148033 -2.105740 -1.695110 36 1 0 -1.794836 -2.679172 -1.357046 37 1 0 -0.404787 -3.482582 -0.605863 38 1 0 -1.062320 1.235556 -1.317208 39 1 0 -2.798326 0.082499 -2.522458 40 1 0 -5.984782 -1.455504 0.939521 41 1 0 -5.194790 -0.293759 -3.123600 42 1 0 -3.550134 2.264074 2.296117 43 1 0 3.085945 -1.327472 3.205584 44 1 0 -2.705924 4.500730 -1.116105 45 1 0 5.106431 -0.941510 2.280416 46 1 0 3.101531 -0.111518 -1.427807 47 1 0 7.242629 -0.248738 1.293225 48 1 0 5.258568 0.582736 -2.435828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433343 0.000000 3 F 8.745638 4.675469 0.000000 4 O 4.598277 4.266958 6.292327 0.000000 5 N 5.062709 3.610753 6.179176 2.931538 0.000000 6 N 2.559866 5.331000 8.710341 3.119928 4.810293 7 N 5.918897 4.731911 6.520287 2.772579 1.349633 8 N 7.143846 4.957507 6.337526 4.778430 2.187741 9 N 9.345205 12.846358 15.780581 9.542447 11.097447 10 C 3.851923 2.893297 5.668457 1.404530 2.473663 11 C 2.830557 3.087901 6.363155 2.390225 3.834892 12 C 3.660106 2.960077 6.377753 2.404991 1.448109 13 C 5.010358 2.369557 4.135161 2.417572 2.905813 14 C 3.916262 4.081708 6.375239 2.818187 5.020392 15 C 1.746794 4.142272 7.831812 3.016264 4.302192 16 C 5.224332 1.350322 3.589071 3.734556 3.463863 17 C 6.250504 3.613350 3.610247 2.745076 3.649364 18 C 2.535120 6.253784 9.967360 4.386930 5.655824 19 C 6.531939 2.332671 2.343173 4.864533 4.501526 20 C 7.397048 4.108303 2.353422 4.133889 4.646766 21 C 5.945447 3.803084 6.065181 4.198718 1.340792 22 C 1.710755 6.003709 10.144238 5.125899 5.863241 23 C 7.491236 3.588031 1.339310 4.990705 4.981283 24 C 3.975587 7.633005 11.125684 5.185011 6.614889 25 C 7.061206 5.360138 6.572052 4.012535 2.088055 26 C 4.698800 8.719464 12.428231 6.550075 7.739375 27 C 4.971264 8.063652 11.068833 4.909978 6.701748 28 C 6.072989 9.995415 13.532695 7.474308 8.760947 29 C 6.288302 9.426835 12.290136 6.081499 7.855783 30 C 6.760601 10.318036 13.474651 7.276923 8.817041 31 C 8.184994 11.708454 14.734055 8.502818 10.055607 32 H 2.767717 2.330768 6.071194 3.303248 4.099354 33 H 3.265025 3.891427 7.434509 2.589921 2.072459 34 H 3.398051 2.307596 6.345948 3.353474 2.058824 35 H 4.381132 4.941485 6.928568 2.530910 5.189581 36 H 4.785241 3.889963 5.438706 3.106356 5.164412 37 H 3.826441 4.588225 7.060264 3.847021 5.932655 38 H 5.196266 4.596937 6.379249 0.976583 2.438538 39 H 6.458813 4.491006 4.495638 2.323931 3.846786 40 H 6.935361 2.570147 2.608079 5.837174 5.204715 41 H 8.352539 5.192181 2.596922 4.754400 5.442112 42 H 5.851605 3.429871 6.093438 4.873906 2.130696 43 H 2.446402 6.813917 11.103774 6.169011 6.684501 44 H 7.995580 6.361060 7.062224 4.606309 3.129318 45 H 4.429240 8.689743 12.663461 7.042989 7.978805 46 H 4.902201 7.447345 10.147733 3.986599 6.050966 47 H 6.772160 10.851149 14.524951 8.511634 9.664373 48 H 7.112219 9.907077 12.411676 6.240775 8.166585 6 7 8 9 10 6 N 0.000000 7 N 5.090113 0.000000 8 N 6.961880 2.252535 0.000000 9 N 7.608116 10.706328 12.705343 0.000000 10 C 3.228554 2.968828 4.486169 10.381184 0.000000 11 C 2.494091 4.447175 5.928283 10.045385 1.559832 12 C 3.583794 2.425577 3.605086 10.435224 1.545788 13 C 4.667573 3.408352 4.382204 11.821056 1.533378 14 C 3.019708 5.375796 7.007416 10.091575 2.549875 15 C 1.298435 4.884421 6.488361 8.867143 2.553320 16 C 5.518091 4.294699 4.655115 12.921330 2.574446 17 C 5.493351 3.688092 4.696129 12.212203 2.546823 18 C 1.376303 5.987512 7.756775 6.861264 4.434844 19 C 6.847661 5.213559 5.196865 14.216823 3.864051 20 C 6.828316 4.712937 5.231414 13.564801 3.841944 21 C 6.056217 2.197006 1.323558 12.290956 3.593428 22 C 2.314089 6.463042 7.937343 7.768635 4.806156 23 C 7.389588 5.362787 5.444277 14.486259 4.329147 24 C 2.452682 6.709028 8.611394 5.391949 5.546283 25 C 6.399826 1.322785 1.352484 11.750467 4.115541 26 C 3.741032 7.885148 9.678648 4.830536 6.832359 27 C 2.829784 6.523461 8.604434 4.831414 5.611035 28 C 4.875498 8.748165 10.609468 3.509101 7.932825 29 C 4.214295 7.538468 9.635650 3.509623 6.904231 30 C 5.069318 8.597134 10.593853 2.591029 7.968648 31 C 6.463752 9.731141 11.734159 1.162614 9.286699 32 H 3.327831 4.959287 6.081160 10.934035 2.142393 33 H 2.969425 2.730521 4.163050 9.461827 2.159617 34 H 4.064436 3.300925 3.916764 11.116372 2.193764 35 H 2.789498 5.285913 7.158625 9.308371 2.828052 36 H 4.057792 5.498459 6.955963 11.056688 2.764582 37 H 3.252452 6.380560 7.967223 10.131445 3.498791 38 H 3.785972 1.920324 4.049092 9.722280 1.932050 39 H 5.266199 3.537611 4.936163 11.510295 2.709014 40 H 7.579921 6.050024 5.751906 15.056612 4.726734 41 H 7.569888 5.288852 5.817588 13.973582 4.712005 42 H 6.407979 3.226214 2.152517 12.897307 4.003077 43 H 3.358009 7.319059 8.677002 7.738919 5.824351 44 H 7.102637 2.102442 2.149502 11.913823 4.949351 45 H 4.103521 8.289812 9.926547 5.632099 7.121395 46 H 2.450121 5.784855 7.945533 5.650974 4.831910 47 H 5.841736 9.695184 11.481300 3.491698 8.910899 48 H 4.844123 7.682393 9.839108 3.492726 7.233545 11 12 13 14 15 11 C 0.000000 12 C 2.544063 0.000000 13 C 2.523876 2.526664 0.000000 14 C 1.529615 3.901767 3.066542 0.000000 15 C 1.504691 2.905974 3.870741 2.486125 0.000000 16 C 3.155132 3.098556 1.395235 3.813909 4.486398 17 C 3.569917 3.635519 1.396162 3.627864 4.915399 18 C 3.671952 4.449031 5.904698 4.274995 2.218460 19 C 4.435369 4.400111 2.450263 4.833066 5.824367 20 C 4.743829 4.800335 2.441012 4.681271 6.168316 21 C 4.895006 2.530925 3.606265 6.109296 5.431240 22 C 3.911220 4.574425 6.188173 4.756042 2.436530 23 C 5.069220 5.082685 2.795861 5.174348 6.525661 24 C 4.937643 5.574332 7.042093 5.326479 3.582030 25 C 5.633065 3.474903 4.210542 6.558547 6.142895 26 C 6.165973 6.709637 8.336045 6.599912 4.726622 27 C 5.219714 5.830661 7.057946 5.372654 4.120980 28 C 7.357816 7.839913 9.440447 7.674820 5.974149 29 C 6.581787 7.099506 8.328360 6.643904 5.505928 30 C 7.541248 8.014884 9.441997 7.698497 6.304644 31 C 8.915539 9.337862 10.741337 9.004101 7.714928 32 H 1.094388 2.813092 2.633461 2.149687 2.107455 33 H 2.799245 1.093065 3.463320 4.149442 2.579712 34 H 2.762845 1.089984 2.830799 4.230957 3.123764 35 H 2.165029 4.184198 3.537280 1.090982 2.743727 36 H 2.170730 4.235240 2.692248 1.093018 3.441072 37 H 2.163107 4.699541 4.008348 1.093035 2.718831 38 H 3.220165 2.409241 2.726610 3.781336 3.746139 39 H 3.761278 3.869299 2.130206 3.644543 4.942949 40 H 5.145178 5.084771 3.426280 5.608016 6.464576 41 H 5.628485 5.707954 3.426267 5.390040 7.026465 42 H 5.085643 2.870843 3.916577 6.385883 5.616080 43 H 4.945604 5.449755 7.189311 5.797646 3.496609 44 H 6.480027 4.457901 5.007559 7.273059 6.979305 45 H 6.351062 6.881594 8.602283 6.905862 4.855795 46 H 4.568209 5.233600 6.213184 4.613756 3.714403 47 H 8.296738 8.740924 10.424005 8.649322 6.870434 48 H 7.046151 7.534262 8.579002 6.973964 6.137486 16 17 18 19 20 16 C 0.000000 17 C 2.371256 0.000000 18 C 6.639535 6.813128 0.000000 19 C 1.384614 2.782728 7.998086 0.000000 20 C 2.758279 1.391226 8.147979 2.424679 0.000000 21 C 3.741149 4.283239 6.826841 4.497219 4.964272 22 C 6.655674 7.289753 1.372936 8.008645 8.556449 23 C 2.367557 2.385211 8.644127 1.386527 1.385599 24 C 7.914785 7.793878 1.469542 9.264793 9.162066 25 C 4.874012 4.311417 7.252876 5.538652 5.036623 26 C 9.126312 9.151348 2.509249 10.490881 10.516384 27 C 8.116303 7.576189 2.480784 9.415912 8.946469 28 C 10.322547 10.146187 3.777998 11.679267 11.523785 29 C 9.437627 8.745023 3.760127 10.719888 10.104510 30 C 10.467406 9.969452 4.270264 11.788633 11.342256 31 C 11.812924 11.187138 5.698659 13.119488 12.549923 32 H 2.736891 3.855830 4.305543 3.967571 4.822479 33 H 4.135626 4.487025 3.628173 5.466138 5.742606 34 H 2.892240 4.124653 4.785943 4.168415 5.118537 35 H 4.548015 3.838205 4.088602 5.566201 4.987469 36 H 3.347812 3.001808 5.341685 4.129165 3.841779 37 H 4.528276 4.629908 4.293918 5.489812 5.573488 38 H 4.014750 2.893443 4.927962 5.068364 4.213070 39 H 3.351936 1.084168 6.604689 3.866835 2.148280 40 H 2.152407 3.866107 8.650149 1.083433 3.410842 41 H 3.842303 2.165485 8.916356 3.400438 1.084107 42 H 3.672695 4.779004 7.100652 4.356952 5.339611 43 H 7.574042 8.328627 2.219504 8.916543 9.582278 44 H 5.759798 4.858922 7.957398 6.319249 5.488731 45 H 9.248162 9.541965 2.742694 10.615776 10.881630 46 H 7.354444 6.617183 2.668386 8.608667 7.975494 47 H 11.253441 11.175948 4.653602 12.619175 12.552459 48 H 9.778224 8.828373 4.627921 11.005297 10.154063 21 22 23 24 25 21 C 0.000000 22 C 6.870498 0.000000 23 C 5.035272 8.845791 0.000000 24 C 7.824978 2.536885 9.798066 0.000000 25 C 2.089372 7.658689 5.585589 7.951892 0.000000 26 C 8.877265 3.024728 11.099294 1.402750 9.078976 27 C 7.982920 3.773459 9.757552 1.402283 7.755066 28 C 9.916704 4.407262 12.203769 2.424119 9.905977 29 C 9.121918 4.954870 10.991907 2.424940 8.703407 30 C 10.031895 5.214322 12.160182 2.800920 9.738970 31 C 11.259636 6.619019 13.430423 4.229335 10.817417 32 H 4.930927 4.211008 4.840808 5.685383 6.022950 33 H 3.202257 3.817708 6.125250 4.657283 3.870937 34 H 2.644549 4.598227 5.108483 6.052329 4.134577 35 H 6.392803 4.865375 5.722755 4.890090 6.513098 36 H 6.127989 5.779975 4.312015 6.390488 6.558347 37 H 6.990974 4.636862 5.929338 5.351160 7.578086 38 H 3.674997 5.658197 5.115286 5.622216 3.137450 39 H 4.671588 7.272099 3.372261 7.416083 4.256215 40 H 5.008588 8.510289 2.162146 9.980654 6.287609 41 H 5.749551 9.428730 2.144596 9.833899 5.501773 42 H 1.081233 6.938345 5.133333 8.213823 3.149115 43 H 7.604752 1.080712 9.817141 2.946360 8.462319 44 H 3.135148 8.478038 6.171724 8.516029 1.081478 45 H 9.033564 2.728090 11.342594 2.164335 9.462165 46 H 7.370428 4.038235 8.852263 2.146426 7.034504 47 H 10.774024 5.067319 13.194186 3.407322 10.824236 48 H 9.444827 5.896791 11.145200 3.408455 8.799394 26 27 28 29 30 26 C 0.000000 27 C 2.414098 0.000000 28 C 1.384384 2.788151 0.000000 29 C 2.789096 1.385328 2.426825 0.000000 30 C 2.411019 2.410341 1.402370 1.401203 0.000000 31 C 3.716487 3.716723 2.451731 2.451545 1.428415 32 H 6.803307 6.140032 8.071280 7.518647 8.388871 33 H 5.738227 4.967746 6.841206 6.207077 7.047733 34 H 7.080112 6.513001 8.301058 7.821707 8.633454 35 H 6.224803 4.681423 7.165239 5.867469 7.016440 36 H 7.681576 6.360410 8.740667 7.600017 8.709629 37 H 6.505957 5.546126 7.602992 6.795880 7.733865 38 H 6.947380 5.279173 7.804232 6.357524 7.551451 39 H 8.803220 7.019084 9.690163 8.095497 9.379653 40 H 11.147873 10.240116 12.385139 11.571470 12.584265 41 H 11.213544 9.487615 12.147946 10.567620 11.858492 42 H 9.197324 8.532819 10.316900 9.727425 10.562742 43 H 2.917558 4.318617 4.252114 5.318078 5.294520 44 H 9.642859 8.168964 10.358605 8.996385 10.065702 45 H 1.084947 3.403814 2.130446 3.873941 3.387871 46 H 3.392675 1.084167 3.872241 2.147074 3.396863 47 H 2.146382 3.872872 1.084732 3.409386 2.158991 48 H 3.873953 2.148008 3.409544 1.084866 2.157803 31 32 33 34 35 31 C 0.000000 32 H 9.788963 0.000000 33 H 8.365529 3.257074 0.000000 34 H 9.995489 2.601423 1.779424 0.000000 35 H 8.257951 3.058654 4.261255 4.741423 0.000000 36 H 9.988485 2.497289 4.715255 4.523047 1.776252 37 H 9.042301 2.474430 4.856458 4.871727 1.774281 38 H 8.719785 4.031922 2.594467 3.460691 3.484680 39 H 10.528606 4.315761 4.524183 4.583846 3.535102 40 H 13.941850 4.492637 6.144277 4.648729 6.436749 41 H 13.003079 5.802312 6.595640 6.118769 5.549200 42 H 11.836605 4.892010 3.586086 2.544227 6.826381 43 H 6.628440 5.144111 4.654545 5.377148 5.922932 44 H 11.047665 6.954355 4.765200 5.186787 7.107989 45 H 4.580176 6.833418 5.928736 7.090254 6.691011 46 H 4.595673 5.574499 4.490644 6.013428 3.822046 47 H 2.674597 8.948121 7.723878 9.136514 8.185383 48 H 2.674421 8.049109 6.705441 8.351629 6.083412 36 37 38 39 40 36 H 0.000000 37 H 1.772563 0.000000 38 H 3.982871 4.816553 0.000000 39 H 3.161013 4.702358 2.407464 0.000000 40 H 4.932265 6.134623 6.046922 4.950178 0.000000 41 H 4.513380 6.281060 4.762265 2.499197 4.299151 42 H 6.392367 7.165107 4.505906 5.342579 4.647916 43 H 6.816650 5.599718 6.650779 8.332055 9.350376 44 H 7.241487 8.323993 3.661044 4.637578 7.103044 45 H 7.992376 6.720206 7.465654 9.305985 11.183791 46 H 5.529218 4.932943 4.377726 6.003683 9.485337 47 H 9.726599 8.517468 8.831176 10.746624 13.287054 48 H 7.845656 7.207578 6.452218 8.072873 11.914711 41 42 43 44 45 41 H 0.000000 42 H 6.214559 0.000000 43 H 10.473668 7.600256 0.000000 44 H 5.762953 4.166364 9.283895 0.000000 45 H 11.650670 9.231042 2.255496 10.108770 0.000000 46 H 8.469821 7.984717 4.790314 7.422703 4.296444 47 H 13.198476 11.126714 4.700937 11.284327 2.453125 48 H 10.512563 10.139598 6.339931 8.973600 4.958773 46 47 48 46 H 0.000000 47 H 4.956969 0.000000 48 H 2.480102 4.305077 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760056 0.0624771 0.0596293 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3095.0204727228 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000069 -0.000018 -0.000199 Rot= 1.000000 -0.000027 -0.000007 0.000013 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3445 3149. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2779. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2822 2631. Error on total polarization charges = 0.01048 SCF Done: E(RPBE1PBE) = -1793.75091436 A.U. after 8 cycles NFock= 8 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 0.000058230 -0.000012206 0.000101132 2 9 -0.000011452 0.000000783 0.000002745 3 9 0.000016947 0.000000455 -0.000005416 4 8 -0.000012212 -0.000055678 -0.000009680 5 7 0.000010756 -0.000045911 -0.000078280 6 7 -0.000036353 0.000017044 -0.000062812 7 7 -0.000014509 -0.000010648 0.000041141 8 7 -0.000111110 0.000072849 0.000034433 9 7 0.000078692 0.000026737 -0.000056005 10 6 0.000018895 0.000069715 -0.000068148 11 6 -0.000005601 -0.000059608 0.000059598 12 6 0.000014230 -0.000016850 0.000072581 13 6 0.000010013 -0.000032556 0.000110615 14 6 0.000003681 0.000014896 0.000009958 15 6 -0.000015175 0.000021659 -0.000090376 16 6 -0.000002830 0.000015831 -0.000063437 17 6 -0.000043150 -0.000006703 -0.000048642 18 6 0.000053655 -0.000005911 0.000036728 19 6 0.000023418 -0.000012235 0.000032273 20 6 0.000058164 0.000031449 -0.000019432 21 6 0.000017367 0.000054830 0.000022116 22 6 -0.000047586 -0.000018515 -0.000040720 23 6 -0.000051270 -0.000007249 0.000021659 24 6 -0.000040221 0.000003794 0.000008702 25 6 0.000052699 -0.000029480 0.000025577 26 6 -0.000003800 -0.000020300 0.000063397 27 6 0.000023809 0.000000560 -0.000039396 28 6 0.000088055 0.000001993 0.000023997 29 6 -0.000031562 0.000018593 -0.000073294 30 6 0.000001102 0.000003196 -0.000018641 31 6 -0.000120980 -0.000037765 0.000095867 32 1 0.000001060 0.000025204 -0.000028824 33 1 -0.000005571 -0.000006838 0.000015821 34 1 0.000005595 0.000009310 -0.000017081 35 1 0.000007847 -0.000007102 -0.000025017 36 1 0.000014766 0.000003236 0.000005417 37 1 -0.000004101 0.000010266 0.000000827 38 1 0.000005539 0.000006084 -0.000002520 39 1 -0.000013631 0.000001640 -0.000007005 40 1 -0.000005487 -0.000001297 0.000002824 41 1 -0.000004972 0.000003335 -0.000008245 42 1 0.000019338 -0.000022949 -0.000021641 43 1 -0.000007967 -0.000014055 0.000006595 44 1 0.000001154 -0.000007314 0.000011228 45 1 0.000012084 0.000018072 -0.000028764 46 1 0.000015215 0.000006087 0.000000587 47 1 -0.000013594 -0.000005974 0.000003046 48 1 -0.000009176 -0.000000475 0.000004514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120980 RMS 0.000037176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097827 RMS 0.000022381 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.26D-06 DEPred=-1.35D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.2426D-01 3.0846D-02 Trust test= 9.40D-01 RLast= 1.03D-02 DXMaxT set to 2.52D-01 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00214 0.00365 0.00439 0.00680 0.00773 Eigenvalues --- 0.00996 0.01175 0.01275 0.01497 0.01640 Eigenvalues --- 0.01701 0.01712 0.01797 0.01824 0.01984 Eigenvalues --- 0.02072 0.02076 0.02138 0.02145 0.02168 Eigenvalues --- 0.02180 0.02182 0.02182 0.02191 0.02212 Eigenvalues --- 0.02217 0.02236 0.02244 0.02270 0.02273 Eigenvalues --- 0.02282 0.02389 0.02508 0.02527 0.02589 Eigenvalues --- 0.02663 0.02877 0.03879 0.04852 0.04906 Eigenvalues --- 0.05385 0.05617 0.05686 0.05767 0.05850 Eigenvalues --- 0.06669 0.07562 0.08563 0.09316 0.12789 Eigenvalues --- 0.14582 0.15980 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16003 0.16008 Eigenvalues --- 0.16016 0.16047 0.16083 0.16260 0.17035 Eigenvalues --- 0.17576 0.18755 0.19899 0.21980 0.22307 Eigenvalues --- 0.22612 0.23050 0.23335 0.23669 0.24132 Eigenvalues --- 0.24243 0.24592 0.24820 0.24929 0.25000 Eigenvalues --- 0.25013 0.25071 0.25177 0.25783 0.25883 Eigenvalues --- 0.26908 0.27755 0.29048 0.29636 0.29878 Eigenvalues --- 0.30899 0.31999 0.33426 0.33551 0.34426 Eigenvalues --- 0.34445 0.34477 0.34553 0.34781 0.35075 Eigenvalues --- 0.35378 0.35403 0.35428 0.35469 0.35483 Eigenvalues --- 0.35532 0.35614 0.35834 0.35842 0.35974 Eigenvalues --- 0.36162 0.40074 0.41214 0.41691 0.42398 Eigenvalues --- 0.42950 0.43128 0.45079 0.45792 0.46194 Eigenvalues --- 0.46750 0.46954 0.47536 0.47626 0.47687 Eigenvalues --- 0.48031 0.48177 0.48692 0.49592 0.52301 Eigenvalues --- 0.52885 0.53602 0.55555 0.56908 0.60432 Eigenvalues --- 0.62963 0.65201 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.98673940D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40941 -0.18277 0.01911 -0.12064 -0.07318 RFO-DIIS coefs: -0.02343 -0.00285 -0.00797 -0.01767 Iteration 1 RMS(Cart)= 0.00381656 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30096 0.00008 -0.00018 0.00030 0.00012 3.30108 R2 3.23286 -0.00005 0.00012 -0.00021 -0.00010 3.23276 R3 2.55174 -0.00000 -0.00001 -0.00002 -0.00003 2.55170 R4 2.53093 -0.00002 -0.00002 0.00001 -0.00002 2.53091 R5 2.65418 -0.00001 0.00007 -0.00004 0.00003 2.65421 R6 1.84547 0.00000 0.00007 -0.00001 0.00006 1.84553 R7 2.55044 -0.00006 0.00008 -0.00018 -0.00011 2.55033 R8 2.73653 0.00003 0.00009 0.00004 0.00012 2.73665 R9 2.53373 0.00005 -0.00006 0.00010 0.00005 2.53378 R10 2.45369 0.00002 -0.00002 0.00007 0.00005 2.45373 R11 2.60083 0.00006 -0.00007 0.00014 0.00007 2.60091 R12 2.49970 0.00001 -0.00001 0.00002 0.00001 2.49971 R13 2.50116 0.00003 -0.00000 0.00004 0.00004 2.50120 R14 2.55582 0.00004 -0.00009 0.00012 0.00003 2.55586 R15 2.19702 0.00010 -0.00004 0.00010 0.00005 2.19708 R16 2.94765 0.00002 0.00008 -0.00002 0.00006 2.94772 R17 2.92112 0.00005 -0.00001 0.00016 0.00014 2.92126 R18 2.89766 0.00002 -0.00005 0.00013 0.00008 2.89775 R19 2.89055 -0.00001 0.00000 -0.00002 -0.00002 2.89053 R20 2.84345 -0.00001 0.00006 -0.00006 -0.00000 2.84345 R21 2.06809 -0.00003 0.00003 -0.00010 -0.00007 2.06803 R22 2.06559 -0.00000 0.00001 -0.00001 0.00000 2.06560 R23 2.05977 -0.00002 0.00005 -0.00010 -0.00005 2.05973 R24 2.63661 -0.00002 0.00005 -0.00003 0.00002 2.63663 R25 2.63836 0.00006 -0.00010 0.00017 0.00007 2.63843 R26 2.06166 0.00002 -0.00005 0.00007 0.00002 2.06168 R27 2.06551 -0.00002 0.00002 -0.00007 -0.00005 2.06546 R28 2.06554 -0.00001 0.00000 -0.00003 -0.00003 2.06551 R29 2.61654 -0.00001 -0.00004 -0.00001 -0.00004 2.61650 R30 2.62904 -0.00003 0.00006 -0.00008 -0.00002 2.62901 R31 2.04878 -0.00000 0.00001 -0.00001 -0.00000 2.04878 R32 2.59447 -0.00000 0.00001 -0.00000 0.00000 2.59448 R33 2.77703 0.00000 0.00005 -0.00001 0.00004 2.77707 R34 2.62016 0.00002 0.00004 0.00002 0.00006 2.62021 R35 2.04739 0.00001 -0.00000 0.00002 0.00002 2.04741 R36 2.61840 0.00004 -0.00006 0.00009 0.00003 2.61843 R37 2.04867 0.00001 -0.00001 0.00003 0.00003 2.04869 R38 2.04323 -0.00002 0.00004 -0.00008 -0.00004 2.04319 R39 2.04225 0.00000 -0.00001 0.00001 0.00000 2.04225 R40 2.65081 0.00005 -0.00003 0.00013 0.00010 2.65091 R41 2.64993 0.00005 -0.00001 0.00012 0.00011 2.65004 R42 2.04370 -0.00001 0.00002 -0.00004 -0.00002 2.04368 R43 2.61611 0.00002 -0.00006 0.00006 -0.00000 2.61610 R44 2.05025 -0.00003 0.00005 -0.00011 -0.00006 2.05019 R45 2.61789 -0.00002 0.00000 -0.00005 -0.00005 2.61784 R46 2.04878 -0.00001 -0.00000 -0.00004 -0.00005 2.04873 R47 2.65010 0.00003 0.00001 0.00007 0.00008 2.65017 R48 2.04985 -0.00001 0.00002 -0.00003 -0.00001 2.04984 R49 2.64789 0.00004 -0.00005 0.00010 0.00006 2.64795 R50 2.05010 -0.00001 0.00003 -0.00003 0.00000 2.05010 R51 2.69931 -0.00006 0.00005 -0.00017 -0.00012 2.69919 A1 1.56389 -0.00001 0.00006 -0.00010 -0.00004 1.56385 A2 1.86916 0.00001 -0.00021 0.00000 -0.00021 1.86895 A3 2.09749 0.00004 0.00021 0.00010 0.00031 2.09780 A4 1.91099 -0.00002 -0.00006 -0.00001 -0.00007 1.91092 A5 2.27390 -0.00002 -0.00009 -0.00006 -0.00016 2.27373 A6 1.95554 -0.00003 0.00008 -0.00015 -0.00006 1.95547 A7 1.79353 0.00001 0.00020 -0.00021 -0.00001 1.79352 A8 1.79170 -0.00009 0.00031 -0.00052 -0.00021 1.79149 A9 1.87379 -0.00002 -0.00001 -0.00022 -0.00023 1.87356 A10 1.90439 0.00006 -0.00012 0.00045 0.00033 1.90472 A11 1.93162 -0.00002 0.00012 -0.00001 0.00011 1.93174 A12 1.91995 -0.00005 0.00029 -0.00052 -0.00023 1.91972 A13 1.90866 0.00002 -0.00016 0.00009 -0.00007 1.90859 A14 1.92480 0.00000 -0.00012 0.00020 0.00008 1.92488 A15 1.94158 0.00003 -0.00015 0.00021 0.00006 1.94164 A16 1.96948 -0.00001 0.00009 -0.00020 -0.00010 1.96937 A17 1.85555 -0.00002 0.00009 -0.00017 -0.00008 1.85547 A18 1.92047 -0.00003 0.00017 -0.00022 -0.00005 1.92042 A19 1.90044 0.00000 -0.00006 0.00012 0.00007 1.90050 A20 1.87280 0.00002 -0.00015 0.00027 0.00012 1.87292 A21 1.94406 0.00008 0.00006 0.00027 0.00033 1.94438 A22 1.89327 -0.00002 0.00011 0.00002 0.00013 1.89340 A23 1.87769 -0.00003 -0.00015 -0.00014 -0.00029 1.87740 A24 1.89600 -0.00001 -0.00001 0.00009 0.00008 1.89608 A25 1.94606 -0.00002 -0.00007 -0.00009 -0.00015 1.94591 A26 1.90583 0.00001 0.00006 -0.00016 -0.00010 1.90574 A27 2.14659 0.00004 -0.00024 0.00027 0.00003 2.14662 A28 2.10656 -0.00002 0.00015 -0.00014 0.00001 2.10657 A29 2.03003 -0.00002 0.00009 -0.00013 -0.00004 2.02998 A30 1.92493 0.00003 -0.00012 0.00031 0.00019 1.92512 A31 1.93071 -0.00000 -0.00005 -0.00001 -0.00006 1.93065 A32 1.92016 -0.00002 0.00006 -0.00016 -0.00010 1.92005 A33 1.89961 -0.00001 0.00002 -0.00003 -0.00001 1.89960 A34 1.89649 -0.00001 0.00006 -0.00006 -0.00001 1.89648 A35 1.89121 0.00000 0.00004 -0.00006 -0.00002 1.89119 A36 1.98261 0.00001 -0.00004 0.00007 0.00003 1.98264 A37 2.10946 -0.00001 0.00009 -0.00009 0.00001 2.10947 A38 2.19082 -0.00000 -0.00005 0.00000 -0.00004 2.19078 A39 2.08240 0.00000 -0.00004 0.00006 0.00001 2.08242 A40 2.04300 -0.00003 0.00012 -0.00017 -0.00005 2.04295 A41 2.15779 0.00003 -0.00008 0.00011 0.00003 2.15782 A42 2.13391 0.00001 -0.00004 0.00007 0.00003 2.13394 A43 2.05644 0.00001 -0.00002 0.00010 0.00009 2.05652 A44 2.09281 -0.00002 0.00006 -0.00018 -0.00012 2.09269 A45 2.00092 -0.00000 -0.00001 0.00000 -0.00001 2.00091 A46 2.07717 0.00002 -0.00001 0.00010 0.00009 2.07726 A47 2.20509 -0.00002 0.00003 -0.00010 -0.00008 2.20501 A48 2.04864 -0.00000 0.00002 -0.00003 -0.00001 2.04864 A49 2.11053 0.00000 0.00003 0.00002 0.00004 2.11058 A50 2.12401 -0.00000 -0.00005 0.00001 -0.00004 2.12397 A51 2.06651 -0.00000 -0.00000 -0.00002 -0.00002 2.06649 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09516 0.00000 -0.00000 0.00002 0.00002 2.09517 A54 1.92670 0.00005 -0.00014 0.00030 0.00015 1.92685 A55 2.14427 -0.00005 0.00014 -0.00033 -0.00018 2.14408 A56 2.21219 0.00000 0.00000 0.00003 0.00003 2.21222 A57 1.92180 0.00004 -0.00009 0.00017 0.00008 1.92188 A58 2.10738 -0.00004 0.00008 -0.00021 -0.00013 2.10725 A59 2.25399 -0.00000 0.00001 0.00004 0.00005 2.25404 A60 2.06886 0.00001 -0.00005 0.00006 0.00001 2.06887 A61 2.08484 -0.00001 0.00004 -0.00005 -0.00001 2.08483 A62 2.12949 -0.00001 0.00001 -0.00001 0.00000 2.12949 A63 2.12482 -0.00002 0.00004 -0.00010 -0.00006 2.12476 A64 2.08535 0.00001 -0.00002 0.00007 0.00005 2.08540 A65 2.07301 0.00001 -0.00002 0.00003 0.00001 2.07302 A66 2.00182 0.00005 -0.00031 0.00044 0.00013 2.00196 A67 2.12302 -0.00003 0.00013 -0.00024 -0.00011 2.12291 A68 2.15833 -0.00002 0.00018 -0.00020 -0.00002 2.15830 A69 2.10938 -0.00001 0.00001 -0.00002 -0.00001 2.10937 A70 2.10109 0.00002 0.00002 0.00010 0.00012 2.10121 A71 2.07269 -0.00001 -0.00003 -0.00008 -0.00010 2.07259 A72 2.10997 0.00001 -0.00003 0.00007 0.00004 2.11001 A73 2.07364 0.00000 -0.00004 0.00006 0.00002 2.07366 A74 2.09957 -0.00001 0.00007 -0.00014 -0.00006 2.09951 A75 2.09096 -0.00003 0.00006 -0.00014 -0.00008 2.09088 A76 2.09906 0.00000 0.00002 -0.00005 -0.00003 2.09903 A77 2.09317 0.00003 -0.00009 0.00019 0.00011 2.09327 A78 2.09027 -0.00003 0.00008 -0.00019 -0.00010 2.09016 A79 2.10016 0.00001 -0.00002 0.00002 -0.00000 2.10015 A80 2.09276 0.00002 -0.00006 0.00017 0.00011 2.09287 A81 2.09277 0.00005 -0.00010 0.00024 0.00014 2.09291 A82 2.09463 -0.00003 0.00004 -0.00012 -0.00009 2.09454 A83 2.09579 -0.00001 0.00007 -0.00012 -0.00005 2.09574 A84 3.14112 0.00003 0.00068 -0.00038 0.00030 3.14142 A85 3.14113 0.00001 0.00001 0.00056 0.00057 3.14170 D1 0.00664 -0.00000 0.00002 -0.00005 -0.00003 0.00662 D2 3.12333 -0.00001 0.00020 -0.00036 -0.00016 3.12317 D3 -0.00449 0.00000 0.00006 0.00000 0.00006 -0.00443 D4 3.13245 0.00000 0.00038 0.00006 0.00044 3.13289 D5 -2.81111 0.00002 -0.00280 0.00073 -0.00207 -2.81318 D6 -0.73089 -0.00002 -0.00252 0.00023 -0.00230 -0.73318 D7 1.39015 0.00001 -0.00267 0.00077 -0.00191 1.38824 D8 3.10316 0.00002 0.00096 0.00076 0.00172 3.10488 D9 0.00038 0.00000 -0.00031 0.00019 -0.00012 0.00027 D10 -0.98520 -0.00002 0.00225 -0.00101 0.00123 -0.98397 D11 1.10071 0.00000 0.00234 -0.00073 0.00161 1.10232 D12 -3.12289 -0.00002 0.00239 -0.00098 0.00141 -3.12148 D13 2.10843 -0.00000 0.00381 -0.00030 0.00351 2.11193 D14 -2.08885 0.00002 0.00391 -0.00001 0.00389 -2.08496 D15 -0.02927 0.00000 0.00396 -0.00027 0.00369 -0.02558 D16 -0.00573 0.00001 0.00034 0.00011 0.00045 -0.00528 D17 -3.13931 -0.00000 0.00004 -0.00006 -0.00002 -3.13933 D18 -3.10333 -0.00001 -0.00111 -0.00054 -0.00165 -3.10498 D19 0.04627 -0.00002 -0.00140 -0.00072 -0.00212 0.04416 D20 -0.00678 0.00000 -0.00009 0.00008 -0.00002 -0.00680 D21 -3.12211 0.00000 -0.00029 0.00041 0.00012 -3.12199 D22 0.00326 0.00000 0.00014 -0.00008 0.00007 0.00332 D23 -3.13443 -0.00000 -0.00022 0.00002 -0.00020 -3.13463 D24 0.00512 -0.00001 0.00019 -0.00044 -0.00025 0.00487 D25 -3.14152 0.00000 0.00018 0.00007 0.00025 -3.14127 D26 0.00821 -0.00001 -0.00020 -0.00035 -0.00056 0.00765 D27 3.14140 -0.00000 0.00011 -0.00017 -0.00007 3.14133 D28 -0.00843 0.00001 0.00000 0.00050 0.00051 -0.00793 D29 3.13833 0.00000 0.00001 -0.00001 -0.00000 3.13832 D30 -0.92372 0.00002 -0.00089 0.00023 -0.00066 -0.92438 D31 1.24462 0.00000 -0.00072 -0.00005 -0.00076 1.24385 D32 -2.99024 0.00001 -0.00080 0.00007 -0.00073 -2.99097 D33 -2.99393 -0.00001 -0.00090 0.00011 -0.00079 -2.99472 D34 -0.82559 -0.00003 -0.00073 -0.00016 -0.00089 -0.82648 D35 1.22274 -0.00002 -0.00081 -0.00005 -0.00086 1.22188 D36 1.17287 0.00000 -0.00084 0.00013 -0.00070 1.17217 D37 -2.94198 -0.00002 -0.00066 -0.00014 -0.00080 -2.94278 D38 -0.89365 -0.00000 -0.00074 -0.00003 -0.00077 -0.89442 D39 1.16727 0.00002 0.00002 0.00027 0.00029 1.16756 D40 -0.91702 -0.00000 -0.00015 0.00003 -0.00012 -0.91714 D41 -3.01809 0.00001 -0.00017 0.00022 0.00004 -3.01805 D42 -3.06461 0.00000 0.00011 -0.00004 0.00007 -3.06454 D43 1.13429 -0.00002 -0.00006 -0.00028 -0.00034 1.13395 D44 -0.96678 -0.00000 -0.00008 -0.00009 -0.00018 -0.96696 D45 -0.95791 0.00000 0.00002 -0.00013 -0.00011 -0.95802 D46 -3.04220 -0.00002 -0.00014 -0.00038 -0.00052 -3.04272 D47 1.13992 -0.00000 -0.00017 -0.00019 -0.00036 1.13956 D48 -3.09486 -0.00002 0.00044 -0.00041 0.00003 -3.09483 D49 0.05084 -0.00002 0.00041 -0.00021 0.00020 0.05104 D50 1.12756 -0.00000 0.00047 -0.00018 0.00029 1.12785 D51 -2.00992 -0.00000 0.00044 0.00002 0.00046 -2.00947 D52 -0.98589 0.00004 0.00029 0.00028 0.00057 -0.98532 D53 2.15981 0.00004 0.00026 0.00048 0.00074 2.16055 D54 1.12635 0.00000 0.00048 -0.00020 0.00028 1.12664 D55 -0.97612 -0.00001 0.00057 -0.00036 0.00021 -0.97591 D56 -3.06503 0.00000 0.00051 -0.00018 0.00033 -3.06469 D57 -1.06945 0.00001 0.00035 0.00006 0.00041 -1.06903 D58 3.11127 0.00000 0.00043 -0.00010 0.00033 3.11160 D59 1.02236 0.00001 0.00038 0.00008 0.00046 1.02282 D60 -3.11753 -0.00000 0.00047 -0.00021 0.00026 -3.11727 D61 1.06319 -0.00001 0.00056 -0.00037 0.00018 1.06337 D62 -1.02572 -0.00000 0.00050 -0.00019 0.00031 -1.02541 D63 1.92240 -0.00001 -0.00171 0.00027 -0.00144 1.92096 D64 -1.24723 -0.00001 -0.00151 -0.00008 -0.00159 -1.24882 D65 -2.18091 0.00001 -0.00171 0.00023 -0.00148 -2.18238 D66 0.93265 0.00000 -0.00151 -0.00012 -0.00163 0.93102 D67 -0.11573 0.00001 -0.00177 0.00042 -0.00136 -0.11708 D68 2.99783 0.00000 -0.00157 0.00007 -0.00151 2.99632 D69 -0.00157 0.00000 -0.00017 0.00016 -0.00001 -0.00158 D70 3.14081 0.00000 -0.00015 0.00025 0.00010 3.14092 D71 3.13607 0.00000 -0.00014 -0.00003 -0.00017 3.13590 D72 -0.00472 0.00000 -0.00012 0.00006 -0.00006 -0.00478 D73 3.14149 -0.00000 0.00006 -0.00008 -0.00002 3.14147 D74 0.00829 -0.00000 0.00009 -0.00013 -0.00004 0.00824 D75 0.00375 0.00000 0.00002 0.00011 0.00013 0.00388 D76 -3.12946 0.00000 0.00006 0.00006 0.00011 -3.12935 D77 -3.13860 -0.00000 0.00012 -0.00004 0.00008 -3.13853 D78 0.00295 -0.00000 0.00005 0.00002 0.00007 0.00301 D79 0.00221 -0.00000 0.00010 -0.00013 -0.00004 0.00217 D80 -3.13942 -0.00000 0.00003 -0.00007 -0.00004 -3.13947 D81 -0.00040 -0.00000 0.00008 -0.00020 -0.00011 -0.00051 D82 -3.14085 0.00000 -0.00003 0.00005 0.00001 -3.14083 D83 3.13264 -0.00000 0.00005 -0.00014 -0.00009 3.13255 D84 -0.00781 0.00000 -0.00006 0.00010 0.00004 -0.00777 D85 0.00179 -0.00000 -0.00013 0.00004 -0.00008 0.00170 D86 -3.13465 -0.00000 -0.00048 -0.00002 -0.00050 -3.13515 D87 3.13914 -0.00000 0.00027 -0.00006 0.00021 3.13934 D88 0.00270 -0.00000 -0.00009 -0.00013 -0.00021 0.00249 D89 -3.04303 -0.00002 -0.00280 -0.00098 -0.00378 -3.04681 D90 0.09909 -0.00002 -0.00272 -0.00120 -0.00392 0.09517 D91 0.10297 -0.00002 -0.00321 -0.00087 -0.00408 0.09889 D92 -3.03809 -0.00002 -0.00313 -0.00109 -0.00422 -3.04231 D93 -3.14142 -0.00000 0.00008 -0.00016 -0.00008 -3.14150 D94 0.00149 0.00000 0.00002 0.00004 0.00006 0.00155 D95 0.00021 -0.00000 0.00015 -0.00022 -0.00007 0.00014 D96 -3.14006 -0.00000 0.00009 -0.00002 0.00007 -3.13999 D97 3.14057 0.00001 -0.00017 0.00032 0.00016 3.14072 D98 -0.00236 0.00000 -0.00010 0.00012 0.00001 -0.00234 D99 -0.00215 0.00000 -0.00005 0.00008 0.00003 -0.00212 D100 3.13811 -0.00000 0.00001 -0.00012 -0.00011 3.13800 D101 -3.13643 -0.00000 -0.00007 -0.00022 -0.00029 -3.13672 D102 0.01255 -0.00001 -0.00023 -0.00035 -0.00058 0.01197 D103 0.00463 -0.00000 -0.00015 -0.00000 -0.00016 0.00448 D104 -3.12957 -0.00000 -0.00031 -0.00013 -0.00044 -3.13002 D105 3.13746 0.00000 0.00003 0.00021 0.00024 3.13770 D106 -0.00219 0.00000 0.00001 0.00020 0.00021 -0.00199 D107 -0.00362 0.00000 0.00011 -0.00001 0.00010 -0.00351 D108 3.13991 0.00000 0.00009 -0.00002 0.00007 3.13999 D109 -0.00249 0.00000 0.00011 0.00001 0.00012 -0.00237 D110 -3.14049 -0.00000 -0.00001 -0.00002 -0.00004 -3.14053 D111 3.13184 0.00000 0.00026 0.00014 0.00040 3.13224 D112 -0.00617 0.00000 0.00014 0.00010 0.00024 -0.00592 D113 0.00047 0.00000 -0.00002 0.00001 -0.00001 0.00046 D114 -3.13978 -0.00000 -0.00003 -0.00001 -0.00004 -3.13983 D115 3.14009 0.00000 0.00000 0.00002 0.00002 3.14011 D116 -0.00016 -0.00000 -0.00001 -0.00000 -0.00001 -0.00017 D117 -0.00075 -0.00000 -0.00001 -0.00001 -0.00002 -0.00077 D118 -3.14092 -0.00000 -0.00009 0.00001 -0.00008 -3.14100 D119 3.13727 0.00000 0.00011 0.00003 0.00013 3.13741 D120 -0.00290 0.00000 0.00003 0.00004 0.00008 -0.00282 D121 0.00175 -0.00000 -0.00003 -0.00000 -0.00003 0.00172 D122 -3.14126 0.00000 0.00005 -0.00002 0.00002 -3.14124 D123 -3.14118 0.00000 -0.00002 0.00002 0.00000 -3.14118 D124 -0.00101 0.00000 0.00006 -0.00000 0.00006 -0.00095 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.022932 0.000006 NO RMS Displacement 0.003816 0.000004 NO Predicted change in Energy=-4.848526D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751239 -1.690166 2.573078 2 9 0 -3.565673 -1.120800 1.734832 3 9 0 -6.997045 -1.100693 -1.440839 4 8 0 -0.861601 0.283744 -1.252334 5 7 0 -2.132811 2.035681 0.726094 6 7 0 1.550173 -1.022107 0.234522 7 7 0 -1.830711 2.734692 -0.388121 8 7 0 -3.511840 3.734255 0.729512 9 7 0 8.650423 0.931623 -1.676702 10 6 0 -1.553459 -0.210412 -0.134348 11 6 0 -0.884700 -1.561383 0.266671 12 6 0 -1.432205 0.804170 1.025660 13 6 0 -3.028470 -0.454891 -0.474872 14 6 0 -0.802974 -2.515117 -0.926392 15 6 0 0.479187 -1.379729 0.875690 16 6 0 -3.962294 -0.894103 0.464155 17 6 0 -3.504736 -0.247091 -1.770773 18 6 0 2.650922 -0.965460 1.058813 19 6 0 -5.296913 -1.118314 0.171558 20 6 0 -4.835785 -0.458758 -2.115712 21 6 0 -3.136653 2.641988 1.376079 22 6 0 2.403225 -1.295868 2.368179 23 6 0 -5.710740 -0.891228 -1.132175 24 6 0 3.946675 -0.567119 0.491393 25 6 0 -2.687461 3.741511 -0.342684 26 6 0 5.125671 -0.597819 1.250919 27 6 0 4.014591 -0.143484 -0.843704 28 6 0 6.335788 -0.213040 0.699487 29 6 0 5.219816 0.242874 -1.406932 30 6 0 6.389590 0.211078 -0.636173 31 6 0 7.635871 0.608371 -1.209871 32 1 0 -1.526777 -2.006642 1.032887 33 1 0 -0.374848 1.035354 1.178452 34 1 0 -1.848977 0.405159 1.950378 35 1 0 -0.147285 -2.104044 -1.695393 36 1 0 -1.794016 -2.677828 -1.357662 37 1 0 -0.403984 -3.481092 -0.606400 38 1 0 -1.064207 1.236932 -1.316819 39 1 0 -2.797390 0.083212 -2.523089 40 1 0 -5.985204 -1.457883 0.936278 41 1 0 -5.193083 -0.294397 -3.125981 42 1 0 -3.549379 2.263866 2.301117 43 1 0 3.085867 -1.324407 3.205510 44 1 0 -2.708636 4.503351 -1.109968 45 1 0 5.105073 -0.931315 2.283098 46 1 0 3.104020 -0.120967 -1.431682 47 1 0 7.241779 -0.241491 1.295307 48 1 0 5.261542 0.570601 -2.440270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434249 0.000000 3 F 8.746136 4.675425 0.000000 4 O 4.596884 4.267072 6.292524 0.000000 5 N 5.060734 3.610265 6.180065 2.932480 0.000000 6 N 2.559969 5.332217 8.710220 3.119718 4.812076 7 N 5.917308 4.730945 6.519923 2.773660 1.349576 8 N 7.141213 4.958339 6.343011 4.780953 2.187896 9 N 9.345133 12.848501 15.780658 9.543502 11.102725 10 C 3.851163 2.893379 5.668522 1.404546 2.474054 11 C 2.830617 3.088240 6.363064 2.390063 3.835065 12 C 3.658366 2.959750 6.378053 2.405346 1.448174 13 C 5.010200 2.369560 4.135183 2.417715 2.906454 14 C 3.916939 4.081512 6.374305 2.818386 5.020851 15 C 1.746857 4.143195 7.831871 3.015517 4.302318 16 C 5.224812 1.350304 3.589066 3.734695 3.463994 17 C 6.250186 3.613356 3.610223 2.745310 3.650695 18 C 2.535151 6.255172 9.967438 4.386312 5.657000 19 C 6.532569 2.332600 2.343199 4.864692 4.501859 20 C 7.397023 4.108306 2.353419 4.134110 4.648027 21 C 5.942733 3.804121 6.070033 4.200683 1.340816 22 C 1.710705 6.004957 10.144544 5.124683 5.862703 23 C 7.491620 3.588000 1.339301 4.990906 4.982122 24 C 3.975608 7.634662 11.125791 5.184985 6.617387 25 C 7.058997 5.359981 6.574602 4.014646 2.088009 26 C 4.698614 8.720500 12.428140 6.549111 7.739271 27 C 4.971528 8.066250 11.069279 4.911899 6.708471 28 C 6.072843 9.996744 13.532677 7.473875 8.762113 29 C 6.288505 9.429480 12.290565 6.083519 7.862892 30 C 6.760549 10.320021 13.474800 7.277686 8.821353 31 C 8.184872 11.710503 14.734194 8.503777 10.060434 32 H 2.767978 2.331210 6.071564 3.303114 4.098997 33 H 3.262133 3.891005 7.434842 2.590477 2.072611 34 H 3.396949 2.306958 6.345908 3.353657 2.058649 35 H 4.381607 4.941516 6.927533 2.531418 5.190687 36 H 4.785866 3.889296 5.437442 3.106670 5.164687 37 H 3.827667 4.587877 7.059110 3.847159 5.932888 38 H 5.195675 4.596608 6.377965 0.976615 2.439961 39 H 6.458216 4.491079 4.495552 2.324287 3.848505 40 H 6.936334 2.570106 2.608082 5.837345 5.204815 41 H 8.352389 5.192196 2.596939 4.754633 5.443621 42 H 5.848389 3.431750 6.099909 4.875659 2.130594 43 H 2.446270 6.815228 11.104220 6.167741 6.683734 44 H 7.993448 6.360697 7.064364 4.608350 3.129232 45 H 4.428974 8.690128 12.663240 7.041083 7.975857 46 H 4.902659 7.450589 10.148471 3.990252 6.060655 47 H 6.771888 10.852068 14.524765 8.510647 9.663977 48 H 7.112493 9.910198 12.412293 6.243906 8.176110 6 7 8 9 10 6 N 0.000000 7 N 5.092308 0.000000 8 N 6.963618 2.252649 0.000000 9 N 7.608113 10.712874 12.710832 0.000000 10 C 3.229155 2.968991 4.487974 10.382788 0.000000 11 C 2.494084 4.447466 5.929576 10.045413 1.559864 12 C 3.585493 2.425798 3.605272 10.439271 1.545865 13 C 4.667863 3.408165 4.385560 11.822155 1.533422 14 C 3.018957 5.376475 7.009610 10.090079 2.549947 15 C 1.298460 4.884804 6.488645 8.867138 2.553259 16 C 5.518732 4.293969 4.657792 12.922738 2.574515 17 C 5.493083 3.688512 4.701340 12.212539 2.546903 18 C 1.376341 5.989139 7.757281 6.861193 4.435149 19 C 6.848051 5.212816 5.200502 14.217822 3.864106 20 C 6.827988 4.713084 5.237317 13.564795 3.842023 21 C 6.057647 2.196925 1.323579 12.295527 3.595008 22 C 2.314116 6.462880 7.935702 7.768543 4.805850 23 C 7.389576 5.362419 5.449416 14.486624 4.329221 24 C 2.452799 6.712205 8.613245 5.391855 5.547095 25 C 6.401778 1.322789 1.352501 11.756814 4.116681 26 C 3.741293 7.885640 9.677052 4.830531 6.832263 27 C 2.829825 6.531387 8.611565 4.831219 5.613452 28 C 4.875746 8.750070 10.609327 3.509140 7.933190 29 C 4.214360 7.546990 9.643441 3.509447 6.906677 30 C 5.069400 8.602530 10.597934 2.590993 7.970038 31 C 6.463781 9.737181 11.738988 1.162642 9.288215 32 H 3.327809 4.959021 6.081975 10.933923 2.142333 33 H 2.971507 2.731563 4.162492 9.466688 2.159746 34 H 4.066382 3.300854 3.916441 11.120713 2.193705 35 H 2.788641 5.287367 7.161434 9.306734 2.828432 36 H 4.057100 5.498794 6.958594 11.055145 2.764508 37 H 3.251535 6.381157 7.968982 10.129160 3.498781 38 H 3.787466 1.921794 4.051543 9.726086 1.931945 39 H 5.265686 3.538772 4.941657 11.510369 2.709181 40 H 7.580519 6.049093 5.754874 15.057854 4.726816 41 H 7.569283 5.289310 5.824211 13.973052 4.712089 42 H 6.408889 3.226066 2.152533 12.900895 4.004653 43 H 3.358052 7.318689 8.674697 7.738859 5.824000 44 H 7.104632 2.102373 2.149496 11.920849 4.950337 45 H 4.103928 8.287347 9.921309 5.632056 7.120379 46 H 2.450047 5.796153 7.956326 5.650713 4.835616 47 H 5.842004 9.695446 11.478981 3.491892 8.910729 48 H 4.844120 7.693807 9.850303 3.492547 7.236815 11 12 13 14 15 11 C 0.000000 12 C 2.543947 0.000000 13 C 2.523878 2.526835 0.000000 14 C 1.529604 3.901809 3.066144 0.000000 15 C 1.504689 2.906085 3.870788 2.486070 0.000000 16 C 3.155289 3.098511 1.395244 3.813477 4.486864 17 C 3.569752 3.636011 1.396198 3.627180 4.915107 18 C 3.671953 4.450238 5.904944 4.274562 2.218465 19 C 4.435424 4.400160 2.450273 4.832395 5.824729 20 C 4.743691 4.800788 2.441057 4.680455 6.168112 21 C 4.895958 2.530912 3.609485 6.110906 5.431289 22 C 3.911174 4.574170 6.188173 4.756099 2.436488 23 C 5.069176 5.082961 2.795892 5.173541 6.525745 24 C 4.937736 5.576578 7.042649 5.325785 3.582107 25 C 5.633999 3.475055 4.212309 6.560290 6.143224 26 C 6.166178 6.709847 8.335994 6.600420 4.726731 27 C 5.219810 5.836108 7.059584 5.370328 4.121128 28 C 7.358043 7.841098 9.440706 7.674957 5.974276 29 C 6.581899 7.105064 8.330056 6.641644 5.506066 30 C 7.541355 8.018349 9.442955 7.697360 6.304702 31 C 8.915612 9.341624 10.742389 9.002814 7.714936 32 H 1.094352 2.812412 2.633695 2.149700 2.107516 33 H 2.798988 1.093066 3.463527 4.149640 2.579471 34 H 2.762605 1.089960 2.830676 4.230596 3.124281 35 H 2.165168 4.184836 3.537033 1.090995 2.743641 36 H 2.170660 4.235026 2.691588 1.092992 3.440984 37 H 2.163012 4.699396 4.007882 1.093021 2.718879 38 H 3.220284 2.410376 2.725705 3.781343 3.746475 39 H 3.761095 3.870030 2.130292 3.643960 4.942454 40 H 5.145312 5.084749 3.426312 5.607387 6.465148 41 H 5.628277 5.708518 3.426322 5.389141 7.026092 42 H 5.086454 2.870528 3.920345 6.387350 5.615779 43 H 4.945537 5.449363 7.189324 5.797714 3.496556 44 H 6.480963 4.458040 5.008972 7.274899 6.979663 45 H 6.351405 6.879612 8.601622 6.907553 4.855995 46 H 4.568269 5.241350 6.215660 4.609976 3.714592 47 H 8.296979 8.740944 10.423871 8.650051 6.870539 48 H 7.046216 7.541450 8.581300 6.970785 6.137613 16 17 18 19 20 16 C 0.000000 17 C 2.371262 0.000000 18 C 6.640281 6.812836 0.000000 19 C 1.384591 2.782728 7.998667 0.000000 20 C 2.758301 1.391214 8.147708 2.424719 0.000000 21 C 3.743959 4.287767 6.827179 4.500829 4.969334 22 C 6.656316 7.289366 1.372939 8.009294 8.556243 23 C 2.367560 2.385199 8.644266 1.386557 1.385613 24 C 7.915772 7.793801 1.469564 9.265529 9.161896 25 C 4.874947 4.314664 7.253834 5.539999 5.039959 26 C 9.126767 9.150822 2.509272 10.491243 10.515899 27 C 8.118166 7.576970 2.480889 9.417280 8.946874 28 C 10.323261 10.145898 3.778027 11.679810 11.523444 29 C 9.439535 8.745870 3.760210 10.721289 10.104937 30 C 10.468699 9.969701 4.270230 11.789575 11.342256 31 C 11.814280 11.187473 5.698560 13.120469 12.549961 32 H 2.737324 3.856015 4.305567 3.967989 4.822774 33 H 4.135552 4.487627 3.629443 5.466154 5.743156 34 H 2.891894 4.124795 4.787752 4.168145 5.118639 35 H 4.547735 3.837503 4.088030 5.565594 4.986548 36 H 3.346956 3.000950 5.341258 4.128060 3.840738 37 H 4.527711 4.629167 4.293459 5.488961 5.572557 38 H 4.013986 2.892159 4.929132 5.067371 4.211697 39 H 3.351980 1.084167 6.604078 3.866833 2.148194 40 H 2.152421 3.866117 8.651021 1.083443 3.410874 41 H 3.842338 2.165489 8.915786 3.400497 1.084121 42 H 3.676642 4.784056 7.100394 4.362114 5.345643 43 H 7.574745 8.328268 2.219533 8.917305 9.582135 44 H 5.760385 4.861804 7.958415 6.320175 5.491703 45 H 9.248085 9.541009 2.742790 10.615784 10.880878 46 H 7.356951 6.618652 2.668527 8.610503 7.976371 47 H 11.253797 11.175351 4.653603 12.619446 12.551884 48 H 9.780602 8.829749 4.628002 11.007045 10.154847 21 22 23 24 25 21 C 0.000000 22 C 6.868859 0.000000 23 C 5.039928 8.846052 0.000000 24 C 7.826531 2.536856 9.798300 0.000000 25 C 2.089227 7.657614 5.588004 7.954354 0.000000 26 C 8.875698 3.024442 11.099235 1.402802 9.078237 27 C 7.989155 3.773682 9.758299 1.402342 7.762842 28 C 9.916456 4.407051 12.203842 2.424156 9.906746 29 C 9.128607 4.955034 10.992667 2.424997 8.711952 30 C 10.035328 5.214223 12.160555 2.800863 9.743868 31 C 11.263660 6.618848 13.430818 4.229213 10.823113 32 H 4.931455 4.211071 4.841197 5.685431 6.023342 33 H 3.201234 3.816770 6.125558 4.659993 3.871088 34 H 2.644113 4.598833 5.108421 6.055043 4.134300 35 H 6.394926 4.865271 5.721902 4.889241 6.515584 36 H 6.129964 5.780012 4.310859 6.389807 6.560209 37 H 6.992125 4.637213 5.928363 5.350198 7.579565 38 H 3.677080 5.658389 5.114043 5.624337 3.139556 39 H 4.676104 7.271365 3.372207 7.415689 4.260212 40 H 5.011647 8.511306 2.162158 9.981664 6.288446 41 H 5.754980 9.428288 2.144630 9.833359 5.505764 42 H 1.081210 6.936115 5.139416 8.214646 3.148972 43 H 7.602557 1.080712 9.817507 2.946338 8.460764 44 H 3.135012 8.477002 6.173703 8.518638 1.081468 45 H 9.028689 2.727658 11.342288 2.164424 9.457993 46 H 7.379936 4.038619 8.853418 2.146471 7.045986 47 H 10.771854 5.066988 13.194035 3.407348 10.822991 48 H 9.454356 5.897021 11.146256 3.408508 8.811424 26 27 28 29 30 26 C 0.000000 27 C 2.414200 0.000000 28 C 1.384383 2.788231 0.000000 29 C 2.789229 1.385303 2.426984 0.000000 30 C 2.411001 2.410271 1.402412 1.401232 0.000000 31 C 3.716381 3.716589 2.451648 2.451478 1.428351 32 H 6.803483 6.140009 8.071437 7.518614 8.388857 33 H 5.738311 4.974530 6.842553 6.213896 7.051945 34 H 7.081025 6.518384 8.302847 7.827240 8.637239 35 H 6.225233 4.678716 7.165304 5.864896 7.015161 36 H 7.682005 6.358221 8.740752 7.597813 8.708487 37 H 6.506917 5.542539 7.603290 6.792341 7.732118 38 H 6.947962 5.284276 7.805628 6.362799 7.554783 39 H 8.802376 7.019602 9.689566 8.096103 9.379627 40 H 11.148553 10.241674 12.385982 11.573058 12.585451 41 H 11.212760 9.487509 12.147250 10.567509 11.858034 42 H 9.195034 8.538084 10.315852 9.733079 10.565261 43 H 2.917045 4.318940 4.251738 5.318338 5.294415 44 H 9.642203 8.177149 10.359540 9.005565 10.071038 45 H 1.084914 3.403927 2.130353 3.874043 3.387801 46 H 3.392758 1.084142 3.872297 2.146994 3.396772 47 H 2.146358 3.872946 1.084726 3.409551 2.159088 48 H 3.874086 2.147982 3.409717 1.084866 2.157896 31 32 33 34 35 31 C 0.000000 32 H 9.788891 0.000000 33 H 8.370067 3.256051 0.000000 34 H 9.999540 2.600459 1.779345 0.000000 35 H 8.256540 3.058757 4.262228 4.741677 0.000000 36 H 9.987178 2.497324 4.715255 4.522274 1.776236 37 H 9.040307 2.474253 4.856421 4.871146 1.774277 38 H 8.723410 4.031856 2.596580 3.461544 3.485138 39 H 10.528688 4.315890 4.525118 4.584217 3.534434 40 H 13.943065 4.493110 6.144182 4.648408 6.436188 41 H 13.002636 5.802565 6.596345 6.118974 5.548106 42 H 11.839659 4.892501 3.584308 2.543458 6.828248 43 H 6.628254 5.144144 4.653384 5.377679 5.922833 44 H 11.053944 6.954756 4.765547 5.186512 7.110620 45 H 4.580001 6.833798 5.926007 7.089124 6.692604 46 H 4.595521 5.574419 4.500268 6.020575 3.817476 47 H 2.674601 8.948307 7.723794 9.137238 8.186065 48 H 2.674463 8.048992 6.714167 8.358507 6.079801 36 37 38 39 40 36 H 0.000000 37 H 1.772517 0.000000 38 H 3.982416 4.816673 0.000000 39 H 3.160430 4.701739 2.406259 0.000000 40 H 4.931174 6.133779 6.046047 4.950187 0.000000 41 H 4.512355 6.280030 4.760846 2.499082 4.299198 42 H 6.394396 7.166010 4.507786 5.347308 4.652681 43 H 6.816711 5.600090 6.650942 8.331323 9.351554 44 H 7.243426 8.325643 3.662844 4.641381 7.103473 45 H 7.993927 6.723114 7.464631 9.304710 11.184160 46 H 5.525738 4.927232 4.385339 6.004956 9.487285 47 H 9.727259 8.518755 8.831667 10.745720 13.287648 48 H 7.842527 7.202602 6.459198 8.074081 11.916590 41 42 43 44 45 41 H 0.000000 42 H 6.220921 0.000000 43 H 10.473285 7.597376 0.000000 44 H 5.766730 4.166251 9.282369 0.000000 45 H 11.649713 9.225457 2.254453 10.104580 0.000000 46 H 8.470103 7.993056 4.790840 7.434702 4.296565 47 H 13.197590 11.123739 4.700339 11.283157 2.452978 48 H 10.512735 10.147918 6.340303 8.986655 4.958875 46 47 48 46 H 0.000000 47 H 4.957020 0.000000 48 H 2.480003 4.305272 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759046 0.0624471 0.0596303 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.8127603830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000039 0.000009 -0.000135 Rot= 1.000000 -0.000035 -0.000003 0.000021 Ang= -0.00 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 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1271 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2882 1201. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091479 A.U. after 8 cycles NFock= 8 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 0.000041989 -0.000018642 0.000063541 2 9 -0.000002866 -0.000003559 0.000016163 3 9 0.000011047 0.000004606 -0.000002586 4 8 -0.000083176 0.000054760 0.000018845 5 7 0.000011297 -0.000023543 -0.000039207 6 7 -0.000039192 0.000001686 -0.000010505 7 7 0.000016425 0.000000435 0.000014891 8 7 -0.000004638 0.000033208 0.000056486 9 7 0.000027676 0.000026601 -0.000015118 10 6 0.000003204 0.000041461 -0.000042083 11 6 0.000009519 -0.000017603 0.000032563 12 6 -0.000010253 -0.000003419 0.000011620 13 6 0.000013608 -0.000011882 0.000088741 14 6 0.000002555 0.000011784 0.000015060 15 6 0.000004393 0.000010228 -0.000088294 16 6 0.000019828 0.000019464 -0.000064969 17 6 -0.000026032 0.000003470 -0.000026322 18 6 0.000055763 0.000004439 0.000025404 19 6 -0.000011855 -0.000005193 -0.000005996 20 6 0.000042853 0.000018852 -0.000011391 21 6 -0.000030492 0.000000374 0.000026048 22 6 -0.000033362 -0.000009592 -0.000029882 23 6 -0.000033233 -0.000016283 0.000031551 24 6 -0.000026305 -0.000003407 -0.000006259 25 6 0.000016629 -0.000042939 -0.000053976 26 6 -0.000020638 -0.000007666 0.000014755 27 6 0.000009574 -0.000015034 0.000015338 28 6 0.000043210 0.000011046 -0.000015567 29 6 -0.000005724 0.000012970 -0.000029062 30 6 -0.000004929 0.000008816 0.000013147 31 6 -0.000031048 -0.000039663 0.000016993 32 1 -0.000007426 0.000005706 -0.000011493 33 1 -0.000004864 0.000005701 -0.000004423 34 1 0.000010293 -0.000008113 -0.000002865 35 1 0.000002296 -0.000001347 -0.000008581 36 1 0.000002276 -0.000002582 -0.000003206 37 1 0.000002918 0.000000518 -0.000002658 38 1 0.000042378 -0.000032867 0.000019016 39 1 -0.000007764 0.000001827 -0.000004449 40 1 0.000002288 0.000000465 0.000000134 41 1 -0.000002270 0.000003163 0.000001901 42 1 0.000005485 -0.000021808 -0.000003638 43 1 -0.000007199 -0.000009323 0.000001396 44 1 -0.000000394 0.000003218 0.000007665 45 1 0.000005750 0.000007901 -0.000010780 46 1 -0.000002558 0.000002706 -0.000001267 47 1 -0.000007177 -0.000001654 -0.000004997 48 1 0.000000141 0.000000712 0.000008318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088741 RMS 0.000024457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076093 RMS 0.000013910 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= -4.21D-07 DEPred=-4.85D-07 R= 8.68D-01 Trust test= 8.68D-01 RLast= 1.27D-02 DXMaxT set to 2.52D-01 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00159 0.00364 0.00439 0.00687 0.00763 Eigenvalues --- 0.00996 0.01145 0.01274 0.01504 0.01654 Eigenvalues --- 0.01705 0.01740 0.01796 0.01962 0.02028 Eigenvalues --- 0.02073 0.02084 0.02138 0.02144 0.02170 Eigenvalues --- 0.02180 0.02181 0.02182 0.02194 0.02212 Eigenvalues --- 0.02218 0.02236 0.02243 0.02269 0.02272 Eigenvalues --- 0.02282 0.02393 0.02508 0.02529 0.02657 Eigenvalues --- 0.02879 0.02933 0.03880 0.04859 0.04911 Eigenvalues --- 0.05389 0.05617 0.05692 0.05791 0.05862 Eigenvalues --- 0.06736 0.07778 0.08406 0.09346 0.12793 Eigenvalues --- 0.14656 0.15956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16005 Eigenvalues --- 0.16011 0.16028 0.16074 0.16401 0.16989 Eigenvalues --- 0.17644 0.18923 0.19669 0.21983 0.22312 Eigenvalues --- 0.22627 0.23159 0.23378 0.23636 0.24104 Eigenvalues --- 0.24293 0.24707 0.24814 0.24930 0.24999 Eigenvalues --- 0.25001 0.25145 0.25416 0.25752 0.25974 Eigenvalues --- 0.26747 0.27781 0.29042 0.29502 0.30397 Eigenvalues --- 0.31804 0.33013 0.33336 0.33955 0.34434 Eigenvalues --- 0.34445 0.34494 0.34583 0.34780 0.35047 Eigenvalues --- 0.35348 0.35403 0.35414 0.35475 0.35486 Eigenvalues --- 0.35534 0.35618 0.35837 0.35874 0.36012 Eigenvalues --- 0.36178 0.41134 0.41564 0.41679 0.42405 Eigenvalues --- 0.42947 0.43109 0.45108 0.45604 0.46332 Eigenvalues --- 0.46745 0.46867 0.47576 0.47620 0.47685 Eigenvalues --- 0.48164 0.48408 0.49073 0.49642 0.52303 Eigenvalues --- 0.53226 0.54041 0.55623 0.56965 0.60659 Eigenvalues --- 0.62979 0.65297 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-3.98725995D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10889 0.36746 -0.35167 -0.24719 0.02863 RFO-DIIS coefs: 0.02220 0.03049 0.00966 0.01157 0.01995 Iteration 1 RMS(Cart)= 0.00156972 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30108 0.00006 0.00012 0.00011 0.00022 3.30130 R2 3.23276 -0.00003 0.00001 -0.00008 -0.00007 3.23269 R3 2.55170 0.00001 0.00004 -0.00000 0.00004 2.55174 R4 2.53091 -0.00001 -0.00007 0.00002 -0.00005 2.53086 R5 2.65421 -0.00004 -0.00009 0.00000 -0.00008 2.65413 R6 1.84553 -0.00004 0.00001 -0.00006 -0.00004 1.84549 R7 2.55033 -0.00001 -0.00007 0.00002 -0.00005 2.55028 R8 2.73665 -0.00004 -0.00003 -0.00002 -0.00005 2.73660 R9 2.53378 0.00001 0.00008 -0.00004 0.00005 2.53382 R10 2.45373 -0.00001 -0.00002 -0.00000 -0.00002 2.45371 R11 2.60091 0.00004 0.00004 0.00004 0.00008 2.60099 R12 2.49971 -0.00001 0.00000 -0.00002 -0.00001 2.49969 R13 2.50120 0.00001 -0.00007 0.00008 0.00001 2.50121 R14 2.55586 0.00005 0.00003 0.00005 0.00008 2.55594 R15 2.19708 0.00004 0.00002 0.00002 0.00003 2.19711 R16 2.94772 0.00003 0.00014 -0.00000 0.00013 2.94785 R17 2.92126 -0.00005 0.00006 -0.00013 -0.00007 2.92119 R18 2.89775 -0.00001 0.00017 -0.00018 -0.00001 2.89774 R19 2.89053 -0.00001 0.00004 -0.00007 -0.00003 2.89050 R20 2.84345 -0.00000 -0.00000 -0.00001 -0.00001 2.84344 R21 2.06803 -0.00000 -0.00007 0.00005 -0.00002 2.06800 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00001 2.06559 R23 2.05973 -0.00001 -0.00004 0.00002 -0.00003 2.05970 R24 2.63663 -0.00003 0.00005 -0.00012 -0.00007 2.63656 R25 2.63843 0.00003 0.00007 0.00001 0.00008 2.63851 R26 2.06168 0.00000 0.00001 0.00000 0.00001 2.06170 R27 2.06546 -0.00000 -0.00003 0.00001 -0.00002 2.06544 R28 2.06551 0.00000 -0.00002 0.00002 -0.00000 2.06551 R29 2.61650 0.00001 -0.00005 0.00004 -0.00000 2.61650 R30 2.62901 -0.00002 -0.00003 -0.00003 -0.00005 2.62896 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59448 -0.00001 -0.00002 -0.00000 -0.00002 2.59446 R33 2.77707 -0.00001 0.00004 -0.00005 -0.00001 2.77706 R34 2.62021 -0.00001 0.00005 -0.00004 0.00001 2.62022 R35 2.04741 -0.00000 0.00002 -0.00002 0.00000 2.04741 R36 2.61843 0.00002 0.00002 0.00003 0.00005 2.61848 R37 2.04869 -0.00000 0.00003 -0.00002 0.00001 2.04870 R38 2.04319 -0.00000 -0.00002 0.00001 -0.00001 2.04318 R39 2.04225 -0.00000 0.00001 -0.00002 -0.00000 2.04225 R40 2.65091 0.00001 0.00004 -0.00000 0.00004 2.65095 R41 2.65004 -0.00001 0.00012 -0.00009 0.00002 2.65006 R42 2.04368 0.00000 -0.00002 0.00002 -0.00000 2.04368 R43 2.61610 0.00003 -0.00003 0.00007 0.00004 2.61614 R44 2.05019 -0.00001 -0.00002 -0.00002 -0.00004 2.05015 R45 2.61784 0.00000 -0.00006 0.00004 -0.00001 2.61783 R46 2.04873 0.00000 -0.00004 0.00003 -0.00001 2.04872 R47 2.65017 -0.00001 0.00008 -0.00007 0.00000 2.65018 R48 2.04984 -0.00001 0.00001 -0.00002 -0.00002 2.04982 R49 2.64795 0.00001 0.00004 -0.00001 0.00003 2.64797 R50 2.05010 -0.00001 0.00002 -0.00004 -0.00002 2.05008 R51 2.69919 -0.00001 -0.00007 0.00002 -0.00005 2.69914 A1 1.56385 -0.00001 -0.00003 -0.00002 -0.00005 1.56380 A2 1.86895 0.00002 -0.00018 0.00025 0.00007 1.86902 A3 2.09780 -0.00003 0.00001 0.00002 0.00003 2.09783 A4 1.91092 0.00002 0.00007 -0.00005 0.00001 1.91093 A5 2.27373 0.00000 -0.00005 0.00003 -0.00002 2.27371 A6 1.95547 -0.00000 0.00001 -0.00000 0.00000 1.95548 A7 1.79352 -0.00001 -0.00015 0.00016 0.00000 1.79352 A8 1.79149 -0.00001 -0.00014 0.00010 -0.00004 1.79145 A9 1.87356 0.00002 -0.00016 0.00024 0.00008 1.87364 A10 1.90472 -0.00001 -0.00008 0.00011 0.00003 1.90474 A11 1.93174 -0.00001 0.00003 -0.00005 -0.00002 1.93172 A12 1.91972 -0.00000 -0.00002 -0.00007 -0.00009 1.91963 A13 1.90859 0.00000 0.00009 -0.00010 -0.00001 1.90858 A14 1.92488 0.00000 0.00013 -0.00013 0.00001 1.92488 A15 1.94164 0.00002 0.00000 0.00006 0.00006 1.94170 A16 1.96937 0.00001 -0.00007 0.00008 0.00002 1.96939 A17 1.85547 -0.00001 -0.00004 -0.00004 -0.00009 1.85538 A18 1.92042 -0.00003 -0.00003 -0.00011 -0.00014 1.92028 A19 1.90050 0.00000 0.00011 -0.00008 0.00002 1.90053 A20 1.87292 0.00001 0.00004 0.00009 0.00013 1.87305 A21 1.94438 -0.00008 0.00001 -0.00015 -0.00014 1.94425 A22 1.89340 0.00001 0.00002 -0.00002 -0.00000 1.89340 A23 1.87740 0.00004 -0.00007 0.00014 0.00008 1.87747 A24 1.89608 0.00002 0.00002 -0.00001 0.00001 1.89609 A25 1.94591 0.00002 0.00000 0.00002 0.00002 1.94593 A26 1.90574 -0.00001 0.00001 0.00002 0.00003 1.90577 A27 2.14662 0.00004 0.00013 0.00001 0.00014 2.14676 A28 2.10657 -0.00002 -0.00007 -0.00001 -0.00008 2.10649 A29 2.02998 -0.00002 -0.00006 0.00000 -0.00006 2.02992 A30 1.92512 0.00001 0.00005 0.00001 0.00006 1.92518 A31 1.93065 0.00001 -0.00003 0.00005 0.00002 1.93067 A32 1.92005 -0.00001 -0.00004 -0.00003 -0.00006 1.91999 A33 1.89960 -0.00000 0.00001 0.00000 0.00001 1.89961 A34 1.89648 -0.00000 0.00002 -0.00003 -0.00002 1.89647 A35 1.89119 -0.00000 -0.00001 -0.00000 -0.00001 1.89118 A36 1.98264 -0.00001 -0.00000 -0.00001 -0.00002 1.98262 A37 2.10947 -0.00000 0.00005 -0.00004 0.00000 2.10947 A38 2.19078 0.00001 -0.00004 0.00005 0.00001 2.19078 A39 2.08242 0.00000 0.00007 -0.00007 0.00000 2.08242 A40 2.04295 -0.00002 -0.00011 0.00004 -0.00006 2.04288 A41 2.15782 0.00002 0.00003 0.00003 0.00006 2.15788 A42 2.13394 0.00001 0.00004 -0.00001 0.00003 2.13397 A43 2.05652 0.00001 -0.00004 0.00006 0.00002 2.05655 A44 2.09269 -0.00001 0.00000 -0.00005 -0.00005 2.09264 A45 2.00091 -0.00001 -0.00001 -0.00002 -0.00003 2.00088 A46 2.07726 -0.00000 0.00007 -0.00006 0.00000 2.07726 A47 2.20501 0.00001 -0.00006 0.00009 0.00003 2.20504 A48 2.04864 0.00000 0.00001 -0.00001 0.00000 2.04864 A49 2.11058 -0.00000 0.00003 -0.00002 0.00001 2.11059 A50 2.12397 0.00000 -0.00005 0.00003 -0.00002 2.12395 A51 2.06649 0.00000 0.00001 0.00001 0.00002 2.06651 A52 2.12152 0.00000 0.00003 -0.00001 0.00001 2.12154 A53 2.09517 -0.00000 -0.00004 0.00000 -0.00003 2.09514 A54 1.92685 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0.00025 -0.00032 -0.00007 -3.11734 D61 1.06337 -0.00000 0.00023 -0.00036 -0.00013 1.06324 D62 -1.02541 -0.00000 0.00028 -0.00037 -0.00009 -1.02550 D63 1.92096 0.00000 -0.00037 0.00032 -0.00004 1.92092 D64 -1.24882 -0.00000 -0.00037 0.00008 -0.00029 -1.24911 D65 -2.18238 0.00001 -0.00043 0.00038 -0.00005 -2.18244 D66 0.93102 0.00001 -0.00044 0.00014 -0.00030 0.93072 D67 -0.11708 0.00000 -0.00030 0.00027 -0.00003 -0.11711 D68 2.99632 -0.00000 -0.00030 0.00003 -0.00027 2.99605 D69 -0.00158 0.00000 0.00002 0.00012 0.00014 -0.00145 D70 3.14092 0.00000 -0.00005 0.00023 0.00017 3.14109 D71 3.13590 0.00000 0.00012 -0.00014 -0.00001 3.13589 D72 -0.00478 0.00000 0.00006 -0.00003 0.00002 -0.00476 D73 3.14147 -0.00000 0.00006 -0.00018 -0.00012 3.14135 D74 0.00824 -0.00000 0.00004 -0.00015 -0.00010 0.00814 D75 0.00388 -0.00000 -0.00005 0.00007 0.00002 0.00391 D76 -3.12935 0.00000 -0.00006 0.00011 0.00004 -3.12931 D77 -3.13853 -0.00000 -0.00010 0.00010 0.00000 -3.13853 D78 0.00301 -0.00000 -0.00007 0.00010 0.00003 0.00304 D79 0.00217 -0.00000 -0.00003 -0.00000 -0.00003 0.00214 D80 -3.13947 0.00000 -0.00001 -0.00000 -0.00001 -3.13948 D81 -0.00051 -0.00000 0.00001 -0.00008 -0.00006 -0.00057 D82 -3.14083 0.00000 0.00004 -0.00002 0.00002 -3.14082 D83 3.13255 -0.00000 0.00003 -0.00011 -0.00008 3.13247 D84 -0.00777 -0.00000 0.00005 -0.00005 -0.00000 -0.00777 D85 0.00170 0.00000 0.00016 -0.00014 0.00002 0.00172 D86 -3.13515 -0.00000 -0.00011 -0.00013 -0.00024 -3.13540 D87 3.13934 0.00000 0.00011 0.00003 0.00014 3.13949 D88 0.00249 -0.00000 -0.00016 0.00004 -0.00012 0.00237 D89 -3.04681 -0.00001 -0.00127 -0.00061 -0.00189 -3.04870 D90 0.09517 -0.00001 -0.00129 -0.00067 -0.00196 0.09321 D91 0.09889 -0.00001 -0.00122 -0.00079 -0.00202 0.09687 D92 -3.04231 -0.00001 -0.00124 -0.00085 -0.00209 -3.04440 D93 -3.14150 0.00000 -0.00004 0.00002 -0.00002 -3.14153 D94 0.00155 -0.00000 -0.00001 0.00000 -0.00001 0.00154 D95 0.00014 -0.00000 -0.00007 0.00002 -0.00005 0.00009 D96 -3.13999 -0.00000 -0.00003 -0.00000 -0.00003 -3.14002 D97 3.14072 0.00000 0.00005 0.00002 0.00007 3.14079 D98 -0.00234 0.00000 0.00002 0.00004 0.00005 -0.00229 D99 -0.00212 -0.00000 0.00003 -0.00004 -0.00001 -0.00213 D100 3.13800 0.00000 -0.00001 -0.00002 -0.00002 3.13797 D101 -3.13672 -0.00000 -0.00008 -0.00008 -0.00016 -3.13688 D102 0.01197 -0.00000 -0.00018 -0.00014 -0.00031 0.01165 D103 0.00448 -0.00000 -0.00006 -0.00002 -0.00008 0.00439 D104 -3.13002 -0.00000 -0.00016 -0.00008 -0.00024 -3.13026 D105 3.13770 0.00000 0.00007 0.00006 0.00013 3.13783 D106 -0.00199 0.00000 0.00005 0.00007 0.00011 -0.00187 D107 -0.00351 0.00000 0.00005 0.00000 0.00005 -0.00346 D108 3.13999 0.00000 0.00003 0.00001 0.00004 3.14003 D109 -0.00237 0.00000 0.00004 -0.00000 0.00004 -0.00233 D110 -3.14053 0.00000 -0.00001 0.00000 -0.00001 -3.14054 D111 3.13224 0.00000 0.00014 0.00006 0.00019 3.13243 D112 -0.00592 0.00000 0.00008 0.00006 0.00014 -0.00578 D113 0.00046 0.00000 -0.00001 0.00003 0.00002 0.00048 D114 -3.13983 -0.00000 -0.00002 -0.00002 -0.00003 -3.13986 D115 3.14011 0.00000 0.00001 0.00003 0.00004 3.14015 D116 -0.00017 -0.00000 0.00001 -0.00002 -0.00002 -0.00019 D117 -0.00077 0.00000 -0.00000 0.00004 0.00004 -0.00073 D118 -3.14100 0.00000 -0.00003 0.00007 0.00003 -3.14096 D119 3.13741 0.00000 0.00005 0.00004 0.00008 3.13749 D120 -0.00282 0.00000 0.00002 0.00006 0.00008 -0.00274 D121 0.00172 -0.00000 -0.00001 -0.00006 -0.00007 0.00165 D122 -3.14124 -0.00000 0.00002 -0.00008 -0.00006 -3.14130 D123 -3.14118 -0.00000 -0.00001 -0.00001 -0.00001 -3.14119 D124 -0.00095 -0.00000 0.00002 -0.00003 -0.00001 -0.00096 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000014 0.000001 NO Maximum Displacement 0.009287 0.000006 NO RMS Displacement 0.001570 0.000004 NO Predicted change in Energy=-1.817459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751624 -1.689774 2.573377 2 9 0 -3.566762 -1.120766 1.734357 3 9 0 -6.996246 -1.101379 -1.443333 4 8 0 -0.861438 0.284877 -1.251256 5 7 0 -2.133810 2.035574 0.727236 6 7 0 1.550246 -1.021865 0.234584 7 7 0 -1.831725 2.734837 -0.386793 8 7 0 -3.512364 3.734570 0.731510 9 7 0 8.650378 0.930512 -1.678190 10 6 0 -1.553570 -0.209891 -0.133765 11 6 0 -0.884660 -1.560917 0.267090 12 6 0 -1.433006 0.804185 1.026707 13 6 0 -3.028386 -0.454579 -0.474965 14 6 0 -0.802872 -2.514561 -0.926019 15 6 0 0.479306 -1.379268 0.875923 16 6 0 -3.962660 -0.894066 0.463434 17 6 0 -3.503997 -0.246828 -1.771160 18 6 0 2.651141 -0.965245 1.058753 19 6 0 -5.297051 -1.118629 0.170075 20 6 0 -4.834770 -0.458774 -2.116872 21 6 0 -3.137404 2.641938 1.377602 22 6 0 2.403549 -1.295566 2.368150 23 6 0 -5.710217 -0.891572 -1.133876 24 6 0 3.946875 -0.567172 0.491117 25 6 0 -2.688331 3.741752 -0.341006 26 6 0 5.125626 -0.595789 1.251139 27 6 0 4.015054 -0.146003 -0.844759 28 6 0 6.335765 -0.211465 0.699388 29 6 0 5.220259 0.239909 -1.408317 30 6 0 6.389781 0.210114 -0.637069 31 6 0 7.636064 0.606871 -1.211067 32 1 0 -1.526718 -2.006230 1.033274 33 1 0 -0.375775 1.035607 1.179977 34 1 0 -1.850025 0.404691 1.951090 35 1 0 -0.147251 -2.103424 -1.695055 36 1 0 -1.793901 -2.677406 -1.357241 37 1 0 -0.403751 -3.480482 -0.606038 38 1 0 -1.063906 1.238104 -1.315257 39 1 0 -2.796326 0.083656 -2.523088 40 1 0 -5.985693 -1.458419 0.934382 41 1 0 -5.191535 -0.294462 -3.127343 42 1 0 -3.550035 2.263463 2.302529 43 1 0 3.086301 -1.324317 3.205381 44 1 0 -2.709447 4.503806 -1.108077 45 1 0 5.104857 -0.927132 2.283986 46 1 0 3.104668 -0.125071 -1.433073 47 1 0 7.241547 -0.238284 1.295586 48 1 0 5.262187 0.565686 -2.442254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435784 0.000000 3 F 8.746980 4.675409 0.000000 4 O 4.596633 4.267141 6.292414 0.000000 5 N 5.060848 3.609726 6.180221 2.932286 0.000000 6 N 2.560050 5.333186 8.710008 3.119537 4.812786 7 N 5.917219 4.730254 6.519594 2.773275 1.349551 8 N 7.141259 4.958120 6.344587 4.781125 2.187925 9 N 9.345162 12.849581 15.779752 9.543257 11.104321 10 C 3.851311 2.893530 5.668548 1.404503 2.473887 11 C 2.830722 3.088734 6.363035 2.390161 3.834952 12 C 3.658501 2.959581 6.378238 2.405304 1.448146 13 C 5.010645 2.369547 4.135215 2.417661 2.906271 14 C 3.916951 4.081587 6.373584 2.818877 5.020794 15 C 1.746975 4.144200 7.831988 3.015271 4.302514 16 C 5.225848 1.350323 3.589065 3.734655 3.463678 17 C 6.250392 3.613357 3.610198 2.745201 3.650856 18 C 2.535192 6.256433 9.967499 4.386018 5.657789 19 C 6.533647 2.332570 2.343213 4.864636 4.501724 20 C 7.397405 4.108290 2.353417 4.133967 4.648216 21 C 5.942908 3.803888 6.071306 4.200792 1.340841 22 C 1.710665 6.006402 10.145011 5.124260 5.863167 23 C 7.492412 3.587992 1.339273 4.990839 4.982229 24 C 3.975636 7.635893 11.125618 5.184759 6.618518 25 C 7.058924 5.359371 6.574890 4.014484 2.087985 26 C 4.698619 8.721623 12.428016 6.548472 7.739378 27 C 4.971606 8.067586 11.068865 4.912339 6.711109 28 C 6.072880 9.997902 13.532395 7.473359 8.762629 29 C 6.288583 9.430778 12.289967 6.083891 7.865580 30 C 6.760574 10.321223 13.474264 7.277568 8.822995 31 C 8.184872 11.711685 14.733518 8.503695 10.062240 32 H 2.768195 2.331812 6.071909 3.303157 4.098585 33 H 3.261947 3.890975 7.434992 2.590435 2.072582 34 H 3.397441 2.306767 6.346175 3.353606 2.058672 35 H 4.381620 4.941612 6.926484 2.531996 5.190878 36 H 4.785904 3.888977 5.436512 3.107386 5.164568 37 H 3.827559 4.588066 7.058483 3.847560 5.932757 38 H 5.195199 4.596597 6.378263 0.976591 2.439761 39 H 6.458093 4.491107 4.495499 2.324186 3.848834 40 H 6.937670 2.570058 2.608108 5.837302 5.204604 41 H 8.352619 5.192185 2.596918 4.754480 5.443944 42 H 5.848565 3.431633 6.101640 4.875730 2.130534 43 H 2.446162 6.816788 11.104864 6.167314 6.684282 44 H 7.993282 6.360050 7.064499 4.608145 3.129202 45 H 4.428997 8.691178 12.663332 7.040140 7.974923 46 H 4.902730 7.451980 10.147992 3.991380 6.064403 47 H 6.771904 10.853149 14.524509 8.509904 9.663890 48 H 7.112584 9.911536 12.411532 6.244686 8.179671 6 7 8 9 10 6 N 0.000000 7 N 5.092803 0.000000 8 N 6.964239 2.252691 0.000000 9 N 7.608046 10.714372 12.712265 0.000000 10 C 3.229343 2.968639 4.488246 10.382982 0.000000 11 C 2.494073 4.447246 5.929815 10.045311 1.559935 12 C 3.586322 2.425774 3.605278 10.440644 1.545828 13 C 4.667884 3.407660 4.386204 11.822003 1.533418 14 C 3.018659 5.376382 7.010021 10.089511 2.550042 15 C 1.298447 4.884790 6.488884 8.867074 2.553330 16 C 5.519133 4.293333 4.658208 12.923017 2.574579 17 C 5.492637 3.688264 4.702655 12.211617 2.546878 18 C 1.376383 5.989683 7.757845 6.861166 4.435342 19 C 6.848285 5.212273 5.201333 14.217800 3.864166 20 C 6.827507 4.712813 5.238910 13.563620 3.841996 21 C 6.058383 2.196934 1.323584 12.297099 3.595232 22 C 2.314118 6.463080 7.935924 7.768601 4.805940 23 C 7.389450 5.362059 5.450818 14.485957 4.329275 24 C 2.452833 6.713137 8.614118 5.391835 5.547344 25 C 6.402256 1.322781 1.352543 11.758293 4.116566 26 C 3.741426 7.885469 9.676616 4.830573 6.832169 27 C 2.829735 6.534049 8.614262 4.831120 5.614194 28 C 4.875858 8.750336 10.609330 3.509191 7.933206 29 C 4.214285 7.549745 9.646255 3.509341 6.907356 30 C 5.069384 8.604070 10.599400 2.590985 7.970354 31 C 6.463735 9.738927 11.740680 1.162661 9.288545 32 H 3.327850 4.958562 6.081994 10.933882 2.142320 33 H 2.972627 2.731655 4.162177 9.468452 2.159719 34 H 4.067345 3.300850 3.916483 11.122348 2.193676 35 H 2.788328 5.287511 7.162010 9.306091 2.828573 36 H 4.056852 5.498688 6.959126 11.054549 2.764649 37 H 3.251084 6.381016 7.969285 10.128357 3.498842 38 H 3.787249 1.921406 4.051734 9.725926 1.931938 39 H 5.264942 3.538781 4.943106 11.509042 2.709147 40 H 7.580942 6.048501 5.755489 15.058124 4.726889 41 H 7.568571 5.289196 5.826102 13.971369 4.712053 42 H 6.409574 3.226026 2.152598 12.902440 4.004857 43 H 3.358062 7.318977 8.674950 7.739023 5.824109 44 H 7.104981 2.102356 2.149531 11.922209 4.950180 45 H 4.104179 8.286087 9.919584 5.632087 7.120015 46 H 2.449806 5.800151 7.960362 5.650596 4.836795 47 H 5.842143 9.695056 11.478169 3.492024 8.910552 48 H 4.843995 7.697643 9.854306 3.492382 7.237761 11 12 13 14 15 11 C 0.000000 12 C 2.543897 0.000000 13 C 2.523924 2.526805 0.000000 14 C 1.529587 3.901831 3.065924 0.000000 15 C 1.504684 2.906396 3.870897 2.485934 0.000000 16 C 3.155523 3.098465 1.395209 3.813246 4.487385 17 C 3.569625 3.636165 1.396241 3.626700 4.914892 18 C 3.671981 4.451086 5.905091 4.274331 2.218493 19 C 4.435564 4.400214 2.450282 4.831945 5.825157 20 C 4.743561 4.800955 2.441087 4.679807 6.167944 21 C 4.896130 2.530896 3.610028 6.111153 5.431608 22 C 3.911161 4.574667 6.188414 4.755905 2.436485 23 C 5.069194 5.083134 2.795952 5.172942 6.525897 24 C 4.937757 5.577687 7.042745 5.325476 3.582124 25 C 5.633943 3.475023 4.212217 6.560385 6.143263 26 C 6.166308 6.710138 8.335903 6.600666 4.726830 27 C 5.219712 5.838373 7.059888 5.369272 4.121069 28 C 7.358155 7.841714 9.440632 7.675047 5.974366 29 C 6.581793 7.107298 8.330282 6.640620 5.506009 30 C 7.541322 8.019792 9.442985 7.696857 6.304681 31 C 8.915548 9.343158 10.742393 9.002235 7.714886 32 H 1.094340 2.811985 2.633897 2.149693 2.107598 33 H 2.798975 1.093062 3.463500 4.149858 2.579773 34 H 2.762499 1.089947 2.830656 4.230404 3.124784 35 H 2.165201 4.185134 3.536700 1.091003 2.743520 36 H 2.170650 4.234966 2.691343 1.092982 3.440880 37 H 2.162951 4.699319 4.007740 1.093018 2.718658 38 H 3.220321 2.410253 2.725884 3.781817 3.746119 39 H 3.760875 3.870253 2.130343 3.643518 4.941982 40 H 5.145515 5.084768 3.426313 5.606975 6.465748 41 H 5.628077 5.708739 3.426363 5.388416 7.025765 42 H 5.086563 2.870370 3.921012 6.387483 5.616073 43 H 4.945509 5.449887 7.189630 5.797484 3.496544 44 H 6.480880 4.458004 5.008806 7.275002 6.979610 45 H 6.351682 6.879088 8.601439 6.908352 4.856212 46 H 4.568035 5.244475 6.216180 4.608214 3.714432 47 H 8.297132 8.741104 10.423682 8.650413 6.870653 48 H 7.046042 7.544281 8.581653 6.969350 6.137516 16 17 18 19 20 16 C 0.000000 17 C 2.371223 0.000000 18 C 6.640921 6.812507 0.000000 19 C 1.384590 2.782710 7.999190 0.000000 20 C 2.758267 1.391185 8.147391 2.424715 0.000000 21 C 3.744339 4.288830 6.827935 4.501562 4.970595 22 C 6.657159 7.289227 1.372929 8.010124 8.556221 23 C 2.367564 2.385211 8.644383 1.386560 1.385642 24 C 7.916336 7.793331 1.469558 9.265924 9.161368 25 C 4.874612 4.315023 7.254317 5.539850 5.040369 26 C 9.127234 9.150216 2.509300 10.491629 10.515311 27 C 8.118799 7.576577 2.480882 9.417601 8.946256 28 C 10.323719 10.145234 3.778066 11.680135 11.522732 29 C 9.440093 8.745354 3.760213 10.721510 10.104149 30 C 10.469162 9.969042 4.270212 11.789788 11.341419 31 C 11.814701 11.186754 5.698516 13.120609 12.549016 32 H 2.737781 3.856161 4.305671 3.968421 4.822992 33 H 4.135555 4.487719 3.630472 5.466224 5.743260 34 H 2.891904 4.124953 4.788892 4.168274 5.118846 35 H 4.547413 3.836728 4.087776 5.564977 4.985543 36 H 3.346442 3.000577 5.341061 4.127292 3.840085 37 H 4.527600 4.628774 4.293054 5.488633 5.572008 38 H 4.014058 2.892562 4.928716 5.067536 4.212054 39 H 3.351953 1.084166 6.603384 3.866814 2.148138 40 H 2.152429 3.866100 8.651798 1.083444 3.410875 41 H 3.842308 2.165476 8.915207 3.400492 1.084126 42 H 3.677297 4.785250 7.101135 4.363252 5.347170 43 H 7.575701 8.328203 2.219529 8.918295 9.582219 44 H 5.759966 4.862049 7.958742 6.319901 5.491983 45 H 9.248533 9.540408 2.742876 10.616261 10.880400 46 H 7.357664 6.618428 2.668479 8.610815 7.975815 47 H 11.254189 11.174601 4.653642 12.619756 12.551132 48 H 9.781191 8.829299 4.627998 11.007211 10.154011 21 22 23 24 25 21 C 0.000000 22 C 6.869300 0.000000 23 C 5.041089 8.846502 0.000000 24 C 7.827596 2.536862 9.798228 0.000000 25 C 2.089228 7.657764 5.588214 7.955201 0.000000 26 C 8.875615 3.024418 11.099157 1.402821 9.077837 27 C 7.991819 3.773755 9.758092 1.402354 7.765551 28 C 9.916795 4.407081 12.203651 2.424191 9.906799 29 C 9.131354 4.955123 10.992310 2.425023 8.714807 30 C 10.036928 5.214255 12.160201 2.800851 9.745370 31 C 11.265449 6.618857 13.430358 4.229175 10.824862 32 H 4.931363 4.211168 4.841556 5.685512 6.023064 33 H 3.200930 3.817167 6.125701 4.661409 3.870985 34 H 2.644146 4.599751 5.108658 6.056409 4.134300 35 H 6.395365 4.865064 5.721022 4.888894 6.515875 36 H 6.130236 5.779845 4.310061 6.389525 6.560361 37 H 6.992262 4.636872 5.927871 5.349680 7.579593 38 H 3.677178 5.657757 5.114355 5.624049 3.139455 39 H 4.677235 7.270843 3.372202 7.414834 4.260847 40 H 5.012198 8.512438 2.162150 9.982321 6.288163 41 H 5.756425 9.428040 2.144640 9.832505 5.506426 42 H 1.081202 6.936581 5.140964 8.215678 3.148992 43 H 7.603056 1.080710 9.818103 2.946369 8.460987 44 H 3.135012 8.477004 6.173767 8.519323 1.081467 45 H 9.027440 2.727617 11.342349 2.164457 9.456365 46 H 7.383746 4.038678 8.853205 2.146456 7.050090 47 H 10.771492 5.066997 13.193834 3.407374 10.822273 48 H 9.458079 5.897123 11.145811 3.408530 8.815519 26 27 28 29 30 26 C 0.000000 27 C 2.414221 0.000000 28 C 1.384403 2.788257 0.000000 29 C 2.789274 1.385296 2.427038 0.000000 30 C 2.410995 2.410245 1.402413 1.401247 0.000000 31 C 3.716335 3.716546 2.451589 2.451465 1.428325 32 H 6.803711 6.139926 8.071636 7.518524 8.388872 33 H 5.738635 4.977463 6.843312 6.216751 7.053782 34 H 7.081709 6.520674 8.303829 7.829540 8.638914 35 H 6.225452 4.677530 7.165359 5.863753 7.014598 36 H 7.682229 6.357248 8.740828 7.596828 8.707990 37 H 6.507271 5.540901 7.603400 6.790762 7.731335 38 H 6.946931 5.285164 7.804817 6.363630 7.554744 39 H 8.801350 7.018863 9.688475 8.095231 9.378573 40 H 11.149255 10.242204 12.386624 11.573501 12.585938 41 H 11.211856 9.486491 12.146168 10.566270 11.856768 42 H 9.194990 8.540581 10.316219 9.735667 10.566808 43 H 2.916961 4.319102 4.251760 5.318533 5.294514 44 H 9.641584 8.179791 10.359371 9.008396 10.072417 45 H 1.084893 3.403951 2.130321 3.874068 3.387760 46 H 3.392763 1.084138 3.872317 2.146986 3.396754 47 H 2.146370 3.872963 1.084717 3.409598 2.159101 48 H 3.874123 2.147983 3.409758 1.084857 2.157915 31 32 33 34 35 31 C 0.000000 32 H 9.788868 0.000000 33 H 8.372005 3.255605 0.000000 34 H 10.001300 2.599895 1.779350 0.000000 35 H 8.255904 3.058782 4.262810 4.741777 0.000000 36 H 9.986596 2.497284 4.715403 4.521894 1.776240 37 H 9.039421 2.474231 4.856511 4.870851 1.774271 38 H 8.723462 4.031810 2.596290 3.461442 3.485730 39 H 10.527579 4.315929 4.525259 4.584410 3.533632 40 H 13.943481 4.493589 6.144239 4.648508 6.435633 41 H 13.001224 5.802738 6.596486 6.119230 5.546944 42 H 11.841388 4.892351 3.583808 2.543339 6.828566 43 H 6.628337 5.144220 4.653759 5.378665 5.922596 44 H 11.055601 6.954481 4.765461 5.186507 7.110899 45 H 4.579910 6.834217 5.925243 7.089074 6.693360 46 H 4.595495 5.574169 4.504296 6.023470 3.815429 47 H 2.674554 8.948570 7.723973 9.137822 8.186392 48 H 2.674474 8.048806 6.717737 8.361277 6.078197 36 37 38 39 40 36 H 0.000000 37 H 1.772500 0.000000 38 H 3.983199 4.817037 0.000000 39 H 3.160304 4.701338 2.406841 0.000000 40 H 4.930374 6.133491 6.046165 4.950168 0.000000 41 H 4.511717 6.279377 4.761275 2.499025 4.299197 42 H 6.394537 7.166015 4.507835 5.348478 4.653672 43 H 6.816506 5.599681 6.650292 8.330849 9.352887 44 H 7.243626 8.325692 3.662723 4.641932 7.103068 45 H 7.994677 6.724329 7.463004 9.303674 11.184990 46 H 5.524143 4.924609 4.387384 6.004451 9.487747 47 H 9.727596 8.519307 8.830445 10.744524 13.288306 48 H 7.841128 7.200418 6.460783 8.073321 11.916941 41 42 43 44 45 41 H 0.000000 42 H 6.222621 0.000000 43 H 10.473135 7.597912 0.000000 44 H 5.767285 4.166289 9.282437 0.000000 45 H 11.648967 9.224283 2.254173 10.102699 0.000000 46 H 8.469134 7.996555 4.791011 7.438821 4.296579 47 H 13.196476 11.123440 4.700304 11.282167 2.452935 48 H 10.511399 10.151388 6.340535 8.990871 4.958892 46 47 48 46 H 0.000000 47 H 4.957031 0.000000 48 H 2.480016 4.305309 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758453 0.0624383 0.0596320 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7528351786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000021 -0.000016 -0.000121 Rot= 1.000000 -0.000032 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3533 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2260. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2629 2176. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091497 A.U. after 7 cycles NFock= 7 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 0.000014822 -0.000001107 0.000016549 2 9 0.000002173 -0.000004960 0.000008565 3 9 -0.000007884 0.000002321 -0.000003522 4 8 -0.000046856 0.000012695 0.000005696 5 7 -0.000012155 0.000009499 0.000005025 6 7 -0.000024463 0.000010192 0.000013891 7 7 -0.000006109 0.000001768 0.000004128 8 7 -0.000016968 -0.000017462 0.000000653 9 7 0.000002653 -0.000017761 0.000001190 10 6 0.000009733 0.000004861 -0.000013547 11 6 0.000004552 0.000017130 0.000004242 12 6 -0.000006312 -0.000010499 -0.000013089 13 6 0.000004672 -0.000009242 0.000035092 14 6 -0.000000642 0.000005771 0.000008991 15 6 0.000004983 -0.000005065 -0.000045447 16 6 0.000024437 0.000008603 -0.000028461 17 6 -0.000006906 0.000005066 -0.000008663 18 6 0.000033007 0.000005933 0.000010593 19 6 -0.000029134 -0.000000899 -0.000022057 20 6 0.000012787 0.000005773 -0.000004948 21 6 0.000010389 0.000000515 0.000020608 22 6 -0.000013742 -0.000013569 -0.000017023 23 6 0.000005199 -0.000007758 0.000030825 24 6 -0.000011287 -0.000008109 -0.000007604 25 6 0.000036915 0.000003257 -0.000008515 26 6 -0.000014269 0.000006090 -0.000007659 27 6 0.000003919 -0.000011563 0.000023077 28 6 0.000004401 0.000001846 -0.000021381 29 6 0.000005492 0.000003116 -0.000007608 30 6 0.000000958 -0.000019953 0.000014898 31 6 -0.000000434 0.000042972 -0.000011400 32 1 -0.000008167 -0.000002125 -0.000000285 33 1 0.000001569 0.000004155 -0.000000215 34 1 0.000007047 -0.000005020 0.000003191 35 1 -0.000000624 0.000001159 -0.000003603 36 1 -0.000002738 -0.000003729 -0.000006721 37 1 0.000004738 -0.000003063 -0.000006783 38 1 0.000019755 -0.000011634 0.000013834 39 1 -0.000003030 0.000005119 0.000001464 40 1 0.000005246 0.000000039 0.000001372 41 1 0.000000384 0.000003948 0.000004145 42 1 0.000000329 -0.000009163 0.000006120 43 1 -0.000002158 -0.000007676 -0.000001017 44 1 -0.000003743 0.000003419 0.000006995 45 1 0.000002683 0.000001914 0.000002148 46 1 -0.000004555 0.000003668 -0.000003498 47 1 -0.000002010 -0.000002041 -0.000003614 48 1 0.000001341 0.000001567 0.000003368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046856 RMS 0.000012841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033099 RMS 0.000007053 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= -1.83D-07 DEPred=-1.82D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.28D-03 DXMaxT set to 2.52D-01 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00143 0.00361 0.00448 0.00685 0.00718 Eigenvalues --- 0.00939 0.01016 0.01282 0.01502 0.01648 Eigenvalues --- 0.01703 0.01784 0.01844 0.01981 0.02053 Eigenvalues --- 0.02066 0.02105 0.02141 0.02145 0.02170 Eigenvalues --- 0.02179 0.02181 0.02183 0.02194 0.02212 Eigenvalues --- 0.02216 0.02238 0.02246 0.02270 0.02277 Eigenvalues --- 0.02283 0.02397 0.02507 0.02524 0.02652 Eigenvalues --- 0.02890 0.03859 0.04008 0.04905 0.04936 Eigenvalues --- 0.05391 0.05621 0.05696 0.05817 0.05884 Eigenvalues --- 0.06783 0.07919 0.08743 0.09366 0.12776 Eigenvalues --- 0.14632 0.15826 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16008 Eigenvalues --- 0.16016 0.16063 0.16124 0.16320 0.16869 Eigenvalues --- 0.17756 0.18937 0.19590 0.21996 0.22269 Eigenvalues --- 0.22617 0.22935 0.23508 0.23693 0.24074 Eigenvalues --- 0.24277 0.24748 0.24894 0.24932 0.24990 Eigenvalues --- 0.25019 0.25182 0.25355 0.25801 0.26013 Eigenvalues --- 0.27390 0.27874 0.28993 0.29429 0.30290 Eigenvalues --- 0.31915 0.33049 0.33400 0.34017 0.34438 Eigenvalues --- 0.34455 0.34494 0.34650 0.34800 0.35048 Eigenvalues --- 0.35382 0.35402 0.35409 0.35478 0.35486 Eigenvalues --- 0.35549 0.35626 0.35834 0.35884 0.36017 Eigenvalues --- 0.36412 0.41311 0.41690 0.41826 0.42415 Eigenvalues --- 0.42873 0.43031 0.44894 0.45428 0.46395 Eigenvalues --- 0.46770 0.46871 0.47448 0.47623 0.47711 Eigenvalues --- 0.48180 0.48268 0.48896 0.50603 0.52385 Eigenvalues --- 0.53270 0.53456 0.55691 0.57061 0.60953 Eigenvalues --- 0.63014 0.65682 1.26735 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.67787731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53239 -0.03448 -0.48694 -0.14673 0.00175 RFO-DIIS coefs: 0.07116 0.04612 0.02251 -0.00647 0.00068 Iteration 1 RMS(Cart)= 0.00156698 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30130 0.00002 0.00018 0.00003 0.00020 3.30151 R2 3.23269 -0.00001 -0.00022 0.00016 -0.00007 3.23262 R3 2.55174 0.00001 -0.00007 0.00012 0.00004 2.55178 R4 2.53086 0.00001 0.00007 -0.00011 -0.00004 2.53082 R5 2.65413 -0.00003 0.00002 -0.00013 -0.00011 2.65402 R6 1.84549 -0.00002 -0.00001 -0.00002 -0.00004 1.84545 R7 2.55028 0.00000 -0.00013 0.00009 -0.00004 2.55024 R8 2.73660 -0.00001 0.00005 -0.00008 -0.00003 2.73657 R9 2.53382 -0.00001 0.00003 0.00001 0.00003 2.53385 R10 2.45371 -0.00002 0.00011 -0.00015 -0.00004 2.45367 R11 2.60099 0.00002 0.00014 -0.00006 0.00008 2.60107 R12 2.49969 -0.00002 -0.00001 -0.00002 -0.00003 2.49967 R13 2.50121 0.00000 0.00010 -0.00010 -0.00000 2.50121 R14 2.55594 0.00002 0.00013 -0.00006 0.00007 2.55601 R15 2.19711 -0.00000 0.00009 -0.00007 0.00002 2.19713 R16 2.94785 -0.00001 -0.00001 0.00011 0.00010 2.94795 R17 2.92119 -0.00002 0.00004 -0.00009 -0.00005 2.92114 R18 2.89774 -0.00001 0.00009 -0.00009 0.00000 2.89774 R19 2.89050 0.00000 -0.00002 0.00001 -0.00002 2.89048 R20 2.84344 -0.00000 -0.00002 0.00001 -0.00001 2.84343 R21 2.06800 0.00001 -0.00010 0.00008 -0.00002 2.06798 R22 2.06559 0.00000 -0.00001 0.00001 0.00000 2.06559 R23 2.05970 0.00000 -0.00008 0.00005 -0.00002 2.05968 R24 2.63656 -0.00002 -0.00000 -0.00006 -0.00006 2.63650 R25 2.63851 0.00001 0.00013 -0.00006 0.00007 2.63859 R26 2.06170 0.00000 0.00006 -0.00005 0.00001 2.06171 R27 2.06544 0.00000 -0.00005 0.00005 -0.00001 2.06543 R28 2.06551 0.00000 -0.00002 0.00002 0.00000 2.06551 R29 2.61650 0.00002 0.00001 0.00001 0.00001 2.61651 R30 2.62896 -0.00001 -0.00005 -0.00000 -0.00005 2.62891 R31 2.04878 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59446 -0.00001 0.00000 -0.00003 -0.00002 2.59443 R33 2.77706 -0.00001 -0.00001 -0.00001 -0.00002 2.77705 R34 2.62022 -0.00002 0.00000 -0.00001 -0.00001 2.62021 R35 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61848 0.00001 0.00006 -0.00001 0.00005 2.61854 R37 2.04870 -0.00000 0.00002 -0.00002 0.00001 2.04871 R38 2.04318 0.00000 -0.00006 0.00006 -0.00001 2.04317 R39 2.04225 -0.00000 0.00001 -0.00001 -0.00000 2.04224 R40 2.65095 -0.00001 0.00013 -0.00011 0.00002 2.65097 R41 2.65006 -0.00002 0.00009 -0.00008 0.00002 2.65008 R42 2.04368 0.00000 -0.00003 0.00002 -0.00000 2.04367 R43 2.61614 0.00001 0.00005 -0.00002 0.00003 2.61617 R44 2.05015 0.00000 -0.00010 0.00008 -0.00002 2.05013 R45 2.61783 0.00001 -0.00003 0.00002 -0.00001 2.61782 R46 2.04872 0.00000 -0.00004 0.00004 -0.00001 2.04872 R47 2.65018 -0.00001 0.00006 -0.00007 -0.00000 2.65017 R48 2.04982 -0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64797 -0.00001 0.00009 -0.00007 0.00002 2.64799 R50 2.05008 -0.00000 -0.00003 0.00001 -0.00001 2.05007 R51 2.69914 0.00001 -0.00015 0.00012 -0.00003 2.69912 A1 1.56380 0.00000 -0.00004 0.00001 -0.00004 1.56376 A2 1.86902 0.00000 -0.00010 0.00012 0.00002 1.86904 A3 2.09783 -0.00002 0.00009 -0.00007 0.00001 2.09784 A4 1.91093 0.00001 0.00005 -0.00002 0.00003 1.91096 A5 2.27371 0.00001 -0.00011 0.00009 -0.00002 2.27370 A6 1.95548 0.00001 -0.00014 0.00017 0.00003 1.95551 A7 1.79352 0.00000 -0.00016 0.00016 -0.00000 1.79352 A8 1.79145 0.00001 -0.00036 0.00035 -0.00001 1.79143 A9 1.87364 0.00001 -0.00015 0.00020 0.00005 1.87369 A10 1.90474 -0.00000 0.00019 -0.00018 0.00001 1.90476 A11 1.93172 -0.00001 -0.00001 -0.00001 -0.00002 1.93170 A12 1.91963 -0.00001 -0.00032 0.00025 -0.00007 1.91956 A13 1.90858 -0.00000 0.00016 -0.00017 -0.00000 1.90858 A14 1.92488 0.00001 0.00011 -0.00008 0.00003 1.92491 A15 1.94170 0.00001 0.00021 -0.00015 0.00006 1.94176 A16 1.96939 -0.00000 -0.00009 0.00010 0.00001 1.96940 A17 1.85538 -0.00000 -0.00013 0.00005 -0.00008 1.85530 A18 1.92028 -0.00000 -0.00017 0.00007 -0.00010 1.92018 A19 1.90053 -0.00000 -0.00000 0.00002 0.00002 1.90055 A20 1.87305 0.00000 0.00018 -0.00010 0.00008 1.87313 A21 1.94425 -0.00001 0.00004 -0.00010 -0.00006 1.94419 A22 1.89340 -0.00000 -0.00001 -0.00003 -0.00003 1.89337 A23 1.87747 0.00001 -0.00007 0.00013 0.00006 1.87753 A24 1.89609 0.00001 0.00015 -0.00011 0.00003 1.89613 A25 1.94593 0.00000 -0.00000 -0.00001 -0.00001 1.94591 A26 1.90577 -0.00000 -0.00011 0.00013 0.00001 1.90578 A27 2.14676 0.00001 0.00018 -0.00004 0.00014 2.14690 A28 2.10649 -0.00001 -0.00008 -0.00000 -0.00008 2.10642 A29 2.02992 -0.00000 -0.00010 0.00004 -0.00006 2.02985 A30 1.92518 -0.00000 0.00034 -0.00031 0.00004 1.92522 A31 1.93067 0.00001 -0.00001 0.00005 0.00004 1.93071 A32 1.91999 0.00000 -0.00015 0.00012 -0.00003 1.91996 A33 1.89961 -0.00000 -0.00005 0.00005 0.00000 1.89961 A34 1.89647 -0.00000 -0.00007 0.00005 -0.00003 1.89644 A35 1.89118 -0.00000 -0.00007 0.00006 -0.00001 1.89116 A36 1.98262 -0.00001 0.00005 -0.00008 -0.00003 1.98259 A37 2.10947 -0.00001 -0.00009 0.00008 -0.00000 2.10947 A38 2.19078 0.00002 0.00003 0.00001 0.00004 2.19082 A39 2.08242 -0.00000 0.00005 -0.00004 0.00001 2.08243 A40 2.04288 -0.00000 -0.00013 0.00006 -0.00007 2.04281 A41 2.15788 0.00001 0.00008 -0.00002 0.00006 2.15794 A42 2.13397 0.00000 0.00007 -0.00004 0.00002 2.13399 A43 2.05655 0.00000 0.00018 -0.00017 0.00001 2.05656 A44 2.09264 -0.00000 -0.00025 0.00021 -0.00003 2.09261 A45 2.00088 -0.00001 0.00001 -0.00005 -0.00005 2.00083 A46 2.07726 -0.00001 0.00012 -0.00011 0.00000 2.07726 A47 2.20504 0.00001 -0.00012 0.00017 0.00005 2.20509 A48 2.04864 -0.00000 -0.00003 0.00003 0.00000 2.04864 A49 2.11059 -0.00000 0.00000 0.00000 0.00000 2.11059 A50 2.12395 0.00001 0.00003 -0.00003 -0.00000 2.12395 A51 2.06651 0.00000 -0.00004 0.00006 0.00002 2.06653 A52 2.12154 -0.00000 -0.00002 0.00004 0.00001 2.12155 A53 2.09514 -0.00000 0.00006 -0.00010 -0.00003 2.09511 A54 1.92686 -0.00001 0.00016 -0.00018 -0.00002 1.92684 A55 2.14395 0.00000 -0.00023 0.00013 -0.00010 2.14385 A56 2.21235 0.00001 0.00007 0.00005 0.00012 2.21247 A57 1.92198 0.00001 0.00013 -0.00004 0.00009 1.92207 A58 2.10714 -0.00001 -0.00021 0.00011 -0.00010 2.10704 A59 2.25406 0.00000 0.00008 -0.00007 0.00001 2.25407 A60 2.06892 0.00001 0.00004 0.00001 0.00005 2.06897 A61 2.08483 -0.00000 -0.00006 0.00006 -0.00000 2.08482 A62 2.12944 -0.00000 0.00003 -0.00007 -0.00005 2.12939 A63 2.12479 0.00001 -0.00009 0.00012 0.00003 2.12482 A64 2.08538 -0.00000 0.00009 -0.00010 -0.00001 2.08537 A65 2.07302 -0.00001 -0.00000 -0.00002 -0.00002 2.07300 A66 2.00198 -0.00001 0.00030 -0.00030 0.00000 2.00198 A67 2.12290 0.00001 -0.00018 0.00018 0.00000 2.12290 A68 2.15830 0.00000 -0.00012 0.00012 -0.00001 2.15829 A69 2.10937 0.00000 -0.00000 0.00001 0.00000 2.10937 A70 2.10126 0.00000 0.00012 -0.00006 0.00006 2.10132 A71 2.07253 -0.00000 -0.00011 0.00005 -0.00006 2.07247 A72 2.11005 0.00001 0.00009 -0.00006 0.00004 2.11008 A73 2.07362 -0.00000 0.00009 -0.00012 -0.00003 2.07359 A74 2.09952 -0.00000 -0.00018 0.00018 -0.00000 2.09951 A75 2.09085 0.00000 -0.00012 0.00011 -0.00001 2.09083 A76 2.09903 -0.00000 -0.00007 0.00007 -0.00001 2.09902 A77 2.09330 -0.00000 0.00020 -0.00017 0.00002 2.09333 A78 2.09012 0.00000 -0.00018 0.00015 -0.00004 2.09008 A79 2.10018 0.00000 0.00000 0.00002 0.00002 2.10020 A80 2.09289 -0.00000 0.00018 -0.00017 0.00001 2.09290 A81 2.09296 -0.00001 0.00022 -0.00019 0.00003 2.09300 A82 2.09449 0.00001 -0.00012 0.00008 -0.00003 2.09445 A83 2.09573 -0.00000 -0.00010 0.00010 0.00000 2.09574 A84 3.14168 -0.00002 0.00090 -0.00080 0.00010 3.14178 A85 3.14084 0.00003 -0.00015 0.00119 0.00104 3.14188 D1 0.00676 -0.00000 0.00006 -0.00011 -0.00005 0.00670 D2 3.12310 -0.00000 -0.00027 0.00023 -0.00004 3.12306 D3 -0.00451 0.00000 -0.00008 0.00013 0.00005 -0.00446 D4 3.13304 0.00000 0.00013 0.00014 0.00027 3.13331 D5 -2.81274 0.00001 0.00013 0.00040 0.00053 -2.81221 D6 -0.73279 0.00001 -0.00023 0.00070 0.00048 -0.73231 D7 1.38865 0.00001 0.00003 0.00048 0.00051 1.38917 D8 3.10532 0.00000 0.00077 -0.00028 0.00050 3.10581 D9 0.00011 0.00000 0.00000 -0.00019 -0.00018 -0.00007 D10 -0.98362 -0.00000 0.00017 0.00000 0.00017 -0.98344 D11 1.10260 -0.00000 0.00037 -0.00022 0.00016 1.10276 D12 -3.12112 -0.00000 0.00020 -0.00001 0.00019 -3.12093 D13 2.11301 -0.00000 0.00113 -0.00011 0.00102 2.11402 D14 -2.08396 -0.00000 0.00133 -0.00033 0.00100 -2.08296 D15 -0.02450 -0.00000 0.00115 -0.00012 0.00103 -0.02347 D16 -0.00537 0.00001 0.00003 0.00025 0.00028 -0.00509 D17 -3.13944 -0.00000 -0.00003 -0.00009 -0.00012 -3.13956 D18 -3.10574 0.00001 -0.00085 0.00036 -0.00050 -3.10623 D19 0.04338 -0.00000 -0.00091 0.00002 -0.00089 0.04249 D20 -0.00695 0.00000 -0.00002 0.00006 0.00004 -0.00691 D21 -3.12191 0.00000 0.00033 -0.00031 0.00002 -3.12189 D22 0.00341 -0.00000 -0.00004 0.00005 0.00000 0.00341 D23 -3.13466 -0.00000 -0.00005 -0.00009 -0.00014 -3.13479 D24 0.00523 -0.00001 -0.00003 0.00007 0.00004 0.00526 D25 -3.14129 0.00000 0.00007 0.00006 0.00013 -3.14117 D26 0.00794 -0.00001 -0.00005 -0.00019 -0.00023 0.00770 D27 -3.14154 -0.00000 0.00001 0.00016 0.00018 -3.14137 D28 -0.00833 0.00001 0.00005 0.00007 0.00012 -0.00821 D29 3.13830 0.00000 -0.00005 0.00008 0.00003 3.13833 D30 -0.92492 0.00000 -0.00028 0.00014 -0.00014 -0.92506 D31 1.24320 0.00000 -0.00040 0.00019 -0.00022 1.24298 D32 -2.99151 0.00000 -0.00032 0.00016 -0.00016 -2.99167 D33 -2.99529 0.00001 -0.00025 0.00010 -0.00015 -2.99544 D34 -0.82718 0.00000 -0.00037 0.00015 -0.00022 -0.82740 D35 1.22130 0.00000 -0.00028 0.00012 -0.00016 1.22114 D36 1.17165 0.00000 -0.00028 0.00014 -0.00014 1.17151 D37 -2.94342 0.00000 -0.00040 0.00020 -0.00021 -2.94363 D38 -0.89494 -0.00000 -0.00032 0.00017 -0.00015 -0.89509 D39 1.16754 -0.00001 0.00008 -0.00025 -0.00017 1.16736 D40 -0.91708 -0.00000 -0.00003 -0.00009 -0.00012 -0.91720 D41 -3.01805 -0.00000 0.00002 -0.00017 -0.00015 -3.01820 D42 -3.06449 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-3.11734 0.00000 -0.00015 -0.00002 -0.00017 -3.11750 D61 1.06324 -0.00000 -0.00031 0.00009 -0.00022 1.06302 D62 -1.02550 -0.00000 -0.00012 -0.00009 -0.00020 -1.02570 D63 1.92092 -0.00000 -0.00020 0.00006 -0.00013 1.92078 D64 -1.24911 -0.00000 -0.00056 0.00045 -0.00011 -1.24922 D65 -2.18244 0.00000 -0.00011 -0.00001 -0.00012 -2.18256 D66 0.93072 0.00001 -0.00048 0.00038 -0.00010 0.93062 D67 -0.11711 0.00000 -0.00010 0.00000 -0.00010 -0.11721 D68 2.99605 0.00000 -0.00047 0.00039 -0.00008 2.99597 D69 -0.00145 0.00000 0.00008 0.00003 0.00011 -0.00133 D70 3.14109 0.00000 0.00014 -0.00003 0.00011 3.14120 D71 3.13589 -0.00000 -0.00000 0.00004 0.00004 3.13593 D72 -0.00476 0.00000 0.00006 -0.00002 0.00003 -0.00473 D73 3.14135 -0.00000 -0.00001 -0.00008 -0.00009 3.14126 D74 0.00814 -0.00000 -0.00001 -0.00008 -0.00009 0.00804 D75 0.00391 -0.00000 0.00007 -0.00009 -0.00001 0.00389 D76 -3.12931 -0.00000 0.00007 -0.00009 -0.00002 -3.12933 D77 -3.13853 0.00000 -0.00004 0.00003 -0.00002 -3.13854 D78 0.00304 0.00000 0.00000 0.00000 0.00001 0.00305 D79 0.00214 0.00000 -0.00010 0.00009 -0.00001 0.00213 D80 -3.13948 0.00000 -0.00005 0.00007 0.00001 -3.13946 D81 -0.00057 0.00000 -0.00015 0.00013 -0.00002 -0.00059 D82 -3.14082 -0.00000 0.00005 -0.00004 0.00001 -3.14081 D83 3.13247 0.00000 -0.00014 0.00012 -0.00001 3.13246 D84 -0.00777 0.00000 0.00006 -0.00005 0.00001 -0.00776 D85 0.00172 -0.00000 0.00008 -0.00013 -0.00004 0.00168 D86 -3.13540 -0.00000 -0.00015 -0.00014 -0.00028 -3.13568 D87 3.13949 -0.00000 0.00009 0.00002 0.00011 3.13960 D88 0.00237 -0.00000 -0.00013 0.00001 -0.00013 0.00224 D89 -3.04870 -0.00001 -0.00202 -0.00040 -0.00243 -3.05113 D90 0.09321 -0.00001 -0.00220 -0.00025 -0.00245 0.09076 D91 0.09687 -0.00001 -0.00203 -0.00055 -0.00259 0.09429 D92 -3.04440 -0.00001 -0.00221 -0.00040 -0.00261 -3.04701 D93 -3.14153 0.00000 -0.00011 0.00010 -0.00000 -3.14153 D94 0.00154 -0.00000 0.00002 -0.00005 -0.00003 0.00152 D95 0.00009 0.00000 -0.00015 0.00013 -0.00003 0.00007 D96 -3.14002 -0.00000 -0.00002 -0.00002 -0.00005 -3.14007 D97 3.14079 -0.00000 0.00023 -0.00021 0.00002 3.14081 D98 -0.00229 0.00000 0.00010 -0.00006 0.00004 -0.00225 D99 -0.00213 -0.00000 0.00003 -0.00004 -0.00001 -0.00214 D100 3.13797 0.00000 -0.00010 0.00011 0.00001 3.13799 D101 -3.13688 -0.00000 -0.00025 0.00008 -0.00016 -3.13705 D102 0.01165 -0.00000 -0.00045 0.00010 -0.00035 0.01130 D103 0.00439 -0.00000 -0.00007 -0.00007 -0.00014 0.00425 D104 -3.13026 -0.00000 -0.00028 -0.00005 -0.00033 -3.13059 D105 3.13783 0.00000 0.00022 -0.00009 0.00013 3.13796 D106 -0.00187 0.00000 0.00021 -0.00010 0.00011 -0.00176 D107 -0.00346 0.00000 0.00005 0.00006 0.00011 -0.00335 D108 3.14003 0.00000 0.00004 0.00005 0.00009 3.14012 D109 -0.00233 0.00000 0.00003 0.00005 0.00009 -0.00224 D110 -3.14054 -0.00000 -0.00003 0.00001 -0.00002 -3.14056 D111 3.13243 0.00000 0.00024 0.00004 0.00027 3.13271 D112 -0.00578 0.00000 0.00017 -0.00000 0.00017 -0.00561 D113 0.00048 -0.00000 0.00001 -0.00003 -0.00002 0.00046 D114 -3.13986 -0.00000 -0.00003 -0.00000 -0.00004 -3.13990 D115 3.14015 -0.00000 0.00002 -0.00002 -0.00000 3.14015 D116 -0.00019 -0.00000 -0.00002 0.00000 -0.00002 -0.00021 D117 -0.00073 -0.00000 0.00003 -0.00003 -0.00000 -0.00073 D118 -3.14096 -0.00000 0.00002 -0.00009 -0.00006 -3.14103 D119 3.13749 0.00000 0.00009 0.00002 0.00010 3.13760 D120 -0.00274 -0.00000 0.00009 -0.00004 0.00004 -0.00270 D121 0.00165 0.00000 -0.00005 0.00001 -0.00003 0.00162 D122 -3.14130 0.00000 -0.00004 0.00007 0.00003 -3.14127 D123 -3.14119 -0.00000 -0.00001 -0.00001 -0.00002 -3.14121 D124 -0.00096 0.00000 -0.00001 0.00005 0.00004 -0.00091 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.009958 0.000006 NO RMS Displacement 0.001567 0.000004 NO Predicted change in Energy=-1.215577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751699 -1.689784 2.573309 2 9 0 -3.567319 -1.121550 1.733911 3 9 0 -6.996012 -1.101788 -1.444609 4 8 0 -0.861615 0.285570 -1.250780 5 7 0 -2.134210 2.035439 0.727993 6 7 0 1.550209 -1.021625 0.234493 7 7 0 -1.832042 2.734939 -0.385840 8 7 0 -3.512061 3.735003 0.733150 9 7 0 8.650605 0.928751 -1.679177 10 6 0 -1.553756 -0.209660 -0.133570 11 6 0 -0.884680 -1.560754 0.266992 12 6 0 -1.433446 0.803997 1.027260 13 6 0 -3.028493 -0.454466 -0.475028 14 6 0 -0.802740 -2.514170 -0.926278 15 6 0 0.479297 -1.379121 0.875786 16 6 0 -3.962910 -0.894478 0.462934 17 6 0 -3.503894 -0.246333 -1.771280 18 6 0 2.651170 -0.965079 1.058651 19 6 0 -5.297194 -1.119243 0.169206 20 6 0 -4.834518 -0.458429 -2.117371 21 6 0 -3.137299 2.642100 1.378897 22 6 0 2.403576 -1.295573 2.367989 23 6 0 -5.710132 -0.891816 -1.134745 24 6 0 3.946904 -0.567080 0.490982 25 6 0 -2.688221 3.742177 -0.339564 26 6 0 5.125232 -0.593030 1.251775 27 6 0 4.015543 -0.148722 -0.845762 28 6 0 6.335408 -0.208991 0.699869 29 6 0 5.220755 0.236911 -1.409484 30 6 0 6.389850 0.209692 -0.637479 31 6 0 7.636148 0.606202 -1.211581 32 1 0 -1.526734 -2.006238 1.033065 33 1 0 -0.376262 1.035439 1.180824 34 1 0 -1.850637 0.404163 1.951405 35 1 0 -0.147250 -2.102789 -1.695301 36 1 0 -1.793742 -2.677223 -1.357475 37 1 0 -0.403357 -3.480036 -0.606454 38 1 0 -1.063838 1.238865 -1.314223 39 1 0 -2.796150 0.084591 -2.522944 40 1 0 -5.985928 -1.459443 0.933248 41 1 0 -5.191096 -0.293823 -3.127863 42 1 0 -3.549866 2.263344 2.303735 43 1 0 3.086360 -1.324655 3.205182 44 1 0 -2.709241 4.504433 -1.106435 45 1 0 5.104143 -0.921862 2.285406 46 1 0 3.105472 -0.129781 -1.434625 47 1 0 7.240840 -0.233721 1.296673 48 1 0 5.263032 0.560465 -2.444097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436372 0.000000 3 F 8.747367 4.675394 0.000000 4 O 4.596571 4.267223 6.292309 0.000000 5 N 5.060726 3.610020 6.180575 2.932078 0.000000 6 N 2.560101 5.333604 8.709978 3.119566 4.812912 7 N 5.916963 4.730436 6.519820 2.772951 1.349529 8 N 7.141018 4.958899 6.346266 4.781153 2.187925 9 N 9.345217 12.850314 15.779567 9.543560 11.105470 10 C 3.851374 2.893693 5.668586 1.404446 2.473800 11 C 2.830810 3.088900 6.363066 2.390204 3.834899 12 C 3.658424 2.959814 6.378424 2.405249 1.448130 13 C 5.010810 2.369545 4.135254 2.417603 2.906308 14 C 3.917014 4.081530 6.373391 2.819098 5.020793 15 C 1.747083 4.144614 7.832075 3.015216 4.302497 16 C 5.226254 1.350346 3.589067 3.734616 3.463930 17 C 6.250526 3.613362 3.610181 2.745083 3.650873 18 C 2.535228 6.257002 9.967604 4.386030 5.657942 19 C 6.534090 2.332546 2.343221 4.864588 4.502080 20 C 7.397603 4.108271 2.353418 4.133820 4.648347 21 C 5.942738 3.804736 6.072771 4.200853 1.340858 22 C 1.710631 6.006990 10.145231 5.124157 5.863168 23 C 7.492775 3.587981 1.339250 4.990773 4.982553 24 C 3.975662 7.636482 11.125639 5.184844 6.618854 25 C 7.058617 5.359846 6.575879 4.014341 2.087956 26 C 4.698629 8.721940 12.427948 6.548058 7.738391 27 C 4.971680 8.068513 11.068934 4.913178 6.713176 28 C 6.072919 9.998300 13.532281 7.473069 8.762003 29 C 6.288661 9.431680 12.289945 6.084635 7.867593 30 C 6.760616 10.321866 13.474151 7.277750 8.823688 31 C 8.184900 11.712332 14.733352 8.503901 10.063030 32 H 2.768348 2.331918 6.072059 3.303137 4.098445 33 H 3.261618 3.891189 7.435168 2.590477 2.072544 34 H 3.397577 2.306968 6.346313 3.353538 2.058692 35 H 4.381748 4.941578 6.926066 2.532227 5.190886 36 H 4.785955 3.888747 5.436286 3.107794 5.164714 37 H 3.827538 4.588073 7.058447 3.847719 5.932711 38 H 5.194811 4.596748 6.378585 0.976571 2.439441 39 H 6.458130 4.491134 4.495458 2.324053 3.848709 40 H 6.938189 2.570001 2.608139 5.837262 5.205003 41 H 8.352776 5.192169 2.596897 4.754317 5.444045 42 H 5.848363 3.432566 6.103287 4.875742 2.130489 43 H 2.446063 6.817429 11.105155 6.167247 6.684389 44 H 7.992931 6.360467 7.065443 4.607967 3.129172 45 H 4.429036 8.691275 12.663299 7.039373 7.972761 46 H 4.902795 7.453144 10.148146 3.993006 6.067896 47 H 6.771919 10.853374 14.524329 8.509346 9.662508 48 H 7.112673 9.912619 12.411536 6.245868 8.182719 6 7 8 9 10 6 N 0.000000 7 N 5.092760 0.000000 8 N 6.964248 2.252716 0.000000 9 N 7.608004 10.715453 12.713175 0.000000 10 C 3.229452 2.968458 4.488488 10.383346 0.000000 11 C 2.494073 4.447095 5.930048 10.045241 1.559989 12 C 3.586582 2.425751 3.605265 10.441669 1.545802 13 C 4.667933 3.407602 4.386933 11.822207 1.533418 14 C 3.018518 5.376307 7.010441 10.088920 2.550133 15 C 1.298427 4.884616 6.488878 8.867039 2.553379 16 C 5.519315 4.293446 4.659224 12.923373 2.574648 17 C 5.492555 3.688158 4.703537 12.211518 2.546856 18 C 1.376426 5.989647 7.757715 6.861159 4.435477 19 C 6.848410 5.212491 5.202733 14.218013 3.864239 20 C 6.827385 4.712818 5.240155 13.563363 3.841972 21 C 6.058487 2.196954 1.323583 12.298051 3.595511 22 C 2.314107 6.462899 7.935626 7.768690 4.805985 23 C 7.389467 5.362256 5.452339 14.485912 4.329336 24 C 2.452864 6.713297 8.614100 5.391837 5.547529 25 C 6.402159 1.322767 1.352582 11.759205 4.116608 26 C 3.741570 7.884213 9.674899 4.830585 6.831913 27 C 2.829625 6.536152 8.616328 4.831080 5.614982 28 C 4.875969 8.749442 10.607961 3.509195 7.933066 29 C 4.214199 7.551817 9.648295 3.509309 6.908067 30 C 5.069379 8.604633 10.599731 2.590983 7.970613 31 C 6.463714 9.739610 11.741122 1.162673 9.288815 32 H 3.327877 4.958353 6.082213 10.933831 2.142303 33 H 2.972936 2.731672 4.161886 9.469706 2.159722 34 H 4.067728 3.300844 3.916500 11.123507 2.193636 35 H 2.788259 5.287421 7.162342 9.305522 2.828639 36 H 4.056769 5.498821 6.959882 11.054000 2.764850 37 H 3.250754 6.380887 7.969652 10.127308 3.498913 38 H 3.787027 1.921008 4.051696 9.726241 1.931887 39 H 5.264790 3.538512 4.943702 11.508812 2.709102 40 H 7.581115 6.048768 5.756937 15.058431 4.726966 41 H 7.568376 5.289171 5.827351 13.970900 4.712017 42 H 6.409645 3.226008 2.152660 12.903341 4.005079 43 H 3.358062 7.318908 8.674690 7.739227 5.824188 44 H 7.104809 2.102343 2.149562 11.923072 4.950180 45 H 4.104466 8.283623 9.916393 5.632059 7.119431 46 H 2.449527 5.803931 7.964141 5.650558 4.838133 47 H 5.842286 9.693348 11.475767 3.492057 8.910169 48 H 4.843852 7.700963 9.857730 3.492333 7.238800 11 12 13 14 15 11 C 0.000000 12 C 2.543855 0.000000 13 C 2.523965 2.526810 0.000000 14 C 1.529578 3.901837 3.065939 0.000000 15 C 1.504678 2.906464 3.870953 2.485839 0.000000 16 C 3.155601 3.098624 1.395177 3.813134 4.487598 17 C 3.569669 3.636176 1.396279 3.626755 4.914874 18 C 3.672028 4.451371 5.905207 4.274240 2.218536 19 C 4.435626 4.400415 2.450300 4.831772 5.825345 20 C 4.743577 4.801012 2.441113 4.679744 6.167925 21 C 4.896387 2.530886 3.610761 6.111556 5.431676 22 C 3.911156 4.574766 6.188504 4.755801 2.436493 23 C 5.069254 5.083315 2.796014 5.172813 6.526005 24 C 4.937789 5.578137 7.042870 5.325308 3.582147 25 C 5.633981 3.474992 4.212594 6.560576 6.143121 26 C 6.166468 6.709572 8.335723 6.601178 4.726946 27 C 5.219601 5.840151 7.060408 5.368210 4.121000 28 C 7.358282 7.841456 9.440512 7.675374 5.974461 29 C 6.581679 7.108987 8.330744 6.639611 5.505946 30 C 7.541309 8.020506 9.443129 7.696505 6.304676 31 C 8.915514 9.343933 10.742537 9.001831 7.714864 32 H 1.094330 2.811789 2.633936 2.149695 2.107647 33 H 2.798892 1.093062 3.463523 4.149878 2.579753 34 H 2.762466 1.089935 2.830576 4.230345 3.125004 35 H 2.165225 4.185218 3.536608 1.091008 2.743492 36 H 2.170665 4.235052 2.691462 1.092978 3.440818 37 H 2.162920 4.699260 4.007827 1.093019 2.718448 38 H 3.220280 2.410034 2.726075 3.782056 3.745832 39 H 3.760933 3.870202 2.130382 3.643705 4.941900 40 H 5.145570 5.084987 3.426316 5.606757 6.465980 41 H 5.628087 5.708781 3.426396 5.388374 7.025698 42 H 5.086773 2.870246 3.921714 6.387826 5.616114 43 H 4.945489 5.450060 7.189756 5.797328 3.496545 44 H 6.480880 4.457974 5.009119 7.275163 6.979411 45 H 6.352021 6.877615 8.601058 6.909531 4.856471 46 H 4.567767 5.247342 6.217054 4.606284 3.714249 47 H 8.297309 8.740291 10.423380 8.651078 6.870775 48 H 7.045845 7.546684 8.582348 6.967837 6.137404 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.641229 6.812483 0.000000 19 C 1.384597 2.782693 7.999461 0.000000 20 C 2.758226 1.391159 8.147352 2.424702 0.000000 21 C 3.745398 4.289644 6.827933 4.502910 4.971692 22 C 6.657496 7.289215 1.372916 8.010468 8.556242 23 C 2.367566 2.385228 8.644521 1.386553 1.385669 24 C 7.916637 7.793273 1.469550 9.266163 9.161260 25 C 4.875182 4.315477 7.254127 5.540667 5.041059 26 C 9.127293 9.149911 2.509322 10.491703 10.515031 27 C 8.119394 7.576810 2.480875 9.418022 8.946311 28 C 10.323826 10.144942 3.778095 11.680222 11.522426 29 C 9.440640 8.745509 3.760217 10.721878 10.104114 30 C 10.469467 9.968934 4.270207 11.789988 11.341204 31 C 11.814999 11.186627 5.698498 13.120788 12.548761 32 H 2.737885 3.856265 4.305759 3.968549 4.823110 33 H 4.135697 4.487755 3.630750 5.466406 5.743325 34 H 2.892008 4.124898 4.789374 4.168423 5.118842 35 H 4.547225 3.836569 4.087761 5.564681 4.985233 36 H 3.346245 3.000847 5.341006 4.127013 3.840157 37 H 4.527595 4.628929 4.292752 5.488591 5.572088 38 H 4.014232 2.892851 4.928406 5.067795 4.212349 39 H 3.351921 1.084164 6.603252 3.866796 2.148093 40 H 2.152436 3.866083 8.652144 1.083444 3.410872 41 H 3.842271 2.165461 8.915078 3.400476 1.084129 42 H 3.678450 4.786056 7.101112 4.364775 5.348322 43 H 7.576093 8.328229 2.219523 8.918706 9.582287 44 H 5.760455 4.862434 7.958465 6.320640 5.492612 45 H 9.248438 9.539986 2.742967 10.616264 10.880082 46 H 7.358499 6.618961 2.668434 8.611394 7.976063 47 H 11.254144 11.174159 4.653666 12.619732 12.550716 48 H 9.781906 8.829643 4.627996 11.007686 10.154083 21 22 23 24 25 21 C 0.000000 22 C 6.869124 0.000000 23 C 5.042463 8.846719 0.000000 24 C 7.827717 2.536872 9.798305 0.000000 25 C 2.089245 7.657426 5.589110 7.955148 0.000000 26 C 8.874212 3.024387 11.099093 1.402832 9.076146 27 C 7.993806 3.773845 9.758302 1.402362 7.767611 28 C 9.915744 4.407107 12.203569 2.424214 9.905454 29 C 9.133294 4.955230 10.992443 2.425050 8.716853 30 C 10.037377 5.214312 12.160188 2.800854 9.745696 31 C 11.265994 6.618903 13.430308 4.229164 10.825311 32 H 4.931589 4.211224 4.841710 5.685574 6.023075 33 H 3.200612 3.817130 6.125875 4.661943 3.870809 34 H 2.644168 4.600106 5.108776 6.057031 4.134298 35 H 6.395706 4.865043 5.720694 4.888797 6.515994 36 H 6.130911 5.779750 4.309919 6.389406 6.560863 37 H 6.992610 4.636600 5.927886 5.349248 7.579722 38 H 3.677119 5.657298 5.114691 5.623854 3.139292 39 H 4.677778 7.270711 3.372204 7.414662 4.261072 40 H 5.013576 8.512879 2.162142 9.982638 6.289019 41 H 5.757483 9.427986 2.144647 9.832280 5.507113 42 H 1.081200 6.936389 5.142463 8.215773 3.149032 43 H 7.602920 1.080709 9.818381 2.946411 8.460721 44 H 3.135027 8.476591 6.174598 8.519169 1.081465 45 H 9.024685 2.727552 11.342261 2.164493 9.453288 46 H 7.387246 4.038763 8.853559 2.146439 7.053941 47 H 10.769535 5.066989 13.193657 3.407387 10.819949 48 H 9.461186 5.897249 11.146024 3.408554 8.819001 26 27 28 29 30 26 C 0.000000 27 C 2.414225 0.000000 28 C 1.384418 2.788258 0.000000 29 C 2.789305 1.385291 2.427066 0.000000 30 C 2.410996 2.410224 1.402411 1.401255 0.000000 31 C 3.716312 3.716519 2.451551 2.451462 1.428311 32 H 6.803944 6.139804 8.071828 7.518402 8.388884 33 H 5.737890 4.979683 6.842985 6.218838 7.054669 34 H 7.081428 6.522415 8.303832 7.831228 8.639778 35 H 6.226050 4.676424 7.165763 5.862710 7.014288 36 H 7.682723 6.356332 8.741162 7.595923 8.707689 37 H 6.507927 5.539097 7.603760 6.789049 7.730635 38 H 6.945845 5.286299 7.803953 6.364675 7.554776 39 H 8.800908 7.019013 9.688038 8.095293 9.378339 40 H 11.149440 10.242670 12.386825 11.573926 12.586226 41 H 11.211484 9.486371 12.145740 10.566037 11.856384 42 H 9.193629 8.542412 10.315206 9.737464 10.567222 43 H 2.916861 4.319300 4.251778 5.318766 5.294650 44 H 9.639722 8.181841 10.357836 9.010462 10.072645 45 H 1.084882 3.403969 2.130288 3.874089 3.387730 46 H 3.392754 1.084135 3.872316 2.146979 3.396738 47 H 2.146373 3.872957 1.084710 3.409622 2.159107 48 H 3.874146 2.147987 3.409776 1.084850 2.157923 31 32 33 34 35 31 C 0.000000 32 H 9.788856 0.000000 33 H 8.372966 3.255337 0.000000 34 H 10.002219 2.599672 1.779350 0.000000 35 H 8.255538 3.058804 4.262982 4.741814 0.000000 36 H 9.986240 2.497237 4.715513 4.521820 1.776242 37 H 9.038648 2.474283 4.856399 4.870755 1.774257 38 H 8.723563 4.031715 2.596036 3.461229 3.485972 39 H 10.527327 4.316038 4.525249 4.584313 3.533595 40 H 13.943749 4.493702 6.144435 4.648688 6.435319 41 H 13.000783 5.802864 6.596540 6.119216 5.546618 42 H 11.841895 4.892545 3.583356 2.543240 6.828851 43 H 6.628467 5.144248 4.653796 5.379099 5.922539 44 H 11.055964 6.954468 4.765319 5.186502 7.110973 45 H 4.579841 6.834673 5.923340 7.087937 6.694605 46 H 4.595481 5.573861 4.507858 6.026053 3.813255 47 H 2.674523 8.948836 7.722981 9.137315 8.187136 48 H 2.674485 8.048574 6.720661 8.363561 6.076575 36 37 38 39 40 36 H 0.000000 37 H 1.772487 0.000000 38 H 3.983763 4.817177 0.000000 39 H 3.160816 4.701591 2.407128 0.000000 40 H 4.929992 6.133398 6.046401 4.950150 0.000000 41 H 4.511860 6.279482 4.761584 2.498977 4.299191 42 H 6.395125 7.166319 4.507717 5.349008 4.655295 43 H 6.816353 5.599318 6.649872 8.330746 9.353409 44 H 7.244124 8.325793 3.662576 4.642096 7.103858 45 H 7.995791 6.726043 7.461236 9.303107 11.185124 46 H 5.522473 4.921581 4.389855 6.004959 9.488328 47 H 9.728251 8.520223 8.829098 10.743928 13.288411 48 H 7.839733 7.197954 6.462671 8.073604 11.917449 41 42 43 44 45 41 H 0.000000 42 H 6.223744 0.000000 43 H 10.473125 7.597752 0.000000 44 H 5.767932 4.166340 9.282096 0.000000 45 H 11.648598 9.221591 2.253814 10.099417 0.000000 46 H 8.469179 7.999744 4.791232 7.442750 4.296593 47 H 13.195952 11.121549 4.700240 11.279590 2.452878 48 H 10.511238 10.154254 6.340815 8.994518 4.958905 46 47 48 46 H 0.000000 47 H 4.957022 0.000000 48 H 2.480028 4.305325 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757998 0.0624325 0.0596334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6988204345 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000028 -0.000100 -0.000067 Rot= 1.000000 -0.000036 -0.000004 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41828268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3424 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1021. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3532 230. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091506 A.U. after 7 cycles NFock= 7 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 -0.000006758 -0.000001106 -0.000024585 2 9 0.000007320 -0.000002932 -0.000002916 3 9 -0.000022903 -0.000000915 -0.000004530 4 8 -0.000015271 -0.000009472 -0.000013144 5 7 -0.000009525 0.000033177 0.000053718 6 7 -0.000000573 0.000004724 0.000020935 7 7 -0.000012247 0.000005216 0.000005322 8 7 0.000014560 -0.000010788 -0.000010203 9 7 -0.000025231 0.000010778 0.000026640 10 6 0.000013491 -0.000029685 0.000015187 11 6 -0.000001846 0.000038656 -0.000010827 12 6 -0.000004245 -0.000013768 -0.000025391 13 6 -0.000003331 -0.000003295 -0.000012124 14 6 -0.000003291 0.000002542 0.000003556 15 6 0.000004774 -0.000002980 0.000002677 16 6 0.000023310 0.000000042 0.000010897 17 6 0.000010291 0.000004890 0.000008605 18 6 0.000004513 0.000009054 -0.000006334 19 6 -0.000034774 0.000001134 -0.000029148 20 6 -0.000014669 -0.000003631 0.000000495 21 6 0.000006244 -0.000029867 -0.000021002 22 6 0.000001401 -0.000010634 -0.000000484 23 6 0.000037097 0.000003305 0.000023669 24 6 -0.000000718 -0.000006809 -0.000009368 25 6 0.000005377 0.000012630 0.000004033 26 6 -0.000004447 0.000009104 -0.000022328 27 6 -0.000001883 -0.000014628 0.000023231 28 6 -0.000023366 0.000001460 -0.000019604 29 6 0.000012048 0.000003295 0.000011380 30 6 -0.000002993 0.000010499 0.000025280 31 6 0.000039881 -0.000016093 -0.000057501 32 1 -0.000005072 -0.000009749 0.000007453 33 1 0.000004535 -0.000001063 0.000001066 34 1 0.000001573 -0.000003975 0.000010497 35 1 -0.000002544 0.000003342 -0.000000214 36 1 -0.000006460 -0.000001889 -0.000007616 37 1 0.000004125 -0.000004200 -0.000008177 38 1 0.000008221 0.000010048 0.000001584 39 1 0.000000694 0.000005091 0.000004205 40 1 0.000007043 -0.000000694 0.000002474 41 1 0.000002408 0.000004581 0.000005078 42 1 -0.000002721 0.000002355 0.000011619 43 1 0.000000621 -0.000006253 -0.000003655 44 1 -0.000003910 0.000005146 0.000008270 45 1 0.000001224 -0.000003099 0.000008638 46 1 -0.000004668 0.000003032 -0.000005129 47 1 0.000001904 -0.000000461 -0.000001939 48 1 0.000000794 0.000003885 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057501 RMS 0.000014268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035699 RMS 0.000007917 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= -9.43D-08 DEPred=-1.22D-07 R= 7.76D-01 Trust test= 7.76D-01 RLast= 5.81D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00359 0.00450 0.00541 0.00718 Eigenvalues --- 0.00842 0.01009 0.01288 0.01505 0.01685 Eigenvalues --- 0.01702 0.01800 0.01843 0.01986 0.02063 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02194 0.02211 0.02215 Eigenvalues --- 0.02237 0.02245 0.02270 0.02275 0.02282 Eigenvalues --- 0.02390 0.02500 0.02510 0.02598 0.02858 Eigenvalues --- 0.02899 0.03893 0.04866 0.04918 0.05214 Eigenvalues --- 0.05440 0.05622 0.05694 0.05845 0.05889 Eigenvalues --- 0.06780 0.07980 0.08774 0.09364 0.12746 Eigenvalues --- 0.14669 0.15866 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16009 Eigenvalues --- 0.16035 0.16083 0.16181 0.16326 0.17014 Eigenvalues --- 0.17799 0.18941 0.19772 0.21989 0.22293 Eigenvalues --- 0.22665 0.23035 0.23492 0.23821 0.24163 Eigenvalues --- 0.24295 0.24774 0.24889 0.24928 0.24994 Eigenvalues --- 0.25032 0.25210 0.25446 0.25982 0.25991 Eigenvalues --- 0.27732 0.28153 0.29338 0.29595 0.30349 Eigenvalues --- 0.31940 0.33240 0.33478 0.34324 0.34453 Eigenvalues --- 0.34466 0.34493 0.34698 0.34801 0.35160 Eigenvalues --- 0.35401 0.35405 0.35455 0.35478 0.35509 Eigenvalues --- 0.35581 0.35646 0.35827 0.35874 0.36004 Eigenvalues --- 0.36578 0.41325 0.41685 0.42347 0.42623 Eigenvalues --- 0.43033 0.43083 0.45256 0.45882 0.46406 Eigenvalues --- 0.46785 0.46928 0.47438 0.47633 0.47790 Eigenvalues --- 0.48076 0.48502 0.48866 0.50725 0.52545 Eigenvalues --- 0.53303 0.54139 0.56777 0.58120 0.61023 Eigenvalues --- 0.63321 0.66416 1.27652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.81379420D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25137 0.26625 -0.28042 -0.44401 0.04750 RFO-DIIS coefs: 0.10456 0.00611 0.03490 0.01375 0.00000 Iteration 1 RMS(Cart)= 0.00091563 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30151 -0.00002 0.00023 -0.00013 0.00010 3.30160 R2 3.23262 0.00000 -0.00016 0.00012 -0.00004 3.23259 R3 2.55178 -0.00000 -0.00001 0.00004 0.00003 2.55181 R4 2.53082 0.00002 0.00001 -0.00002 -0.00000 2.53081 R5 2.65402 0.00001 -0.00004 -0.00003 -0.00006 2.65396 R6 1.84545 0.00001 -0.00005 0.00003 -0.00002 1.84543 R7 2.55024 0.00001 -0.00006 0.00005 -0.00002 2.55022 R8 2.73657 0.00002 -0.00002 0.00002 -0.00000 2.73657 R9 2.53385 -0.00002 0.00003 -0.00002 0.00000 2.53386 R10 2.45367 -0.00001 0.00003 -0.00006 -0.00003 2.45364 R11 2.60107 -0.00001 0.00012 -0.00008 0.00004 2.60111 R12 2.49967 -0.00001 -0.00002 -0.00000 -0.00002 2.49965 R13 2.50121 0.00000 0.00007 -0.00007 -0.00000 2.50121 R14 2.55601 -0.00002 0.00012 -0.00009 0.00003 2.55604 R15 2.19713 -0.00003 0.00006 -0.00006 0.00000 2.19713 R16 2.94795 -0.00003 0.00005 -0.00005 0.00000 2.94795 R17 2.92114 0.00000 -0.00001 0.00000 -0.00001 2.92113 R18 2.89774 -0.00001 0.00002 -0.00003 -0.00002 2.89772 R19 2.89048 0.00000 -0.00002 0.00001 -0.00000 2.89048 R20 2.84343 -0.00000 -0.00002 0.00000 -0.00002 2.84341 R21 2.06798 0.00001 -0.00005 0.00005 0.00000 2.06799 R22 2.06559 0.00000 -0.00001 0.00002 0.00000 2.06559 R23 2.05968 0.00001 -0.00005 0.00005 -0.00000 2.05968 R24 2.63650 -0.00001 -0.00007 0.00002 -0.00005 2.63645 R25 2.63859 -0.00001 0.00012 -0.00009 0.00003 2.63862 R26 2.06171 -0.00000 0.00004 -0.00003 0.00000 2.06171 R27 2.06543 0.00001 -0.00003 0.00004 0.00001 2.06544 R28 2.06551 0.00000 -0.00001 0.00002 0.00001 2.06551 R29 2.61651 0.00002 0.00002 0.00001 0.00003 2.61654 R30 2.62891 0.00001 -0.00006 0.00003 -0.00003 2.62888 R31 2.04877 -0.00000 -0.00001 0.00001 -0.00000 2.04877 R32 2.59443 0.00000 -0.00002 0.00000 -0.00001 2.59442 R33 2.77705 -0.00001 -0.00003 0.00000 -0.00002 2.77702 R34 2.62021 -0.00002 -0.00001 -0.00002 -0.00003 2.62017 R35 2.04741 -0.00000 0.00001 -0.00001 -0.00000 2.04741 R36 2.61854 -0.00000 0.00007 -0.00004 0.00003 2.61857 R37 2.04871 -0.00000 0.00001 -0.00002 -0.00000 2.04870 R38 2.04317 0.00001 -0.00003 0.00004 0.00000 2.04317 R39 2.04224 -0.00000 0.00000 -0.00001 -0.00000 2.04224 R40 2.65097 -0.00001 0.00007 -0.00008 -0.00000 2.65096 R41 2.65008 -0.00002 0.00005 -0.00006 -0.00001 2.65007 R42 2.04367 0.00000 -0.00001 0.00001 -0.00000 2.04367 R43 2.61617 -0.00000 0.00005 -0.00004 0.00002 2.61619 R44 2.05013 0.00001 -0.00007 0.00007 0.00000 2.05013 R45 2.61782 0.00001 -0.00002 0.00002 0.00000 2.61783 R46 2.04872 0.00001 -0.00002 0.00002 0.00001 2.04872 R47 2.65017 -0.00001 0.00002 -0.00004 -0.00002 2.65015 R48 2.04980 0.00000 -0.00003 0.00002 -0.00001 2.04980 R49 2.64799 -0.00001 0.00006 -0.00006 -0.00000 2.64799 R50 2.05007 -0.00000 -0.00003 0.00002 -0.00001 2.05006 R51 2.69912 0.00002 -0.00009 0.00010 0.00001 2.69913 A1 1.56376 0.00000 -0.00004 0.00003 -0.00002 1.56374 A2 1.86904 0.00001 0.00011 -0.00004 0.00007 1.86911 A3 2.09784 -0.00001 0.00002 -0.00006 -0.00003 2.09781 A4 1.91096 -0.00000 0.00002 -0.00001 0.00001 1.91097 A5 2.27370 0.00001 -0.00003 0.00006 0.00003 2.27372 A6 1.95551 0.00001 -0.00006 0.00009 0.00003 1.95554 A7 1.79352 0.00001 -0.00003 0.00003 0.00001 1.79353 A8 1.79143 0.00001 -0.00014 0.00014 -0.00000 1.79143 A9 1.87369 0.00000 0.00004 -0.00001 0.00003 1.87372 A10 1.90476 0.00001 0.00019 -0.00012 0.00007 1.90483 A11 1.93170 -0.00000 -0.00004 0.00001 -0.00002 1.93168 A12 1.91956 -0.00000 -0.00028 0.00022 -0.00006 1.91949 A13 1.90858 -0.00000 0.00006 -0.00008 -0.00002 1.90855 A14 1.92491 0.00000 0.00003 -0.00002 0.00001 1.92492 A15 1.94176 -0.00000 0.00018 -0.00016 0.00002 1.94178 A16 1.96940 -0.00000 -0.00004 0.00005 0.00001 1.96942 A17 1.85530 0.00001 -0.00013 0.00011 -0.00002 1.85528 A18 1.92018 0.00001 -0.00016 0.00014 -0.00003 1.92016 A19 1.90055 -0.00000 0.00000 -0.00001 -0.00000 1.90055 A20 1.87313 -0.00001 0.00015 -0.00013 0.00002 1.87315 A21 1.94419 0.00002 -0.00003 0.00006 0.00003 1.94422 A22 1.89337 -0.00001 -0.00004 -0.00001 -0.00005 1.89332 A23 1.87753 -0.00000 0.00004 -0.00001 0.00003 1.87756 A24 1.89613 -0.00000 0.00008 -0.00005 0.00003 1.89616 A25 1.94591 -0.00001 -0.00000 -0.00004 -0.00004 1.94588 A26 1.90578 0.00000 -0.00005 0.00004 -0.00001 1.90577 A27 2.14690 -0.00002 0.00017 -0.00010 0.00007 2.14697 A28 2.10642 0.00001 -0.00008 0.00004 -0.00004 2.10638 A29 2.02985 0.00001 -0.00009 0.00006 -0.00003 2.02983 A30 1.92522 -0.00001 0.00018 -0.00018 0.00000 1.92522 A31 1.93071 0.00000 0.00003 0.00000 0.00004 1.93074 A32 1.91996 0.00001 -0.00010 0.00010 0.00001 1.91997 A33 1.89961 -0.00000 -0.00002 0.00001 -0.00001 1.89960 A34 1.89644 -0.00000 -0.00006 0.00003 -0.00003 1.89641 A35 1.89116 -0.00000 -0.00005 0.00004 -0.00001 1.89115 A36 1.98259 -0.00000 0.00000 -0.00002 -0.00002 1.98256 A37 2.10947 -0.00001 -0.00006 0.00003 -0.00003 2.10944 A38 2.19082 0.00002 0.00005 0.00001 0.00006 2.19088 A39 2.08243 -0.00001 0.00001 -0.00001 -0.00000 2.08242 A40 2.04281 0.00001 -0.00009 0.00006 -0.00003 2.04278 A41 2.15794 -0.00000 0.00008 -0.00005 0.00003 2.15798 A42 2.13399 -0.00001 0.00004 -0.00004 0.00000 2.13400 A43 2.05656 -0.00000 0.00009 -0.00009 -0.00000 2.05655 A44 2.09261 0.00001 -0.00013 0.00013 -0.00000 2.09260 A45 2.00083 -0.00001 -0.00001 -0.00002 -0.00004 2.00079 A46 2.07726 -0.00001 0.00005 -0.00006 -0.00001 2.07725 A47 2.20509 0.00001 -0.00003 0.00008 0.00005 2.20514 A48 2.04864 -0.00000 -0.00002 0.00001 -0.00001 2.04864 A49 2.11059 -0.00001 -0.00000 -0.00002 -0.00002 2.11057 A50 2.12395 0.00001 0.00002 0.00000 0.00003 2.12397 A51 2.06653 0.00000 -0.00000 0.00002 0.00002 2.06655 A52 2.12155 -0.00000 -0.00001 0.00000 -0.00000 2.12155 A53 2.09511 0.00000 0.00001 -0.00003 -0.00001 2.09509 A54 1.92684 -0.00000 0.00006 -0.00007 -0.00001 1.92684 A55 2.14385 0.00001 -0.00019 0.00015 -0.00004 2.14381 A56 2.21247 -0.00000 0.00013 -0.00008 0.00005 2.21252 A57 1.92207 -0.00001 0.00011 -0.00006 0.00005 1.92211 A58 2.10704 0.00000 -0.00015 0.00010 -0.00005 2.10699 A59 2.25407 0.00000 0.00004 -0.00004 0.00001 2.25408 A60 2.06897 -0.00000 0.00005 -0.00002 0.00003 2.06900 A61 2.08482 -0.00000 -0.00004 0.00003 -0.00001 2.08481 A62 2.12939 0.00000 -0.00002 -0.00000 -0.00002 2.12937 A63 2.12482 0.00001 -0.00003 0.00006 0.00003 2.12485 A64 2.08537 -0.00000 0.00003 -0.00004 -0.00001 2.08536 A65 2.07300 -0.00001 -0.00000 -0.00002 -0.00002 2.07297 A66 2.00198 -0.00002 0.00009 -0.00010 -0.00000 2.00198 A67 2.12290 0.00001 -0.00005 0.00008 0.00002 2.12292 A68 2.15829 0.00000 -0.00004 0.00002 -0.00002 2.15827 A69 2.10937 0.00000 -0.00000 0.00001 0.00001 2.10938 A70 2.10132 -0.00000 0.00007 -0.00004 0.00003 2.10135 A71 2.07247 -0.00000 -0.00007 0.00003 -0.00003 2.07244 A72 2.11008 0.00000 0.00006 -0.00004 0.00003 2.11011 A73 2.07359 -0.00000 0.00003 -0.00004 -0.00002 2.07357 A74 2.09951 -0.00000 -0.00009 0.00008 -0.00001 2.09950 A75 2.09083 0.00001 -0.00008 0.00009 0.00001 2.09084 A76 2.09902 -0.00000 -0.00004 0.00002 -0.00001 2.09901 A77 2.09333 -0.00001 0.00011 -0.00011 0.00000 2.09333 A78 2.09008 0.00001 -0.00011 0.00011 -0.00001 2.09008 A79 2.10020 -0.00000 0.00002 -0.00001 0.00001 2.10021 A80 2.09290 -0.00001 0.00009 -0.00010 -0.00001 2.09290 A81 2.09300 -0.00002 0.00013 -0.00014 -0.00001 2.09299 A82 2.09445 0.00002 -0.00008 0.00008 0.00000 2.09445 A83 2.09574 -0.00000 -0.00006 0.00006 0.00001 2.09574 A84 3.14178 -0.00003 0.00031 -0.00036 -0.00005 3.14173 A85 3.14188 -0.00004 -0.00001 -0.00058 -0.00059 3.14129 D1 0.00670 -0.00000 0.00005 -0.00010 -0.00005 0.00666 D2 3.12306 0.00000 -0.00026 0.00028 0.00002 3.12308 D3 -0.00446 0.00000 -0.00002 0.00006 0.00004 -0.00442 D4 3.13331 0.00000 0.00008 0.00008 0.00015 3.13346 D5 -2.81221 0.00000 0.00097 -0.00022 0.00075 -2.81146 D6 -0.73231 0.00000 0.00076 -0.00003 0.00073 -0.73157 D7 1.38917 0.00001 0.00089 -0.00012 0.00078 1.38994 D8 3.10581 0.00000 0.00038 -0.00025 0.00013 3.10594 D9 -0.00007 0.00000 0.00009 -0.00011 -0.00002 -0.00009 D10 -0.98344 -0.00001 -0.00043 -0.00000 -0.00044 -0.98388 D11 1.10276 -0.00000 -0.00038 -0.00003 -0.00041 1.10235 D12 -3.12093 -0.00001 -0.00044 0.00001 -0.00043 -3.12137 D13 2.11402 -0.00001 -0.00008 -0.00018 -0.00026 2.11377 D14 -2.08296 -0.00001 -0.00002 -0.00020 -0.00023 -2.08318 D15 -0.02347 -0.00001 -0.00008 -0.00017 -0.00025 -0.02372 D16 -0.00509 -0.00000 -0.00011 0.00020 0.00009 -0.00501 D17 -3.13956 -0.00000 -0.00012 0.00006 -0.00006 -3.13961 D18 -3.10623 0.00000 -0.00044 0.00036 -0.00008 -3.10631 D19 0.04249 0.00000 -0.00045 0.00023 -0.00022 0.04227 D20 -0.00691 -0.00000 -0.00006 0.00011 0.00004 -0.00687 D21 -3.12189 -0.00000 0.00026 -0.00029 -0.00003 -3.12192 D22 0.00341 0.00000 0.00005 -0.00006 -0.00001 0.00340 D23 -3.13479 -0.00000 0.00001 -0.00010 -0.00009 -3.13488 D24 0.00526 -0.00001 -0.00005 -0.00001 -0.00006 0.00521 D25 -3.14117 -0.00000 -0.00002 0.00005 0.00003 -3.14113 D26 0.00770 0.00000 0.00007 -0.00019 -0.00011 0.00759 D27 -3.14137 -0.00000 0.00008 -0.00005 0.00004 -3.14133 D28 -0.00821 0.00000 -0.00001 0.00012 0.00011 -0.00810 D29 3.13833 -0.00000 -0.00005 0.00006 0.00002 3.13835 D30 -0.92506 0.00000 0.00021 0.00006 0.00027 -0.92479 D31 1.24298 0.00001 0.00011 0.00016 0.00026 1.24325 D32 -2.99167 0.00000 0.00018 0.00009 0.00028 -2.99139 D33 -2.99544 -0.00000 0.00012 0.00009 0.00020 -2.99524 D34 -0.82740 0.00000 0.00001 0.00018 0.00020 -0.82720 D35 1.22114 -0.00000 0.00009 0.00012 0.00021 1.22135 D36 1.17151 -0.00000 0.00022 0.00002 0.00025 1.17176 D37 -2.94363 0.00001 0.00012 0.00012 0.00024 -2.94339 D38 -0.89509 0.00000 0.00020 0.00005 0.00025 -0.89484 D39 1.16736 -0.00000 -0.00003 -0.00029 -0.00033 1.16704 D40 -0.91720 -0.00000 -0.00002 -0.00029 -0.00031 -0.91751 D41 -3.01820 0.00000 -0.00000 -0.00029 -0.00029 -3.01849 D42 -3.06465 0.00000 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D60 -3.11750 0.00000 -0.00027 0.00003 -0.00024 -3.11774 D61 1.06302 0.00000 -0.00039 0.00014 -0.00025 1.06277 D62 -1.02570 -0.00000 -0.00029 0.00002 -0.00027 -1.02597 D63 1.92078 0.00000 0.00029 -0.00004 0.00024 1.92103 D64 -1.24922 0.00000 -0.00006 0.00038 0.00032 -1.24890 D65 -2.18256 0.00000 0.00038 -0.00011 0.00026 -2.18230 D66 0.93062 0.00000 0.00003 0.00031 0.00034 0.93096 D67 -0.11721 0.00000 0.00038 -0.00012 0.00026 -0.11695 D68 2.99597 0.00000 0.00003 0.00030 0.00033 2.99630 D69 -0.00133 -0.00000 0.00016 -0.00010 0.00005 -0.00128 D70 3.14120 -0.00000 0.00018 -0.00015 0.00003 3.14123 D71 3.13593 -0.00000 0.00006 -0.00000 0.00005 3.13598 D72 -0.00473 -0.00000 0.00008 -0.00005 0.00003 -0.00470 D73 3.14126 0.00000 -0.00009 0.00006 -0.00003 3.14123 D74 0.00804 -0.00000 -0.00009 0.00004 -0.00005 0.00799 D75 0.00389 0.00000 0.00001 -0.00004 -0.00003 0.00386 D76 -3.12933 -0.00000 0.00000 -0.00006 -0.00005 -3.12938 D77 -3.13854 0.00000 -0.00005 0.00003 -0.00003 -3.13857 D78 0.00305 0.00000 -0.00000 -0.00001 -0.00001 0.00304 D79 0.00213 0.00000 -0.00007 0.00007 -0.00000 0.00213 D80 -3.13946 0.00000 -0.00002 0.00004 0.00001 -3.13945 D81 -0.00059 0.00000 -0.00009 0.00010 0.00001 -0.00059 D82 -3.14081 -0.00000 0.00004 -0.00004 -0.00000 -3.14081 D83 3.13246 0.00000 -0.00009 0.00012 0.00003 3.13249 D84 -0.00776 0.00000 0.00004 -0.00002 0.00002 -0.00774 D85 0.00168 -0.00000 -0.00001 -0.00002 -0.00003 0.00165 D86 -3.13568 -0.00000 -0.00012 -0.00003 -0.00015 -3.13583 D87 3.13960 0.00000 0.00003 0.00003 0.00006 3.13966 D88 0.00224 -0.00000 -0.00008 0.00001 -0.00007 0.00217 D89 -3.05113 -0.00001 -0.00120 -0.00024 -0.00143 -3.05256 D90 0.09076 -0.00001 -0.00131 -0.00011 -0.00142 0.08935 D91 0.09429 -0.00001 -0.00124 -0.00029 -0.00152 0.09276 D92 -3.04701 -0.00001 -0.00135 -0.00015 -0.00151 -3.04852 D93 -3.14153 0.00000 -0.00005 0.00006 0.00000 -3.14152 D94 0.00152 0.00000 -0.00002 -0.00000 -0.00002 0.00150 D95 0.00007 0.00000 -0.00010 0.00009 -0.00001 0.00005 D96 -3.14007 0.00000 -0.00007 0.00003 -0.00004 -3.14011 D97 3.14081 -0.00000 0.00013 -0.00014 -0.00001 3.14080 D98 -0.00225 -0.00000 0.00010 -0.00008 0.00002 -0.00223 D99 -0.00214 0.00000 0.00001 -0.00000 0.00000 -0.00214 D100 3.13799 0.00000 -0.00003 0.00006 0.00003 3.13802 D101 -3.13705 -0.00000 -0.00016 0.00008 -0.00008 -3.13713 D102 0.01130 -0.00000 -0.00030 0.00011 -0.00019 0.01111 D103 0.00425 -0.00000 -0.00005 -0.00005 -0.00010 0.00416 D104 -3.13059 -0.00000 -0.00018 -0.00002 -0.00020 -3.13079 D105 3.13796 -0.00000 0.00015 -0.00009 0.00006 3.13802 D106 -0.00176 -0.00000 0.00014 -0.00009 0.00005 -0.00171 D107 -0.00335 0.00000 0.00004 0.00004 0.00008 -0.00327 D108 3.14012 0.00000 0.00003 0.00004 0.00007 3.14018 D109 -0.00224 -0.00000 0.00002 0.00002 0.00004 -0.00221 D110 -3.14056 0.00000 -0.00002 0.00001 -0.00000 -3.14056 D111 3.13271 0.00000 0.00015 -0.00001 0.00014 3.13285 D112 -0.00561 0.00000 0.00012 -0.00001 0.00010 -0.00551 D113 0.00046 0.00000 0.00001 -0.00001 -0.00000 0.00045 D114 -3.13990 -0.00000 -0.00002 -0.00001 -0.00003 -3.13993 D115 3.14015 0.00000 0.00001 -0.00001 0.00001 3.14016 D116 -0.00021 -0.00000 -0.00001 -0.00000 -0.00002 -0.00022 D117 -0.00073 0.00000 0.00003 0.00001 0.00004 -0.00069 D118 -3.14103 0.00000 0.00003 -0.00000 0.00002 -3.14100 D119 3.13760 0.00000 0.00006 0.00002 0.00008 3.13768 D120 -0.00270 0.00000 0.00006 0.00000 0.00006 -0.00264 D121 0.00162 -0.00000 -0.00004 -0.00002 -0.00006 0.00156 D122 -3.14127 -0.00000 -0.00004 -0.00000 -0.00004 -3.14131 D123 -3.14121 -0.00000 -0.00001 -0.00002 -0.00003 -3.14124 D124 -0.00091 -0.00000 -0.00001 -0.00000 -0.00001 -0.00093 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.005276 0.000006 NO RMS Displacement 0.000916 0.000004 NO Predicted change in Energy=-7.983559D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751533 -1.690671 2.572951 2 9 0 -3.567072 -1.122311 1.733864 3 9 0 -6.996396 -1.101678 -1.443981 4 8 0 -0.861961 0.285322 -1.251147 5 7 0 -2.133628 2.035412 0.727878 6 7 0 1.550027 -1.021620 0.234369 7 7 0 -1.830851 2.735118 -0.385650 8 7 0 -3.510927 3.735418 0.733049 9 7 0 8.650305 0.929768 -1.678720 10 6 0 -1.553868 -0.209845 -0.133806 11 6 0 -0.884826 -1.560989 0.266642 12 6 0 -1.433261 0.803726 1.027064 13 6 0 -3.028677 -0.454566 -0.474967 14 6 0 -0.802861 -2.514316 -0.926694 15 6 0 0.479138 -1.379461 0.875475 16 6 0 -3.962900 -0.894880 0.463009 17 6 0 -3.504367 -0.246014 -1.771065 18 6 0 2.650988 -0.965260 1.058578 19 6 0 -5.297255 -1.119596 0.169494 20 6 0 -4.835042 -0.458039 -2.116947 21 6 0 -3.136697 2.642249 1.378652 22 6 0 2.403360 -1.296260 2.367774 23 6 0 -5.710466 -0.891782 -1.134285 24 6 0 3.946692 -0.567022 0.491040 25 6 0 -2.686678 3.742641 -0.339372 26 6 0 5.124757 -0.591502 1.252286 27 6 0 4.015590 -0.149899 -0.846070 28 6 0 6.334923 -0.207337 0.700424 29 6 0 5.220783 0.235865 -1.409750 30 6 0 6.389623 0.210031 -0.637313 31 6 0 7.635920 0.606633 -1.211368 32 1 0 -1.526927 -2.006517 1.032654 33 1 0 -0.376015 1.034870 1.180666 34 1 0 -1.850564 0.403935 1.951175 35 1 0 -0.147517 -2.102783 -1.695765 36 1 0 -1.793872 -2.677536 -1.357815 37 1 0 -0.403262 -3.480135 -0.606984 38 1 0 -1.063534 1.238770 -1.314196 39 1 0 -2.796798 0.085206 -2.522761 40 1 0 -5.985801 -1.460034 0.933596 41 1 0 -5.191835 -0.293105 -3.127308 42 1 0 -3.549694 2.263308 2.303224 43 1 0 3.086124 -1.325711 3.204969 44 1 0 -2.707213 4.505116 -1.106038 45 1 0 5.103496 -0.919172 2.286284 46 1 0 3.105715 -0.132031 -1.435275 47 1 0 7.240138 -0.230930 1.297598 48 1 0 5.263251 0.558428 -2.444660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435927 0.000000 3 F 8.747174 4.675403 0.000000 4 O 4.596916 4.267241 6.292237 0.000000 5 N 5.060844 3.610815 6.181005 2.931977 0.000000 6 N 2.560114 5.333228 8.710029 3.119702 4.812308 7 N 5.916894 4.731444 6.521036 2.772964 1.349520 8 N 7.141165 4.960072 6.347083 4.780922 2.187921 9 N 9.345266 12.849943 15.779769 9.543654 11.104385 10 C 3.851526 2.893748 5.668601 1.404413 2.473823 11 C 2.830821 3.088628 6.363056 2.390203 3.834886 12 C 3.658566 2.960123 6.378487 2.405280 1.448129 13 C 5.010763 2.369533 4.135279 2.417550 2.906534 14 C 3.916893 4.081312 6.373618 2.818996 5.020814 15 C 1.747133 4.144245 7.832027 3.015389 4.302289 16 C 5.225994 1.350362 3.589077 3.734572 3.464535 17 C 6.250616 3.613358 3.610181 2.744985 3.650828 18 C 2.535247 6.256592 9.967619 4.386296 5.657379 19 C 6.533802 2.332551 2.343225 4.864550 4.502711 20 C 7.397591 4.108254 2.353424 4.133711 4.648437 21 C 5.942969 3.805694 6.073016 4.200639 1.340860 22 C 1.710611 6.006509 10.145085 5.124481 5.862896 23 C 7.492613 3.587975 1.339247 4.990715 4.982960 24 C 3.975674 7.636073 11.125706 5.185060 6.618085 25 C 7.058598 5.361078 6.577329 4.014223 2.087946 26 C 4.698661 8.721328 12.427892 6.548037 7.736914 27 C 4.971695 8.068359 11.069202 4.913656 6.713105 28 C 6.072963 9.997733 13.532272 7.473050 8.760538 29 C 6.288691 9.431508 12.290226 6.085012 7.867349 30 C 6.760660 10.321501 13.474302 7.277907 8.822787 31 C 8.184953 11.711988 14.733537 8.504046 10.062115 32 H 2.768330 2.331460 6.071866 3.303097 4.098557 33 H 3.261655 3.891311 7.435257 2.590691 2.072512 34 H 3.397777 2.307174 6.346145 3.353546 2.058713 35 H 4.381787 4.941360 6.926237 2.532027 5.190697 36 H 4.785803 3.888629 5.436635 3.107791 5.165019 37 H 3.827234 4.587875 7.058827 3.847599 5.932729 38 H 5.194805 4.597072 6.379138 0.976560 2.439222 39 H 6.458380 4.491133 4.495451 2.323928 3.848344 40 H 6.937748 2.569968 2.608179 5.837218 5.205737 41 H 8.352830 5.192151 2.596887 4.754194 5.443994 42 H 5.848697 3.433204 6.102822 4.875437 2.130468 43 H 2.446009 6.816930 11.104960 6.167639 6.684231 44 H 7.992850 6.361787 7.067350 4.607892 3.129166 45 H 4.429105 8.690522 12.663158 7.039240 7.970832 46 H 4.902795 7.453199 10.148543 3.993812 6.068587 47 H 6.771954 10.852680 14.524233 8.509208 9.660661 48 H 7.112697 9.912595 12.411940 6.246381 8.182927 6 7 8 9 10 6 N 0.000000 7 N 5.091939 0.000000 8 N 6.963573 2.252719 0.000000 9 N 7.608007 10.713821 12.711564 0.000000 10 C 3.229349 2.968661 4.488498 10.383189 0.000000 11 C 2.494087 4.447132 5.930082 10.045249 1.559989 12 C 3.586120 2.425719 3.605268 10.441047 1.545797 13 C 4.667894 3.408350 4.387236 11.822183 1.533409 14 C 3.018657 5.376434 7.010531 10.089083 2.550152 15 C 1.298411 4.884285 6.488674 8.867041 2.553382 16 C 5.519121 4.294501 4.660135 12.923207 2.574665 17 C 5.492744 3.688790 4.703449 12.211758 2.546837 18 C 1.376449 5.988779 7.757031 6.861176 4.435453 19 C 6.848290 5.213728 5.203818 14.217954 3.864271 20 C 6.827548 4.713682 5.240310 13.563651 3.841947 21 C 6.057945 2.196957 1.323582 12.296891 3.595457 22 C 2.314092 6.462344 7.935294 7.768760 4.806022 23 C 7.389508 5.363419 5.453063 14.486069 4.329354 24 C 2.452864 6.712132 8.613108 5.391865 5.547447 25 C 6.401331 1.322757 1.352599 11.757265 4.116754 26 C 3.741638 7.882241 9.672997 4.830584 6.831613 27 C 2.829532 6.535762 8.616134 4.831104 5.615138 28 C 4.876012 8.747426 10.605995 3.509177 7.932777 29 C 4.214125 7.551198 9.647860 3.509340 6.908153 30 C 5.069368 8.603232 10.598449 2.590990 7.970500 31 C 6.463703 9.738173 11.739772 1.162674 9.288701 32 H 3.327901 4.958533 6.082420 10.933863 2.142285 33 H 2.972249 2.731435 4.161850 9.468980 2.159742 34 H 4.067388 3.300841 3.916557 11.122989 2.193604 35 H 2.788545 5.287277 7.162141 9.305822 2.828561 36 H 4.056941 5.499390 6.960314 11.054251 2.765014 37 H 3.250770 6.380937 7.969785 10.127336 3.498941 38 H 3.786570 1.920945 4.051444 9.725586 1.931899 39 H 5.265142 3.538690 4.943109 11.509208 2.709066 40 H 7.580886 6.050067 5.758294 15.058252 4.726982 41 H 7.568640 5.289898 5.827247 13.971351 4.711984 42 H 6.409217 3.225999 2.152686 12.902487 4.004862 43 H 3.358054 7.318437 8.674474 7.739361 5.824268 44 H 7.103914 2.102347 2.149566 11.920750 4.950383 45 H 4.104631 8.281198 9.913931 5.632023 7.119022 46 H 2.449336 5.804476 7.964844 5.650590 4.838552 47 H 5.842346 9.690903 11.473274 3.492027 8.909764 48 H 4.843736 7.700895 9.857854 3.492376 7.239019 11 12 13 14 15 11 C 0.000000 12 C 2.543796 0.000000 13 C 2.523936 2.526806 0.000000 14 C 1.529576 3.901791 3.066086 0.000000 15 C 1.504669 2.906295 3.870903 2.485806 0.000000 16 C 3.155440 3.098788 1.395152 3.813096 4.487387 17 C 3.569791 3.636064 1.396297 3.627161 4.914996 18 C 3.672062 4.450999 5.905181 4.274337 2.218563 19 C 4.435515 4.400573 2.450315 4.831817 5.825174 20 C 4.743649 4.800934 2.441120 4.680114 6.167991 21 C 4.896396 2.530904 3.610794 6.111593 5.431537 22 C 3.911138 4.574615 6.188428 4.755737 2.436495 23 C 5.069244 5.083371 2.796042 5.173036 6.525961 24 C 4.937802 5.577649 7.042839 5.325427 3.582147 25 C 5.634041 3.474971 4.213301 6.560734 6.142815 26 C 6.166562 6.708576 8.335505 6.601653 4.727012 27 C 5.219520 5.840207 7.060612 5.367908 4.120927 28 C 7.358350 7.840512 9.440321 7.675781 5.974507 29 C 6.581598 7.108926 8.330912 6.639362 5.505881 30 C 7.541304 8.019984 9.443115 7.696599 6.304669 31 C 8.915504 9.343419 10.742535 9.001910 7.714857 32 H 1.094332 2.811808 2.633767 2.149692 2.107652 33 H 2.798716 1.093065 3.463547 4.149685 2.579423 34 H 2.762468 1.089934 2.830396 4.230367 3.124923 35 H 2.165226 4.185060 3.536672 1.091011 2.743568 36 H 2.170692 4.235194 2.691794 1.092982 3.440808 37 H 2.162925 4.699199 4.008029 1.093023 2.718298 38 H 3.220192 2.409867 2.726441 3.782031 3.745614 39 H 3.761165 3.869982 2.130394 3.644274 4.942167 40 H 5.145383 5.085171 3.426310 5.606698 6.465702 41 H 5.628210 5.708653 3.426402 5.388838 7.025836 42 H 5.086692 2.870236 3.921307 6.387735 5.616024 43 H 4.945459 5.450011 7.189688 5.797209 3.496542 44 H 6.480970 4.457955 5.009994 7.275380 6.979074 45 H 6.352234 6.876279 8.600733 6.910337 4.856638 46 H 4.567588 5.247957 6.217474 4.605529 3.714102 47 H 8.297407 8.739082 10.423078 8.651656 6.870839 48 H 7.045703 7.546941 8.582652 6.967330 6.137300 16 17 18 19 20 16 C 0.000000 17 C 2.371154 0.000000 18 C 6.641022 6.812679 0.000000 19 C 1.384613 2.782690 7.999304 0.000000 20 C 2.758194 1.391145 8.147508 2.424688 0.000000 21 C 3.745970 4.289284 6.827434 4.503504 4.971456 22 C 6.657214 7.289324 1.372908 8.010188 8.556272 23 C 2.367561 2.385242 8.644534 1.386536 1.385686 24 C 7.916434 7.793488 1.469538 9.266029 9.161459 25 C 4.876388 4.315986 7.253225 5.542148 5.041920 26 C 9.126911 9.149962 2.509333 10.491409 10.515091 27 C 8.119421 7.577243 2.480854 9.418109 8.946719 28 C 10.323480 10.145018 3.778108 11.679969 11.522524 29 C 9.440648 8.745913 3.760211 10.721959 10.104516 30 C 10.469302 9.969173 4.270216 11.789910 11.341462 31 C 11.814851 11.186879 5.698513 13.120734 12.549044 32 H 2.737553 3.856227 4.305794 3.968255 4.823007 33 H 4.135784 4.487757 3.630175 5.466516 5.743340 34 H 2.891976 4.124630 4.789091 4.168359 5.118567 35 H 4.547140 3.836888 4.088030 5.564679 4.985527 36 H 3.346333 3.001478 5.341126 4.127171 3.840724 37 H 4.527632 4.629414 4.292684 5.488737 5.572587 38 H 4.014629 2.893265 4.928029 5.068296 4.212819 39 H 3.351893 1.084162 6.603623 3.866791 2.148078 40 H 2.152436 3.866077 8.651852 1.083442 3.410873 41 H 3.842238 2.165446 8.915341 3.400457 1.084128 42 H 3.678489 4.785246 7.100792 4.364724 5.347500 43 H 7.575797 8.328340 2.219519 8.918388 9.582303 44 H 5.761824 4.863224 7.957442 6.322395 5.493860 45 H 9.247943 9.539944 2.743024 10.615865 10.880056 46 H 7.358718 6.619587 2.668398 8.611647 7.976627 47 H 11.253685 11.174136 4.653672 12.619373 12.550724 48 H 9.782050 8.830175 4.627982 11.007900 10.154611 21 22 23 24 25 21 C 0.000000 22 C 6.868947 0.000000 23 C 5.042669 8.846592 0.000000 24 C 7.826984 2.536887 9.798360 0.000000 25 C 2.089255 7.656869 5.590444 7.953891 0.000000 26 C 8.872696 3.024401 11.099007 1.402830 9.073957 27 C 7.993791 3.773887 9.758567 1.402355 7.767176 28 C 9.914218 4.407153 12.203525 2.424224 9.903171 29 C 9.133090 4.955297 10.992710 2.425064 8.716142 30 C 10.036462 5.214380 12.160310 2.800876 9.744093 31 C 11.265044 6.618984 13.430459 4.229191 10.823630 32 H 4.931744 4.211195 4.841514 5.685595 6.023313 33 H 3.200661 3.816846 6.125957 4.661270 3.870621 34 H 2.644233 4.600009 5.108600 6.056643 4.134326 35 H 6.395511 4.865161 5.720856 4.889092 6.515837 36 H 6.131193 5.779679 4.310289 6.389571 6.561479 37 H 6.992710 4.636337 5.928240 5.349204 7.579848 38 H 3.676845 5.657086 5.115232 5.623355 3.139149 39 H 4.677074 7.270999 3.372215 7.415056 4.261003 40 H 5.014398 8.512444 2.162141 9.982372 6.290667 41 H 5.757045 9.428108 2.144652 9.832606 5.507780 42 H 1.081201 6.936393 5.141984 8.215266 3.149053 43 H 7.602871 1.080708 9.818219 2.946455 8.460248 44 H 3.135030 8.475924 6.176312 8.517728 1.081465 45 H 9.022655 2.727558 11.342082 2.164511 9.450576 46 H 7.387998 4.038801 8.853974 2.146427 7.054495 47 H 10.767563 5.067014 13.193518 3.407386 10.817144 48 H 9.461456 5.897318 11.146419 3.408562 8.818890 26 27 28 29 30 26 C 0.000000 27 C 2.414200 0.000000 28 C 1.384426 2.788233 0.000000 29 C 2.789300 1.385293 2.427050 0.000000 30 C 2.411001 2.410220 1.402401 1.401254 0.000000 31 C 3.716323 3.716527 2.451548 2.451472 1.428316 32 H 6.804072 6.139717 8.071933 7.518324 8.388900 33 H 5.736611 4.979713 6.841812 6.218747 7.054025 34 H 7.080568 6.522505 8.303025 7.831220 8.639361 35 H 6.226704 4.676237 7.166342 5.862569 7.014530 36 H 7.683202 6.356154 8.741598 7.595788 8.707857 37 H 6.508462 5.538401 7.604186 6.788443 7.730558 38 H 6.944902 5.286307 7.803017 6.364557 7.554205 39 H 8.801133 7.019630 9.688283 8.095869 9.378744 40 H 11.149010 10.242631 12.386438 11.573887 12.586024 41 H 11.211688 9.486898 12.145988 10.566571 11.856787 42 H 9.192416 8.542550 10.314005 9.737452 10.566586 43 H 2.916857 4.319416 4.251846 5.318921 5.294784 44 H 9.637270 8.181249 10.355227 9.009543 10.070744 45 H 1.084883 3.403963 2.130275 3.874085 3.387719 46 H 3.392732 1.084138 3.872295 2.146977 3.396734 47 H 2.146369 3.872930 1.084706 3.409608 2.159098 48 H 3.874136 2.147993 3.409755 1.084845 2.157915 31 32 33 34 35 31 C 0.000000 32 H 9.788869 0.000000 33 H 8.372354 3.255232 0.000000 34 H 10.001807 2.599750 1.779341 0.000000 35 H 8.255753 3.058808 4.262737 4.741748 0.000000 36 H 9.986401 2.497172 4.715523 4.521957 1.776243 37 H 9.038551 2.474386 4.856099 4.870817 1.774245 38 H 8.722996 4.031665 2.595880 3.461071 3.485779 39 H 10.527737 4.316116 4.525199 4.584000 3.534107 40 H 13.943575 4.493330 6.144533 4.648660 6.435234 41 H 13.001217 5.802811 6.596535 6.118901 5.547017 42 H 11.841237 4.892581 3.583495 2.543276 6.828578 43 H 6.628622 5.144190 4.653660 5.379085 5.922623 44 H 11.053943 6.954742 4.765093 5.186529 7.110847 45 H 4.579828 6.834940 5.921631 7.086738 6.695579 46 H 4.595489 5.573664 4.508575 6.026608 3.812510 47 H 2.674521 8.948984 7.721509 9.136250 8.187887 48 H 2.674489 8.048426 6.720960 8.363826 6.076125 36 37 38 39 40 36 H 0.000000 37 H 1.772487 0.000000 38 H 3.984061 4.817070 0.000000 39 H 3.161598 4.702220 2.407394 0.000000 40 H 4.930025 6.133428 6.046886 4.950142 0.000000 41 H 4.512512 6.280097 4.762025 2.498959 4.299192 42 H 6.395159 7.166344 4.507372 5.348001 4.655510 43 H 6.816215 5.598959 6.649742 8.331047 9.352914 44 H 7.244865 8.325952 3.662517 4.642277 7.105790 45 H 7.996561 6.727102 7.460055 9.303243 11.184579 46 H 5.521915 4.920242 4.390488 6.005787 9.488456 47 H 9.728846 8.520934 8.827935 10.744076 13.287914 48 H 7.839367 7.196972 6.462895 8.074307 11.917549 41 42 43 44 45 41 H 0.000000 42 H 6.222744 0.000000 43 H 10.473233 7.597914 0.000000 44 H 5.769038 4.166358 9.281491 0.000000 45 H 11.648724 9.219879 2.253673 10.096431 0.000000 46 H 8.469843 8.000531 4.791358 7.443229 4.296594 47 H 13.196121 11.119936 4.700259 11.276408 2.452838 48 H 10.511895 10.154655 6.340991 8.994251 4.958896 46 47 48 46 H 0.000000 47 H 4.956998 0.000000 48 H 2.480031 4.305306 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757751 0.0624372 0.0596347 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6907092590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000002 -0.000067 0.000022 Rot= 1.000000 -0.000030 -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= 41850675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1457. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2309 2048. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3012. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2575 200. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091515 A.U. after 7 cycles NFock= 7 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 -0.000017505 -0.000002721 -0.000042403 2 9 0.000005294 -0.000000795 -0.000008844 3 9 -0.000023785 -0.000001967 -0.000003309 4 8 0.000003652 -0.000005952 -0.000018839 5 7 -0.000004186 0.000029365 0.000063860 6 7 0.000014529 0.000001296 0.000015749 7 7 -0.000004726 0.000004892 0.000000631 8 7 0.000031587 -0.000003569 -0.000008705 9 7 -0.000024866 -0.000010854 0.000019844 10 6 0.000008759 -0.000040568 0.000030687 11 6 -0.000003523 0.000033084 -0.000011602 12 6 -0.000004380 -0.000008957 -0.000025773 13 6 -0.000007557 0.000004702 -0.000040021 14 6 -0.000003713 -0.000001334 -0.000003229 15 6 0.000004609 -0.000002579 0.000032019 16 6 0.000011087 -0.000005607 0.000033720 17 6 0.000016178 0.000004937 0.000017066 18 6 -0.000016155 0.000008116 -0.000015182 19 6 -0.000022773 0.000001565 -0.000020112 20 6 -0.000027163 -0.000006736 0.000004077 21 6 -0.000001475 -0.000040816 -0.000031520 22 6 0.000011787 -0.000008830 0.000009704 23 6 0.000043995 0.000010137 0.000008569 24 6 0.000005640 -0.000004382 -0.000007372 25 6 -0.000019539 0.000012523 0.000007282 26 6 0.000004344 0.000011937 -0.000020389 27 6 -0.000004788 -0.000008789 0.000010537 28 6 -0.000030346 -0.000005765 -0.000010739 29 6 0.000011543 -0.000001537 0.000016629 30 6 0.000002456 -0.000003707 0.000010438 31 6 0.000032757 0.000024370 -0.000041063 32 1 0.000002650 -0.000011242 0.000007129 33 1 0.000002694 -0.000002197 0.000000174 34 1 -0.000001517 -0.000004463 0.000011624 35 1 -0.000003039 0.000004048 0.000001007 36 1 -0.000006170 0.000001416 -0.000005763 37 1 0.000001181 -0.000002464 -0.000007086 38 1 0.000003541 0.000018081 -0.000003537 39 1 0.000002516 0.000003301 0.000003907 40 1 0.000005564 -0.000001664 0.000002619 41 1 0.000002126 0.000004706 0.000003776 42 1 -0.000003463 0.000007702 0.000012279 43 1 0.000002354 -0.000005959 -0.000005204 44 1 -0.000002315 0.000004938 0.000007790 45 1 0.000001073 -0.000003651 0.000008109 46 1 -0.000002187 0.000003166 -0.000003951 47 1 0.000003897 -0.000001072 -0.000000955 48 1 -0.000000638 0.000003896 -0.000003624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063860 RMS 0.000015704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035334 RMS 0.000008021 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= -9.16D-08 DEPred=-7.98D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.86D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00098 0.00317 0.00374 0.00461 0.00719 Eigenvalues --- 0.00816 0.01005 0.01292 0.01510 0.01686 Eigenvalues --- 0.01729 0.01800 0.01963 0.02000 0.02062 Eigenvalues --- 0.02073 0.02136 0.02142 0.02170 0.02178 Eigenvalues --- 0.02181 0.02182 0.02196 0.02211 0.02215 Eigenvalues --- 0.02238 0.02245 0.02270 0.02275 0.02283 Eigenvalues --- 0.02407 0.02510 0.02558 0.02745 0.02886 Eigenvalues --- 0.03524 0.03899 0.04886 0.04947 0.05389 Eigenvalues --- 0.05622 0.05695 0.05828 0.05900 0.06177 Eigenvalues --- 0.06800 0.08035 0.08673 0.09375 0.12764 Eigenvalues --- 0.14680 0.15881 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16048 0.16083 0.16207 0.16345 0.17110 Eigenvalues --- 0.17789 0.18919 0.20703 0.21990 0.22331 Eigenvalues --- 0.22667 0.23391 0.23543 0.23853 0.24188 Eigenvalues --- 0.24349 0.24777 0.24841 0.24983 0.24996 Eigenvalues --- 0.25040 0.25194 0.25500 0.25964 0.26235 Eigenvalues --- 0.27598 0.27974 0.29246 0.29975 0.30882 Eigenvalues --- 0.31871 0.33427 0.33726 0.34377 0.34455 Eigenvalues --- 0.34486 0.34501 0.34723 0.34786 0.35199 Eigenvalues --- 0.35397 0.35405 0.35471 0.35479 0.35535 Eigenvalues --- 0.35615 0.35659 0.35856 0.35920 0.36011 Eigenvalues --- 0.36448 0.41223 0.41682 0.42376 0.42831 Eigenvalues --- 0.43098 0.43368 0.45349 0.46315 0.46482 Eigenvalues --- 0.46770 0.47114 0.47551 0.47637 0.47815 Eigenvalues --- 0.48113 0.48800 0.49334 0.50234 0.52501 Eigenvalues --- 0.53354 0.54775 0.56929 0.60656 0.60990 Eigenvalues --- 0.64062 0.66272 1.27942 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.00105852D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 2.50023 -1.13304 -0.26560 -0.10159 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00194471 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30160 -0.00004 0.00024 -0.00014 0.00010 3.30171 R2 3.23259 0.00001 -0.00009 0.00004 -0.00005 3.23253 R3 2.55181 -0.00001 0.00006 -0.00003 0.00004 2.55185 R4 2.53081 0.00002 -0.00003 0.00004 0.00001 2.53082 R5 2.65396 0.00003 -0.00014 0.00008 -0.00006 2.65390 R6 1.84543 0.00002 -0.00005 0.00004 -0.00001 1.84542 R7 2.55022 0.00002 -0.00004 0.00002 -0.00002 2.55020 R8 2.73657 0.00002 -0.00002 0.00003 0.00001 2.73658 R9 2.53386 -0.00002 0.00002 -0.00003 -0.00001 2.53385 R10 2.45364 -0.00000 -0.00006 0.00001 -0.00005 2.45359 R11 2.60111 -0.00002 0.00010 -0.00005 0.00005 2.60116 R12 2.49965 0.00000 -0.00004 0.00002 -0.00002 2.49963 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55604 -0.00003 0.00008 -0.00006 0.00003 2.55607 R15 2.19713 -0.00003 0.00002 -0.00002 -0.00000 2.19713 R16 2.94795 -0.00002 0.00005 -0.00007 -0.00002 2.94793 R17 2.92113 0.00000 -0.00004 0.00002 -0.00002 2.92111 R18 2.89772 -0.00001 -0.00003 0.00000 -0.00002 2.89770 R19 2.89048 0.00000 -0.00002 0.00001 -0.00001 2.89047 R20 2.84341 -0.00000 -0.00003 0.00000 -0.00003 2.84338 R21 2.06799 0.00001 -0.00000 0.00001 0.00001 2.06799 R22 2.06559 0.00000 0.00001 -0.00000 0.00001 2.06560 R23 2.05968 0.00001 -0.00001 0.00002 0.00001 2.05969 R24 2.63645 0.00000 -0.00010 0.00004 -0.00006 2.63639 R25 2.63862 -0.00002 0.00009 -0.00005 0.00004 2.63866 R26 2.06171 -0.00000 0.00001 -0.00001 0.00001 2.06172 R27 2.06544 0.00001 0.00001 0.00001 0.00002 2.06545 R28 2.06551 0.00000 0.00001 -0.00000 0.00001 2.06552 R29 2.61654 0.00001 0.00005 -0.00000 0.00005 2.61659 R30 2.62888 0.00001 -0.00006 0.00003 -0.00003 2.62885 R31 2.04877 0.00000 -0.00001 0.00000 -0.00000 2.04876 R32 2.59442 0.00001 -0.00003 0.00002 -0.00001 2.59441 R33 2.77702 0.00000 -0.00004 0.00001 -0.00002 2.77700 R34 2.62017 -0.00001 -0.00005 0.00000 -0.00005 2.62012 R35 2.04741 -0.00000 -0.00001 0.00000 -0.00001 2.04740 R36 2.61857 -0.00001 0.00007 -0.00003 0.00004 2.61861 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04317 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04224 -0.00000 -0.00000 -0.00000 -0.00001 2.04224 R40 2.65096 -0.00001 0.00001 -0.00000 0.00000 2.65097 R41 2.65007 -0.00001 -0.00001 -0.00001 -0.00002 2.65005 R42 2.04367 0.00000 -0.00000 0.00000 -0.00000 2.04367 R43 2.61619 -0.00001 0.00004 -0.00003 0.00001 2.61620 R44 2.05013 0.00001 -0.00001 0.00002 0.00001 2.05014 R45 2.61783 0.00001 0.00000 0.00000 0.00001 2.61783 R46 2.04872 0.00000 0.00001 0.00000 0.00001 2.04873 R47 2.65015 -0.00001 -0.00003 0.00000 -0.00003 2.65013 R48 2.04980 0.00000 -0.00002 0.00001 -0.00000 2.04979 R49 2.64799 -0.00001 0.00001 -0.00001 -0.00001 2.64798 R50 2.05006 0.00000 -0.00002 0.00001 -0.00001 2.05005 R51 2.69913 0.00002 0.00000 0.00002 0.00002 2.69915 A1 1.56374 0.00000 -0.00004 0.00002 -0.00003 1.56372 A2 1.86911 0.00001 0.00012 0.00005 0.00017 1.86928 A3 2.09781 -0.00001 -0.00004 -0.00003 -0.00007 2.09774 A4 1.91097 -0.00001 0.00003 -0.00003 -0.00000 1.91097 A5 2.27372 0.00002 0.00003 0.00004 0.00008 2.27380 A6 1.95554 0.00001 0.00006 -0.00001 0.00004 1.95558 A7 1.79353 0.00001 0.00001 0.00001 0.00002 1.79354 A8 1.79143 0.00002 -0.00002 0.00000 -0.00001 1.79142 A9 1.87372 -0.00000 0.00007 -0.00002 0.00005 1.87378 A10 1.90483 0.00000 0.00011 0.00002 0.00014 1.90497 A11 1.93168 0.00000 -0.00004 0.00001 -0.00003 1.93165 A12 1.91949 0.00001 -0.00013 0.00006 -0.00006 1.91943 A13 1.90855 -0.00000 -0.00004 -0.00001 -0.00005 1.90850 A14 1.92492 -0.00001 0.00002 -0.00007 -0.00005 1.92487 A15 1.94178 -0.00001 0.00006 -0.00008 -0.00001 1.94177 A16 1.96942 0.00000 0.00002 0.00003 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0.00001 -0.00003 0.00003 D96 -3.14011 0.00000 -0.00008 0.00005 -0.00003 -3.14014 D97 3.14080 -0.00000 0.00000 0.00001 0.00002 3.14082 D98 -0.00223 -0.00000 0.00005 -0.00003 0.00002 -0.00221 D99 -0.00214 0.00000 0.00000 0.00003 0.00003 -0.00211 D100 3.13802 0.00000 0.00005 -0.00002 0.00003 3.13805 D101 -3.13713 -0.00000 -0.00019 0.00001 -0.00019 -3.13731 D102 0.01111 -0.00000 -0.00044 0.00001 -0.00043 0.01068 D103 0.00416 -0.00000 -0.00020 0.00000 -0.00020 0.00395 D104 -3.13079 -0.00000 -0.00045 0.00001 -0.00045 -3.13124 D105 3.13802 0.00000 0.00015 -0.00001 0.00014 3.13816 D106 -0.00171 -0.00000 0.00013 -0.00001 0.00012 -0.00160 D107 -0.00327 0.00000 0.00016 -0.00000 0.00016 -0.00311 D108 3.14018 0.00000 0.00014 -0.00000 0.00014 3.14032 D109 -0.00221 0.00000 0.00009 0.00002 0.00011 -0.00210 D110 -3.14056 -0.00000 -0.00001 -0.00001 -0.00002 -3.14058 D111 3.13285 0.00000 0.00034 0.00001 0.00035 3.13320 D112 -0.00551 0.00000 0.00023 -0.00002 0.00022 -0.00529 D113 0.00045 -0.00000 -0.00001 -0.00001 -0.00002 0.00043 D114 -3.13993 -0.00000 -0.00006 0.00001 -0.00006 -3.13999 D115 3.14016 -0.00000 0.00002 -0.00001 0.00000 3.14016 D116 -0.00022 -0.00000 -0.00004 0.00000 -0.00003 -0.00026 D117 -0.00069 -0.00000 0.00006 -0.00003 0.00003 -0.00066 D118 -3.14100 -0.00000 0.00002 -0.00004 -0.00003 -3.14103 D119 3.13768 0.00000 0.00017 -0.00000 0.00016 3.13784 D120 -0.00264 0.00000 0.00012 -0.00002 0.00010 -0.00253 D121 0.00156 -0.00000 -0.00010 0.00003 -0.00008 0.00148 D122 -3.14131 0.00000 -0.00006 0.00004 -0.00001 -3.14133 D123 -3.14124 -0.00000 -0.00005 0.00001 -0.00004 -3.14128 D124 -0.00093 0.00000 -0.00000 0.00002 0.00002 -0.00091 Item Value Threshold Converged? Maximum Force 0.000035 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.012235 0.000006 NO RMS Displacement 0.001945 0.000004 NO Predicted change in Energy=-9.489897D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751350 -1.692534 2.572152 2 9 0 -3.566566 -1.123690 1.733688 3 9 0 -6.996947 -1.101353 -1.443037 4 8 0 -0.862439 0.285192 -1.251625 5 7 0 -2.132912 2.035306 0.727941 6 7 0 1.549804 -1.021604 0.234083 7 7 0 -1.829236 2.735389 -0.385090 8 7 0 -3.509203 3.736127 0.733374 9 7 0 8.650097 0.930493 -1.678213 10 6 0 -1.554008 -0.210047 -0.134145 11 6 0 -0.885013 -1.561299 0.265973 12 6 0 -1.433093 0.803249 1.026917 13 6 0 -3.028916 -0.454644 -0.474913 14 6 0 -0.803108 -2.514335 -0.927594 15 6 0 0.478946 -1.380037 0.874858 16 6 0 -3.962810 -0.895532 0.463072 17 6 0 -3.505065 -0.245307 -1.770737 18 6 0 2.650751 -0.965613 1.058382 19 6 0 -5.297279 -1.120150 0.169882 20 6 0 -4.835832 -0.457183 -2.116289 21 6 0 -3.136018 2.642316 1.378491 22 6 0 2.403077 -1.297662 2.367298 23 6 0 -5.710930 -0.891580 -1.133596 24 6 0 3.946413 -0.566935 0.491091 25 6 0 -2.684522 3.743353 -0.338734 26 6 0 5.123851 -0.587918 1.253413 27 6 0 4.015949 -0.152908 -0.846938 28 6 0 6.334003 -0.203584 0.701623 29 6 0 5.221122 0.233038 -1.410543 30 6 0 6.389345 0.210552 -0.637076 31 6 0 7.635637 0.607345 -1.211039 32 1 0 -1.527134 -2.007006 1.031869 33 1 0 -0.375780 1.033976 1.180709 34 1 0 -1.850637 0.403384 1.950893 35 1 0 -0.147999 -2.102503 -1.696709 36 1 0 -1.794170 -2.677675 -1.358575 37 1 0 -0.403234 -3.480155 -0.608213 38 1 0 -1.063005 1.238889 -1.314003 39 1 0 -2.797770 0.086442 -2.522454 40 1 0 -5.985504 -1.461064 0.934056 41 1 0 -5.192975 -0.291634 -3.126423 42 1 0 -3.549686 2.263063 2.302637 43 1 0 3.085827 -1.327944 3.204471 44 1 0 -2.704257 4.506272 -1.104977 45 1 0 5.102161 -0.912740 2.288305 46 1 0 3.106555 -0.137610 -1.436964 47 1 0 7.238701 -0.224455 1.299677 48 1 0 5.264053 0.553134 -2.446195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435201 0.000000 3 F 8.746847 4.675424 0.000000 4 O 4.597497 4.267241 6.292164 0.000000 5 N 5.061311 3.611944 6.181473 2.931839 0.000000 6 N 2.560125 5.332587 8.710112 3.119930 4.811548 7 N 5.917027 4.732867 6.522659 2.772912 1.349509 8 N 7.141693 4.962030 6.348413 4.780641 2.187922 9 N 9.345377 12.849420 15.780167 9.543937 11.103309 10 C 3.851816 2.893775 5.668616 1.404383 2.473849 11 C 2.830789 3.088109 6.363019 2.390219 3.834871 12 C 3.659026 2.960461 6.378452 2.405365 1.448135 13 C 5.010727 2.369516 4.135307 2.417491 2.906808 14 C 3.916621 4.080811 6.373840 2.818842 5.020798 15 C 1.747188 4.143606 7.831940 3.015664 4.302086 16 C 5.225584 1.350381 3.589095 3.734514 3.465327 17 C 6.250777 3.613354 3.610186 2.744882 3.650670 18 C 2.535278 6.255882 9.967628 4.386702 5.656690 19 C 6.533332 2.332566 2.343231 4.864511 4.503504 20 C 7.397579 4.108234 2.353431 4.133596 4.648432 21 C 5.943684 3.807142 6.073125 4.200321 1.340857 22 C 1.710582 6.005695 10.144833 5.125000 5.862709 23 C 7.492340 3.587964 1.339253 4.990650 4.983392 24 C 3.975703 7.635371 11.125807 5.185387 6.617095 25 C 7.058848 5.362932 6.579336 4.014004 2.087940 26 C 4.698725 8.720153 12.427719 6.547764 7.734212 27 C 4.971743 8.068245 11.069722 4.914710 6.713941 28 C 6.073044 9.996650 13.532175 7.472808 8.757965 29 C 6.288764 9.431350 12.290763 6.085860 7.867852 30 C 6.760760 10.320896 13.474549 7.278160 8.821670 31 C 8.185071 11.711416 14.733838 8.504277 10.060977 32 H 2.768186 2.330683 6.071591 3.303080 4.098735 33 H 3.261962 3.891327 7.435289 2.591093 2.072479 34 H 3.398407 2.307281 6.345668 3.353598 2.058751 35 H 4.381789 4.940880 6.926380 2.531721 5.190401 36 H 4.785477 3.888232 5.436986 3.107756 5.165316 37 H 3.826666 4.587385 7.059227 3.847426 5.932740 38 H 5.194932 4.597610 6.380051 0.976553 2.438958 39 H 6.458793 4.491125 4.495451 2.323793 3.847750 40 H 6.937012 2.569920 2.608253 5.837158 5.206683 41 H 8.352920 5.192128 2.596872 4.754065 5.443781 42 H 5.849641 3.434251 6.101883 4.875043 2.130443 43 H 2.445923 6.816103 11.104639 6.168290 6.684301 44 H 7.992977 6.363809 7.070144 4.607744 3.129169 45 H 4.429245 8.689013 12.662816 7.038651 7.966931 46 H 4.902835 7.453585 10.149364 3.995751 6.071276 47 H 6.772014 10.851303 14.523949 8.508663 9.657148 48 H 7.112757 9.912769 12.412726 6.247615 8.184562 6 7 8 9 10 6 N 0.000000 7 N 5.090804 0.000000 8 N 6.962676 2.252715 0.000000 9 N 7.608004 10.711966 12.709677 0.000000 10 C 3.229222 2.968891 4.488615 10.383099 0.000000 11 C 2.494117 4.447131 5.930225 10.045258 1.559979 12 C 3.585576 2.425666 3.605298 10.440529 1.545786 13 C 4.667847 3.409343 4.387847 11.822262 1.533396 14 C 3.018930 5.376510 7.010709 10.089270 2.550129 15 C 1.298385 4.883841 6.488489 8.867041 2.553403 16 C 5.518808 4.295941 4.661662 12.923037 2.574662 17 C 5.493054 3.689576 4.703446 12.212248 2.546821 18 C 1.376477 5.987597 7.756096 6.861219 4.435426 19 C 6.848093 5.215410 5.205590 14.217942 3.864297 20 C 6.827823 4.714784 5.240646 13.564211 3.841918 21 C 6.057302 2.196943 1.323581 12.295783 3.595384 22 C 2.314063 6.461704 7.934973 7.768918 4.806105 23 C 7.389568 5.364953 5.454251 14.486395 4.329363 24 C 2.452858 6.710526 8.611693 5.391921 5.547335 25 C 6.400192 1.322745 1.352614 11.754998 4.116951 26 C 3.741782 7.878736 9.669407 4.830571 6.830953 27 C 2.829330 6.536187 8.616837 4.831160 5.615671 28 C 4.876095 8.743968 10.602407 3.509137 7.932167 29 C 4.213965 7.551216 9.648139 3.509410 6.908539 30 C 5.069348 8.601359 10.596653 2.591000 7.970365 31 C 6.463684 9.736251 11.737865 1.162672 9.288564 32 H 3.327916 4.958765 6.082868 10.933868 2.142283 33 H 2.971428 2.731129 4.161739 9.468400 2.159781 34 H 4.067066 3.300836 3.916679 11.122664 2.193551 35 H 2.789056 5.286975 7.161885 9.306229 2.828402 36 H 4.057252 5.500016 6.960923 11.054581 2.765158 37 H 3.250891 6.380929 7.970046 10.127266 3.498947 38 H 3.785918 1.920808 4.051152 9.724819 1.931984 39 H 5.265707 3.538829 4.942343 11.509944 2.709035 40 H 7.580498 6.051854 5.760481 15.058031 4.726971 41 H 7.569077 5.290796 5.827176 13.972170 4.711949 42 H 6.408803 3.225975 2.152707 12.901845 4.004610 43 H 3.358037 7.318023 8.674420 7.739654 5.824442 44 H 7.102642 2.102361 2.149556 11.917891 4.950681 45 H 4.104987 8.276482 9.908853 5.631929 7.118050 46 H 2.448942 5.807116 7.967713 5.650655 4.839776 47 H 5.842472 9.686412 11.468406 3.491958 8.908860 48 H 4.843484 7.702281 9.859570 3.492490 7.239750 11 12 13 14 15 11 C 0.000000 12 C 2.543721 0.000000 13 C 2.523870 2.526745 0.000000 14 C 1.529572 3.901713 3.066181 0.000000 15 C 1.504653 2.906158 3.870831 2.485786 0.000000 16 C 3.155144 3.098911 1.395118 3.812898 4.487038 17 C 3.569971 3.635850 1.396316 3.627664 4.915193 18 C 3.672108 4.450578 5.905142 4.274551 2.218595 19 C 4.435306 4.400671 2.450332 4.831746 5.824887 20 C 4.743756 4.800736 2.441120 4.680570 6.168102 21 C 4.896437 2.530953 3.610780 6.111591 5.431476 22 C 3.911087 4.574566 6.188327 4.755653 2.436482 23 C 5.069201 5.083321 2.796064 5.173247 6.525875 24 C 4.937825 5.577060 7.042797 5.325692 3.582142 25 C 5.634114 3.474951 4.214301 6.560879 6.142431 26 C 6.166762 6.706725 8.335016 6.602782 4.727145 27 C 5.219345 5.841029 7.061131 5.367136 4.120778 28 C 7.358489 7.838833 9.439890 7.676736 5.974591 29 C 6.581431 7.109496 8.331353 6.638724 5.505752 30 C 7.541302 8.019395 9.443115 7.696805 6.304660 31 C 8.915495 9.342842 10.742551 9.002092 7.714848 32 H 1.094336 2.811833 2.633547 2.149673 2.107629 33 H 2.798484 1.093068 3.463554 4.149466 2.579062 34 H 2.762492 1.089938 2.830033 4.230377 3.124963 35 H 2.165228 4.184854 3.536652 1.091014 2.743715 36 H 2.170719 4.235302 2.692086 1.092990 3.440806 37 H 2.162942 4.699129 4.008203 1.093029 2.718131 38 H 3.220103 2.409700 2.727074 3.782004 3.745330 39 H 3.761518 3.869650 2.130405 3.645037 4.942586 40 H 5.145036 5.085291 3.426293 5.606456 6.465229 41 H 5.628405 5.708390 3.426402 5.389451 7.026063 42 H 5.086672 2.870276 3.920704 6.387614 5.616102 43 H 4.945381 5.450171 7.189618 5.797008 3.496518 44 H 6.481093 4.457937 5.011294 7.275627 6.978621 45 H 6.352693 6.873519 8.599979 6.912259 4.856987 46 H 4.567220 5.250174 6.218525 4.603667 3.713822 47 H 8.297615 8.736737 10.422385 8.653033 6.870962 48 H 7.045402 7.548300 8.583409 6.966058 6.137083 16 17 18 19 20 16 C 0.000000 17 C 2.371123 0.000000 18 C 6.640670 6.812989 0.000000 19 C 1.384637 2.782693 7.999031 0.000000 20 C 2.758155 1.391129 8.147759 2.424672 0.000000 21 C 3.746724 4.288612 6.826882 4.504213 4.970889 22 C 6.656749 7.289507 1.372901 8.009721 8.556329 23 C 2.367549 2.385259 8.644534 1.386509 1.385706 24 C 7.916096 7.793833 1.469525 9.265801 9.161785 25 C 4.878131 4.316634 7.251996 5.544263 5.043048 26 C 9.126154 9.149921 2.509365 10.490818 10.515098 27 C 8.119619 7.578099 2.480826 9.418369 8.947506 28 C 10.322793 10.145026 3.778136 11.679450 11.522593 29 C 9.440800 8.746707 3.760208 10.722202 10.105286 30 C 10.469043 9.969570 4.270250 11.789789 11.341893 31 C 11.814621 11.187292 5.698558 13.120651 12.549511 32 H 2.737046 3.856215 4.305802 3.967811 4.822897 33 H 4.135794 4.487763 3.629492 5.466551 5.743328 34 H 2.891724 4.124131 4.788864 4.168033 5.118001 35 H 4.546891 3.837257 4.088526 5.564554 4.985870 36 H 3.346257 3.002241 5.341364 4.127207 3.841409 37 H 4.527528 4.630017 4.292701 5.488782 5.573202 38 H 4.015298 2.893976 4.927477 5.069127 4.213615 39 H 3.351859 1.084159 6.604210 3.866792 2.148068 40 H 2.152427 3.866077 8.651349 1.083439 3.410884 41 H 3.842196 2.165427 8.915766 3.400433 1.084126 42 H 3.678504 4.783961 7.100559 4.364500 5.346103 43 H 7.575324 8.328544 2.219520 8.917868 9.582348 44 H 5.763872 4.864363 7.955989 6.325002 5.495657 45 H 9.246917 9.539687 2.743158 10.615041 10.879876 46 H 7.359382 6.620915 2.668352 8.612303 7.977789 47 H 11.252737 11.173914 4.653689 12.618616 12.550590 48 H 9.782508 8.831261 4.627959 11.008427 10.155651 21 22 23 24 25 21 C 0.000000 22 C 6.868969 0.000000 23 C 5.042735 8.846371 0.000000 24 C 7.826084 2.536927 9.798433 0.000000 25 C 2.089256 7.656246 5.592276 7.952138 0.000000 26 C 8.869921 3.024415 11.098762 1.402831 9.070035 27 C 7.994775 3.774007 9.759097 1.402346 7.767589 28 C 9.911538 4.407228 12.203351 2.424238 9.899214 29 C 9.133735 4.955452 10.993236 2.425088 8.716094 30 C 10.035363 5.214529 12.160505 2.800922 9.741907 31 C 11.263894 6.619156 13.430697 4.229250 10.821328 32 H 4.932023 4.211069 4.841236 5.685593 6.023681 33 H 3.200748 3.816619 6.125978 4.660455 3.870364 34 H 2.644364 4.600112 5.108118 6.056263 4.134386 35 H 6.395186 4.865378 5.720982 4.889647 6.515526 36 H 6.131426 5.779572 4.310657 6.389897 6.562195 37 H 6.992835 4.635981 5.928607 5.349276 7.579971 38 H 3.676480 5.656836 5.116117 5.622600 3.138918 39 H 4.675925 7.271467 3.372233 7.415684 4.260805 40 H 5.015458 8.511708 2.162149 9.981917 6.293046 41 H 5.756160 9.428312 2.144661 9.833138 5.508599 42 H 1.081203 6.936738 5.141055 8.214748 3.149064 43 H 7.603191 1.080705 9.817952 2.946553 8.459863 44 H 3.135022 8.475093 6.178811 8.515648 1.081463 45 H 9.018524 2.727537 11.341640 2.164558 9.445262 46 H 7.390838 4.038937 8.854860 2.146411 7.057234 47 H 10.763799 5.067035 13.193135 3.407383 10.811949 48 H 9.463302 5.897486 11.147213 3.408574 8.820359 26 27 28 29 30 26 C 0.000000 27 C 2.414157 0.000000 28 C 1.384432 2.788186 0.000000 29 C 2.789282 1.385297 2.427012 0.000000 30 C 2.411012 2.410219 1.402386 1.401250 0.000000 31 C 3.716348 3.716544 2.451558 2.451487 1.428328 32 H 6.804300 6.139492 8.072104 7.518121 8.388897 33 H 5.734263 4.980695 6.839756 6.219438 7.053318 34 H 7.079028 6.523354 8.301651 7.831861 8.638985 35 H 6.228129 4.675627 7.167582 5.862090 7.014978 36 H 7.684308 6.355604 8.742582 7.595345 8.708176 37 H 6.509943 5.536852 7.605389 6.787114 7.730542 38 H 6.943057 5.286872 7.801231 6.364850 7.553359 39 H 8.801365 7.020784 9.688553 8.096942 9.379400 40 H 11.148190 10.242669 12.385698 11.573919 12.585692 41 H 11.211942 9.487864 12.146312 10.567542 11.857452 42 H 9.190169 8.543744 10.311881 9.738367 10.565938 43 H 2.916815 4.319693 4.251950 5.319258 5.295062 44 H 9.632863 8.181424 10.350685 9.009191 10.068055 45 H 1.084888 3.403961 2.130234 3.874073 3.387696 46 H 3.392697 1.084141 3.872251 2.146968 3.396726 47 H 2.146353 3.872880 1.084704 3.409577 2.159085 48 H 3.874113 2.147995 3.409717 1.084840 2.157905 31 32 33 34 35 31 C 0.000000 32 H 9.788863 0.000000 33 H 8.371695 3.255049 0.000000 34 H 10.001440 2.599854 1.779335 0.000000 35 H 8.256158 3.058802 4.262501 4.741671 0.000000 36 H 9.986710 2.497064 4.715522 4.522023 1.776242 37 H 9.038501 2.474508 4.855757 4.870921 1.774230 38 H 8.722145 4.031671 2.595738 3.460921 3.485484 39 H 10.528396 4.316277 4.525182 4.583486 3.534773 40 H 13.943286 4.492737 6.144515 4.648360 6.434969 41 H 13.001928 5.802782 6.596514 6.118284 5.547532 42 H 11.840556 4.892756 3.583721 2.543403 6.828206 43 H 6.628940 5.144000 4.653709 5.379371 5.922764 44 H 11.051076 6.955179 4.764766 5.186588 7.110591 45 H 4.579800 6.835467 5.918134 7.084309 6.697765 46 H 4.595496 5.573226 4.511262 6.028598 3.810563 47 H 2.674536 8.949250 7.718686 9.134239 8.189549 48 H 2.674502 8.048072 6.722600 8.365143 6.074903 36 37 38 39 40 36 H 0.000000 37 H 1.772490 0.000000 38 H 3.984478 4.816930 0.000000 39 H 3.162620 4.703056 2.407883 0.000000 40 H 4.929867 6.133275 6.047687 4.950140 0.000000 41 H 4.513353 6.280897 4.762774 2.498945 4.299205 42 H 6.395092 7.166433 4.506950 5.346453 4.655679 43 H 6.815976 5.598403 6.649665 8.331559 9.352088 44 H 7.245803 8.326133 3.662402 4.642508 7.108680 45 H 7.998382 6.729845 7.457574 9.303262 11.183513 46 H 5.520433 4.917118 4.392619 6.007457 9.488878 47 H 9.730228 8.522839 8.825588 10.744119 13.286928 48 H 7.838339 7.194702 6.464037 8.075680 11.917870 41 42 43 44 45 41 H 0.000000 42 H 6.221058 0.000000 43 H 10.473429 7.598597 0.000000 44 H 5.770603 4.166362 9.280867 0.000000 45 H 11.648815 9.216311 2.253299 10.090600 0.000000 46 H 8.471138 8.003336 4.791685 7.445897 4.296615 47 H 13.196266 11.116787 4.700243 11.270516 2.452738 48 H 10.513124 10.156636 6.341383 8.995561 4.958879 46 47 48 46 H 0.000000 47 H 4.956952 0.000000 48 H 2.480014 4.305279 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757371 0.0624428 0.0596363 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6735203981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000027 -0.000174 0.000028 Rot= 1.000000 -0.000068 -0.000008 0.000004 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= 41783472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3263 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2885 1262. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091525 A.U. after 7 cycles NFock= 7 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 -0.000030256 0.000007221 -0.000059546 2 9 -0.000001395 0.000002031 -0.000014927 3 9 -0.000020071 -0.000001566 0.000000209 4 8 0.000030787 -0.000005724 -0.000019388 5 7 -0.000008113 0.000011898 0.000057758 6 7 0.000031907 0.000010429 0.000008060 7 7 0.000002951 0.000006593 -0.000012929 8 7 0.000009416 -0.000031370 -0.000036697 9 7 -0.000023812 -0.000004316 0.000014526 10 6 -0.000001671 -0.000046440 0.000044883 11 6 -0.000004653 0.000020406 -0.000015954 12 6 -0.000009989 -0.000003632 -0.000026392 13 6 -0.000011992 0.000016563 -0.000072991 14 6 -0.000001706 -0.000009457 -0.000013468 15 6 0.000002223 -0.000016400 0.000063480 16 6 -0.000009185 -0.000015672 0.000057428 17 6 0.000021663 0.000005626 0.000027273 18 6 -0.000041835 0.000002402 -0.000024671 19 6 -0.000000120 0.000002902 -0.000001512 20 6 -0.000039909 -0.000010154 0.000009152 21 6 0.000021031 -0.000024952 -0.000003836 22 6 0.000028226 -0.000010686 0.000021058 23 6 0.000043811 0.000016008 -0.000016873 24 6 0.000014407 -0.000000508 -0.000003151 25 6 -0.000017123 0.000036429 0.000031395 26 6 0.000014121 0.000010315 -0.000015180 27 6 -0.000008100 -0.000002451 -0.000008301 28 6 -0.000032990 -0.000009872 0.000004299 29 6 0.000008876 -0.000003069 0.000021604 30 6 0.000004316 0.000004976 -0.000005788 31 6 0.000026863 0.000010449 -0.000027384 32 1 0.000010555 -0.000009108 0.000004088 33 1 0.000000138 -0.000001122 -0.000001389 34 1 -0.000002198 -0.000003396 0.000009153 35 1 -0.000003162 0.000004772 0.000002216 36 1 -0.000003647 0.000005311 -0.000002749 37 1 -0.000002689 0.000000146 -0.000005337 38 1 -0.000009446 0.000020189 -0.000001902 39 1 0.000004691 0.000001568 0.000003557 40 1 0.000001679 -0.000002837 0.000001302 41 1 0.000000946 0.000004565 0.000001886 42 1 -0.000002795 0.000013390 0.000013400 43 1 0.000004383 -0.000006187 -0.000007245 44 1 -0.000000663 0.000002404 0.000004429 45 1 0.000000398 -0.000003903 0.000005110 46 1 0.000001056 0.000002554 -0.000001556 47 1 0.000005490 -0.000000855 -0.000000418 48 1 -0.000002411 0.000004532 -0.000006682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072991 RMS 0.000019218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050995 RMS 0.000009062 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= -9.61D-08 DEPred=-9.49D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.91D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00072 0.00291 0.00368 0.00461 0.00737 Eigenvalues --- 0.00810 0.01008 0.01293 0.01511 0.01704 Eigenvalues --- 0.01723 0.01799 0.01991 0.02007 0.02063 Eigenvalues --- 0.02074 0.02136 0.02142 0.02171 0.02178 Eigenvalues --- 0.02181 0.02184 0.02198 0.02211 0.02216 Eigenvalues --- 0.02238 0.02245 0.02270 0.02276 0.02285 Eigenvalues --- 0.02411 0.02514 0.02584 0.02752 0.02894 Eigenvalues --- 0.03885 0.04373 0.04887 0.04933 0.05449 Eigenvalues --- 0.05623 0.05700 0.05819 0.05927 0.06325 Eigenvalues --- 0.06792 0.08073 0.08601 0.09376 0.12768 Eigenvalues --- 0.14665 0.15938 0.15987 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16010 Eigenvalues --- 0.16045 0.16083 0.16187 0.16535 0.17209 Eigenvalues --- 0.17796 0.18890 0.20489 0.21999 0.22357 Eigenvalues --- 0.22683 0.23378 0.23607 0.23909 0.24182 Eigenvalues --- 0.24375 0.24733 0.24829 0.24992 0.25007 Eigenvalues --- 0.25128 0.25193 0.25582 0.25894 0.26258 Eigenvalues --- 0.27169 0.27873 0.29173 0.29826 0.31236 Eigenvalues --- 0.31836 0.33491 0.33808 0.34423 0.34460 Eigenvalues --- 0.34503 0.34559 0.34753 0.34803 0.35125 Eigenvalues --- 0.35388 0.35405 0.35453 0.35485 0.35522 Eigenvalues --- 0.35552 0.35623 0.35852 0.35957 0.36242 Eigenvalues --- 0.36294 0.41191 0.41685 0.42386 0.42877 Eigenvalues --- 0.43058 0.43525 0.45351 0.46031 0.46438 Eigenvalues --- 0.46753 0.47146 0.47616 0.47691 0.47713 Eigenvalues --- 0.48290 0.48704 0.49720 0.50924 0.52639 Eigenvalues --- 0.53372 0.55363 0.56912 0.59624 0.61526 Eigenvalues --- 0.63734 0.65480 1.27168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.29108245D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.10397 0.78549 -0.88946 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00102787 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30171 -0.00005 0.00010 -0.00014 -0.00005 3.30166 R2 3.23253 0.00002 -0.00004 0.00003 -0.00001 3.23252 R3 2.55185 -0.00002 0.00003 -0.00004 -0.00001 2.55184 R4 2.53082 0.00002 -0.00000 0.00004 0.00004 2.53086 R5 2.65390 0.00003 -0.00006 0.00008 0.00002 2.65392 R6 1.84542 0.00002 -0.00002 0.00003 0.00001 1.84542 R7 2.55020 0.00003 -0.00002 0.00004 0.00002 2.55022 R8 2.73658 0.00001 -0.00000 0.00001 0.00001 2.73659 R9 2.53385 -0.00002 0.00000 -0.00003 -0.00003 2.53382 R10 2.45359 0.00001 -0.00003 0.00003 -0.00000 2.45359 R11 2.60116 -0.00003 0.00004 -0.00005 -0.00000 2.60116 R12 2.49963 0.00001 -0.00002 0.00002 -0.00000 2.49962 R13 2.50121 0.00000 -0.00000 0.00001 0.00001 2.50122 R14 2.55607 -0.00003 0.00003 -0.00004 -0.00001 2.55606 R15 2.19713 -0.00003 0.00000 -0.00001 -0.00001 2.19712 R16 2.94793 -0.00001 -0.00000 -0.00005 -0.00005 2.94789 R17 2.92111 0.00001 -0.00001 -0.00001 -0.00002 2.92109 R18 2.89770 0.00001 -0.00002 0.00001 -0.00001 2.89769 R19 2.89047 0.00001 -0.00000 0.00001 0.00000 2.89047 R20 2.84338 0.00000 -0.00002 0.00001 -0.00001 2.84338 R21 2.06799 0.00000 0.00000 0.00001 0.00001 2.06800 R22 2.06560 -0.00000 0.00000 -0.00000 -0.00000 2.06560 R23 2.05969 0.00001 -0.00000 0.00002 0.00002 2.05970 R24 2.63639 0.00003 -0.00005 0.00005 -0.00000 2.63639 R25 2.63866 -0.00003 0.00003 -0.00005 -0.00002 2.63864 R26 2.06172 -0.00000 0.00000 -0.00001 -0.00000 2.06172 R27 2.06545 0.00000 0.00001 0.00000 0.00001 2.06546 R28 2.06552 -0.00000 0.00001 -0.00000 0.00001 2.06553 R29 2.61659 -0.00001 0.00003 -0.00001 0.00002 2.61661 R30 2.62885 0.00002 -0.00003 0.00003 0.00001 2.62886 R31 2.04876 0.00000 -0.00000 0.00000 -0.00000 2.04876 R32 2.59441 0.00001 -0.00001 0.00002 0.00001 2.59442 R33 2.77700 0.00001 -0.00002 0.00002 -0.00000 2.77700 R34 2.62012 0.00001 -0.00003 0.00001 -0.00002 2.62010 R35 2.04740 0.00000 -0.00000 0.00000 -0.00000 2.04740 R36 2.61861 -0.00002 0.00003 -0.00004 -0.00001 2.61860 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00001 2.04318 R39 2.04224 -0.00000 -0.00000 -0.00001 -0.00001 2.04223 R40 2.65097 -0.00000 -0.00000 0.00000 0.00000 2.65097 R41 2.65005 -0.00000 -0.00001 -0.00001 -0.00002 2.65003 R42 2.04367 0.00000 -0.00000 0.00000 0.00000 2.04367 R43 2.61620 -0.00002 0.00002 -0.00002 -0.00001 2.61619 R44 2.05014 0.00001 0.00000 0.00001 0.00001 2.05015 R45 2.61783 0.00000 0.00001 0.00001 0.00001 2.61784 R46 2.04873 -0.00000 0.00001 -0.00000 0.00000 2.04873 R47 2.65013 0.00001 -0.00002 0.00001 -0.00002 2.65011 R48 2.04979 0.00001 -0.00001 0.00001 0.00000 2.04980 R49 2.64798 -0.00001 -0.00000 -0.00001 -0.00001 2.64796 R50 2.05005 0.00001 -0.00001 0.00001 -0.00000 2.05005 R51 2.69915 0.00001 0.00001 0.00001 0.00002 2.69917 A1 1.56372 0.00001 -0.00002 0.00002 0.00001 1.56372 A2 1.86928 -0.00000 0.00008 -0.00000 0.00008 1.86936 A3 2.09774 0.00000 -0.00004 -0.00001 -0.00005 2.09769 A4 1.91097 -0.00001 0.00001 -0.00002 -0.00001 1.91096 A5 2.27380 0.00001 0.00003 0.00002 0.00005 2.27386 A6 1.95558 0.00000 0.00003 -0.00002 0.00001 1.95558 A7 1.79354 0.00000 0.00001 0.00001 0.00002 1.79356 A8 1.79142 0.00002 -0.00000 0.00003 0.00003 1.79144 A9 1.87378 -0.00001 0.00003 -0.00001 0.00003 1.87380 A10 1.90497 -0.00000 0.00008 -0.00005 0.00002 1.90499 A11 1.93165 0.00001 -0.00002 -0.00000 -0.00002 1.93163 A12 1.91943 0.00001 -0.00006 0.00009 0.00003 1.91946 A13 1.90850 0.00000 -0.00003 0.00004 0.00002 1.90852 A14 1.92487 -0.00001 0.00000 -0.00007 -0.00007 1.92480 A15 1.94177 -0.00002 0.00002 -0.00005 -0.00003 1.94174 A16 1.96947 0.00000 0.00002 0.00003 0.00004 1.96951 A17 1.85528 0.00001 -0.00002 0.00007 0.00005 1.85533 A18 1.92015 0.00002 -0.00002 0.00006 0.00004 1.92019 A19 1.90052 -0.00000 -0.00000 -0.00004 -0.00004 1.90047 A20 1.87313 -0.00001 0.00001 -0.00007 -0.00006 1.87307 A21 1.94425 0.00001 0.00003 -0.00003 0.00000 1.94425 A22 1.89327 -0.00000 -0.00005 0.00001 -0.00004 1.89323 A23 1.87760 -0.00001 0.00003 -0.00001 0.00003 1.87763 A24 1.89622 -0.00000 0.00003 0.00000 0.00004 1.89626 A25 1.94581 -0.00000 -0.00004 0.00002 -0.00002 1.94579 A26 1.90575 0.00000 -0.00001 0.00001 -0.00001 1.90574 A27 2.14702 -0.00003 0.00006 -0.00009 -0.00003 2.14699 A28 2.10635 0.00002 -0.00004 0.00005 0.00001 2.10636 A29 2.02980 0.00001 -0.00003 0.00004 0.00002 2.02982 A30 1.92522 -0.00001 0.00000 -0.00001 -0.00000 1.92522 A31 1.93078 -0.00001 0.00004 -0.00004 -0.00000 1.93077 A32 1.91999 0.00000 0.00001 0.00002 0.00003 1.92001 A33 1.89959 0.00000 -0.00001 -0.00000 -0.00001 1.89958 A34 1.89638 0.00000 -0.00003 0.00002 -0.00000 1.89637 A35 1.89114 0.00000 -0.00001 0.00001 -0.00000 1.89114 A36 1.98254 0.00001 -0.00002 0.00003 0.00000 1.98255 A37 2.10935 -0.00001 -0.00004 -0.00003 -0.00007 2.10929 A38 2.19098 0.00000 0.00006 0.00000 0.00006 2.19105 A39 2.08242 0.00000 -0.00000 0.00001 0.00000 2.08242 A40 2.04275 0.00001 -0.00003 0.00004 0.00001 2.04276 A41 2.15802 -0.00001 0.00003 -0.00005 -0.00001 2.15801 A42 2.13399 -0.00000 0.00000 -0.00001 -0.00001 2.13398 A43 2.05655 -0.00000 -0.00000 0.00000 -0.00000 2.05654 A44 2.09261 0.00001 0.00000 0.00001 0.00001 2.09263 A45 2.00073 0.00000 -0.00004 0.00002 -0.00002 2.00071 A46 2.07723 -0.00000 -0.00001 -0.00001 -0.00002 2.07721 A47 2.20523 -0.00000 0.00005 -0.00002 0.00004 2.20526 A48 2.04863 -0.00000 -0.00001 -0.00000 -0.00001 2.04862 A49 2.11052 -0.00000 -0.00002 -0.00001 -0.00003 2.11049 A50 2.12403 0.00000 0.00003 0.00001 0.00004 2.12408 A51 2.06656 -0.00000 0.00002 -0.00002 -0.00000 2.06656 A52 2.12154 -0.00000 -0.00000 -0.00001 -0.00001 2.12153 A53 2.09508 0.00000 -0.00001 0.00003 0.00001 2.09509 A54 1.92684 -0.00000 -0.00001 -0.00000 -0.00001 1.92683 A55 2.14377 0.00002 -0.00004 0.00008 0.00004 2.14380 A56 2.21255 -0.00001 0.00005 -0.00007 -0.00003 2.21253 A57 1.92218 -0.00002 0.00005 -0.00005 -0.00000 1.92218 A58 2.10690 0.00001 -0.00006 0.00004 -0.00002 2.10688 A59 2.25410 0.00000 0.00001 0.00001 0.00002 2.25412 A60 2.06903 -0.00001 0.00003 -0.00003 -0.00000 2.06903 A61 2.08479 -0.00000 -0.00001 -0.00000 -0.00001 2.08478 A62 2.12936 0.00001 -0.00002 0.00004 0.00002 2.12938 A63 2.12491 0.00000 0.00003 0.00001 0.00004 2.12495 A64 2.08535 -0.00000 -0.00001 -0.00000 -0.00001 2.08534 A65 2.07292 -0.00000 -0.00003 -0.00001 -0.00003 2.07289 A66 2.00197 -0.00001 -0.00000 -0.00002 -0.00003 2.00194 A67 2.12297 0.00001 0.00003 0.00001 0.00003 2.12300 A68 2.15824 0.00001 -0.00002 0.00002 -0.00001 2.15823 A69 2.10939 0.00000 0.00001 0.00001 0.00001 2.10940 A70 2.10142 -0.00000 0.00003 -0.00000 0.00003 2.10145 A71 2.07236 -0.00000 -0.00004 -0.00001 -0.00005 2.07231 A72 2.11015 -0.00001 0.00003 -0.00001 0.00002 2.11016 A73 2.07356 0.00000 -0.00002 0.00002 0.00001 2.07356 A74 2.09948 0.00000 -0.00001 -0.00001 -0.00002 2.09946 A75 2.09087 0.00001 0.00001 0.00001 0.00002 2.09089 A76 2.09898 -0.00000 -0.00002 -0.00000 -0.00002 2.09896 A77 2.09333 -0.00000 0.00000 -0.00001 -0.00001 2.09333 A78 2.09008 0.00001 -0.00001 0.00002 0.00002 2.09009 A79 2.10022 -0.00001 0.00001 -0.00003 -0.00002 2.10020 A80 2.09289 -0.00000 -0.00000 0.00000 -0.00000 2.09289 A81 2.09296 -0.00001 -0.00001 -0.00002 -0.00004 2.09292 A82 2.09447 0.00001 0.00000 0.00003 0.00003 2.09450 A83 2.09576 -0.00000 0.00001 -0.00000 0.00001 2.09576 A84 3.14160 -0.00001 -0.00005 -0.00008 -0.00013 3.14147 A85 3.14142 -0.00000 -0.00051 0.00047 -0.00004 3.14138 D1 0.00674 -0.00000 -0.00003 -0.00001 -0.00005 0.00669 D2 3.12314 -0.00000 0.00002 -0.00004 -0.00001 3.12313 D3 -0.00445 0.00000 0.00003 0.00006 0.00009 -0.00435 D4 3.13378 0.00000 0.00017 0.00004 0.00021 3.13398 D5 -2.81031 -0.00001 0.00079 -0.00027 0.00052 -2.80979 D6 -0.73040 0.00001 0.00078 -0.00019 0.00058 -0.72981 D7 1.39114 -0.00001 0.00081 -0.00032 0.00050 1.39164 D8 3.10618 -0.00001 0.00014 -0.00026 -0.00012 3.10606 D9 -0.00001 -0.00000 -0.00001 0.00004 0.00003 0.00002 D10 -0.98444 -0.00000 -0.00045 0.00016 -0.00029 -0.98473 D11 1.10186 0.00000 -0.00042 0.00015 -0.00027 1.10159 D12 -3.12189 -0.00000 -0.00044 0.00016 -0.00028 -3.12218 D13 2.11340 -0.00001 -0.00027 -0.00022 -0.00048 2.11292 D14 -2.08348 -0.00000 -0.00023 -0.00023 -0.00046 -2.08394 D15 -0.02405 -0.00001 -0.00026 -0.00022 -0.00047 -0.02452 D16 -0.00524 0.00001 0.00005 -0.00001 0.00005 -0.00519 D17 -3.13969 0.00000 -0.00006 0.00006 0.00000 -3.13969 D18 -3.10672 0.00001 -0.00011 0.00033 0.00022 -3.10650 D19 0.04201 0.00001 -0.00022 0.00040 0.00018 0.04219 D20 -0.00699 0.00000 0.00002 -0.00004 -0.00002 -0.00701 D21 -3.12201 -0.00000 -0.00004 -0.00001 -0.00005 -3.12206 D22 0.00351 0.00000 0.00000 0.00009 0.00010 0.00360 D23 -3.13500 -0.00000 -0.00009 0.00003 -0.00006 -3.13506 D24 0.00531 -0.00001 -0.00004 -0.00006 -0.00010 0.00521 D25 -3.14122 0.00000 0.00002 -0.00001 0.00001 -3.14121 D26 0.00787 -0.00001 -0.00007 -0.00003 -0.00010 0.00777 D27 -3.14122 -0.00001 0.00004 -0.00010 -0.00006 -3.14127 D28 -0.00835 0.00001 0.00007 0.00006 0.00013 -0.00822 D29 3.13830 0.00000 0.00001 0.00001 0.00002 3.13832 D30 -0.92446 -0.00001 0.00028 -0.00006 0.00021 -0.92425 D31 1.24360 0.00000 0.00027 0.00000 0.00027 1.24387 D32 -2.99103 -0.00000 0.00028 -0.00003 0.00025 -2.99078 D33 -2.99507 -0.00001 0.00020 -0.00005 0.00015 -2.99492 D34 -0.82701 0.00000 0.00019 0.00002 0.00021 -0.82680 D35 1.22155 -0.00000 0.00021 -0.00001 0.00019 1.22174 D36 1.17206 -0.00000 0.00025 -0.00004 0.00021 1.17227 D37 -2.94307 0.00001 0.00025 0.00002 0.00027 -2.94280 D38 -0.89451 0.00000 0.00026 -0.00001 0.00025 -0.89426 D39 1.16651 0.00000 -0.00035 0.00022 -0.00013 1.16638 D40 -0.91803 0.00000 -0.00033 0.00022 -0.00011 -0.91814 D41 -3.01898 0.00000 -0.00031 0.00020 -0.00011 -3.01909 D42 -3.06535 0.00000 -0.00030 0.00023 -0.00007 -3.06541 D43 1.13330 -0.00000 -0.00028 0.00024 -0.00005 1.13325 D44 -0.96766 -0.00000 -0.00026 0.00021 -0.00005 -0.96770 D45 -0.95913 0.00000 -0.00037 0.00030 -0.00007 -0.95920 D46 -3.04367 0.00000 -0.00035 0.00030 -0.00005 -3.04372 D47 1.13856 0.00000 -0.00033 0.00028 -0.00005 1.13851 D48 -3.09543 0.00000 -0.00035 0.00032 -0.00003 -3.09546 D49 0.05064 0.00000 -0.00036 0.00024 -0.00012 0.05051 D50 1.12709 0.00001 -0.00036 0.00030 -0.00006 1.12703 D51 -2.01003 0.00001 -0.00036 0.00022 -0.00015 -2.01018 D52 -0.98566 -0.00000 -0.00027 0.00020 -0.00006 -0.98573 D53 2.16040 -0.00001 -0.00027 0.00012 -0.00015 2.16025 D54 1.12599 -0.00000 -0.00023 0.00015 -0.00008 1.12591 D55 -0.97670 0.00000 -0.00024 0.00018 -0.00006 -0.97676 D56 -3.06545 0.00000 -0.00026 0.00018 -0.00007 -3.06553 D57 -1.06971 -0.00000 -0.00025 0.00010 -0.00014 -1.06985 D58 3.11080 0.00000 -0.00026 0.00014 -0.00012 3.11067 D59 1.02204 -0.00000 -0.00027 0.00014 -0.00013 1.02190 D60 -3.11805 0.00000 -0.00025 0.00018 -0.00007 -3.11812 D61 1.06245 0.00000 -0.00026 0.00021 -0.00005 1.06240 D62 -1.02631 0.00000 -0.00027 0.00021 -0.00006 -1.02637 D63 1.92157 0.00001 0.00027 0.00010 0.00037 1.92194 D64 -1.24839 0.00001 0.00034 0.00007 0.00041 -1.24799 D65 -2.18174 -0.00000 0.00029 0.00010 0.00039 -2.18134 D66 0.93149 -0.00000 0.00036 0.00007 0.00043 0.93191 D67 -0.11644 -0.00000 0.00028 0.00005 0.00033 -0.11611 D68 2.99678 0.00000 0.00035 0.00002 0.00036 2.99715 D69 -0.00128 -0.00000 0.00005 -0.00010 -0.00006 -0.00133 D70 3.14123 -0.00000 0.00003 -0.00009 -0.00006 3.14117 D71 3.13603 0.00000 0.00005 -0.00002 0.00003 3.13606 D72 -0.00465 -0.00000 0.00003 -0.00001 0.00002 -0.00463 D73 3.14124 0.00000 -0.00003 0.00009 0.00006 3.14130 D74 0.00797 0.00000 -0.00005 0.00012 0.00007 0.00804 D75 0.00382 -0.00000 -0.00003 0.00001 -0.00002 0.00380 D76 -3.12945 0.00000 -0.00005 0.00004 -0.00001 -3.12946 D77 -3.13860 -0.00000 -0.00003 0.00001 -0.00002 -3.13861 D78 0.00303 -0.00000 -0.00001 -0.00001 -0.00002 0.00302 D79 0.00210 0.00000 -0.00001 -0.00001 -0.00001 0.00209 D80 -3.13945 0.00000 0.00001 -0.00002 -0.00001 -3.13946 D81 -0.00058 0.00000 0.00001 0.00001 0.00001 -0.00056 D82 -3.14082 0.00000 -0.00000 0.00000 -0.00000 -3.14082 D83 3.13252 0.00000 0.00003 -0.00003 0.00001 3.13253 D84 -0.00771 -0.00000 0.00002 -0.00003 -0.00001 -0.00772 D85 0.00162 -0.00000 -0.00003 -0.00010 -0.00013 0.00149 D86 -3.13624 -0.00000 -0.00018 -0.00007 -0.00025 -3.13649 D87 3.13986 -0.00000 0.00007 -0.00003 0.00004 3.13990 D88 0.00201 -0.00000 -0.00008 -0.00001 -0.00008 0.00192 D89 -3.05592 -0.00001 -0.00162 -0.00020 -0.00182 -3.05774 D90 0.08600 -0.00001 -0.00161 -0.00020 -0.00181 0.08419 D91 0.08915 -0.00001 -0.00173 -0.00027 -0.00200 0.08715 D92 -3.05211 -0.00001 -0.00171 -0.00027 -0.00198 -3.05410 D93 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153 D94 0.00149 0.00000 -0.00002 0.00002 0.00000 0.00149 D95 0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 D96 -3.14014 0.00000 -0.00004 0.00004 -0.00000 -3.14014 D97 3.14082 -0.00000 -0.00000 -0.00000 -0.00001 3.14081 D98 -0.00221 -0.00000 0.00002 -0.00002 -0.00000 -0.00221 D99 -0.00211 -0.00000 0.00001 0.00000 0.00001 -0.00210 D100 3.13805 0.00000 0.00003 -0.00002 0.00001 3.13806 D101 -3.13731 -0.00000 -0.00009 -0.00000 -0.00009 -3.13740 D102 0.01068 -0.00000 -0.00021 -0.00001 -0.00022 0.01047 D103 0.00395 -0.00000 -0.00011 -0.00000 -0.00011 0.00385 D104 -3.13124 -0.00000 -0.00023 -0.00000 -0.00023 -3.13147 D105 3.13816 0.00000 0.00007 0.00000 0.00007 3.13823 D106 -0.00160 -0.00000 0.00006 0.00000 0.00006 -0.00154 D107 -0.00311 0.00000 0.00009 -0.00000 0.00009 -0.00303 D108 3.14032 0.00000 0.00007 -0.00000 0.00007 3.14039 D109 -0.00210 0.00000 0.00004 0.00001 0.00005 -0.00204 D110 -3.14058 -0.00000 -0.00001 -0.00001 -0.00001 -3.14060 D111 3.13320 0.00000 0.00016 0.00001 0.00018 3.13338 D112 -0.00529 0.00000 0.00012 -0.00001 0.00011 -0.00518 D113 0.00043 -0.00000 -0.00000 -0.00001 -0.00001 0.00042 D114 -3.13999 -0.00000 -0.00003 0.00000 -0.00003 -3.14002 D115 3.14016 -0.00000 0.00001 -0.00001 0.00000 3.14016 D116 -0.00026 -0.00000 -0.00002 0.00000 -0.00002 -0.00028 D117 -0.00066 0.00000 0.00004 -0.00002 0.00002 -0.00064 D118 -3.14103 -0.00000 0.00002 -0.00003 -0.00001 -3.14104 D119 3.13784 0.00000 0.00009 0.00000 0.00009 3.13793 D120 -0.00253 0.00000 0.00007 -0.00001 0.00006 -0.00248 D121 0.00148 -0.00000 -0.00006 0.00002 -0.00004 0.00144 D122 -3.14133 0.00000 -0.00004 0.00003 -0.00001 -3.14134 D123 -3.14128 -0.00000 -0.00003 0.00001 -0.00002 -3.14130 D124 -0.00091 0.00000 -0.00001 0.00002 0.00001 -0.00090 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006373 0.000006 NO RMS Displacement 0.001028 0.000004 NO Predicted change in Energy=-5.448233D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751273 -1.693899 2.571544 2 9 0 -3.566125 -1.123891 1.733801 3 9 0 -6.997378 -1.100548 -1.441996 4 8 0 -0.862616 0.285015 -1.252022 5 7 0 -2.132466 2.035167 0.727839 6 7 0 1.549756 -1.021649 0.233886 7 7 0 -1.828544 2.735389 -0.385051 8 7 0 -3.508811 3.735930 0.733082 9 7 0 8.650035 0.931355 -1.677555 10 6 0 -1.553973 -0.210229 -0.134399 11 6 0 -0.885053 -1.561555 0.265499 12 6 0 -1.432778 0.802995 1.026681 13 6 0 -3.028982 -0.454616 -0.474852 14 6 0 -0.803277 -2.514401 -0.928230 15 6 0 0.478910 -1.380516 0.874433 16 6 0 -3.962682 -0.895496 0.463330 17 6 0 -3.505441 -0.244987 -1.770504 18 6 0 2.650670 -0.965982 1.058247 19 6 0 -5.297275 -1.119866 0.170461 20 6 0 -4.836339 -0.456609 -2.115726 21 6 0 -3.135726 2.642082 1.378209 22 6 0 2.402988 -1.298855 2.366957 23 6 0 -5.711227 -0.891025 -1.132860 24 6 0 3.946313 -0.566954 0.491162 25 6 0 -2.683825 3.743359 -0.338780 26 6 0 5.123408 -0.586145 1.254061 27 6 0 4.016197 -0.154387 -0.847289 28 6 0 6.333543 -0.201606 0.702385 29 6 0 5.221366 0.231771 -1.410776 30 6 0 6.389250 0.211001 -0.636763 31 6 0 7.635533 0.608018 -1.210617 32 1 0 -1.527164 -2.007391 1.031336 33 1 0 -0.375425 1.033610 1.180371 34 1 0 -1.850257 0.403120 1.950692 35 1 0 -0.148245 -2.102445 -1.697342 36 1 0 -1.794389 -2.677648 -1.359148 37 1 0 -0.403384 -3.480289 -0.609070 38 1 0 -1.062675 1.238842 -1.314073 39 1 0 -2.798294 0.086776 -2.522354 40 1 0 -5.985319 -1.460792 0.934790 41 1 0 -5.193727 -0.290834 -3.125733 42 1 0 -3.549630 2.262752 2.302222 43 1 0 3.085732 -1.329746 3.204108 44 1 0 -2.703407 4.506375 -1.104932 45 1 0 5.101484 -0.909601 2.289383 46 1 0 3.107079 -0.140396 -1.437776 47 1 0 7.237956 -0.221083 1.300918 48 1 0 5.264539 0.550698 -2.446778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434710 0.000000 3 F 8.746552 4.675438 0.000000 4 O 4.597868 4.267214 6.292152 0.000000 5 N 5.061732 3.612061 6.181284 2.931792 0.000000 6 N 2.560105 5.332208 8.710241 3.120069 4.811120 7 N 5.917389 4.733155 6.522913 2.772902 1.349520 8 N 7.142220 4.962115 6.347645 4.780356 2.187910 9 N 9.345439 12.848967 15.780547 9.544075 11.102552 10 C 3.851956 2.893735 5.668610 1.404394 2.473845 11 C 2.830710 3.087978 6.363064 2.390229 3.834867 12 C 3.659393 2.960419 6.378293 2.405385 1.448143 13 C 5.010657 2.369514 4.135307 2.417476 2.906756 14 C 3.916410 4.080840 6.374152 2.818703 5.020745 15 C 1.747162 4.143269 7.831928 3.015874 4.302054 16 C 5.225265 1.350377 3.589108 3.734494 3.465320 17 C 6.250788 3.613351 3.610197 2.744859 3.650464 18 C 2.535278 6.255386 9.967655 4.386971 5.656364 19 C 6.532966 2.332579 2.343234 4.864498 4.503434 20 C 7.397486 4.108231 2.353435 4.133578 4.648198 21 C 5.944203 3.807130 6.072331 4.200109 1.340842 22 C 1.710578 6.005149 10.144670 5.125410 5.862828 23 C 7.492071 3.587956 1.339272 4.990621 4.983205 24 C 3.975710 7.634858 11.125924 5.185589 6.616540 25 C 7.059296 5.363223 6.579306 4.013846 2.087964 26 C 4.698770 8.719364 12.427662 6.547660 7.732780 27 C 4.971744 8.068059 11.070128 4.915252 6.714256 28 C 6.073090 9.995892 13.532180 7.472697 8.756546 29 C 6.288783 9.431128 12.291206 6.086286 7.867957 30 C 6.760818 10.320417 13.474805 7.278296 8.820962 31 C 8.185145 11.710946 14.734138 8.504387 10.060228 32 H 2.767994 2.330535 6.071489 3.303100 4.098875 33 H 3.262532 3.891229 7.435166 2.591194 2.072460 34 H 3.398662 2.307165 6.345409 3.353619 2.058783 35 H 4.381715 4.940872 6.926733 2.531521 5.190229 36 H 4.785237 3.888385 5.437389 3.107579 5.165311 37 H 3.826320 4.587438 7.059581 3.847310 5.932732 38 H 5.195132 4.597750 6.380424 0.976556 2.438851 39 H 6.458949 4.491117 4.495466 2.323767 3.847507 40 H 6.936496 2.569906 2.608286 5.837129 5.206634 41 H 8.352879 5.192123 2.596876 4.754042 5.443494 42 H 5.850247 3.434054 6.100649 4.874847 2.130453 43 H 2.445903 6.815525 11.104410 6.168792 6.684619 44 H 7.993416 6.364164 7.070317 4.607606 3.129200 45 H 4.429342 8.688041 12.662627 7.038405 7.964930 46 H 4.902839 7.453711 10.149973 3.996743 6.072544 47 H 6.772054 10.850374 14.523834 8.508402 9.655252 48 H 7.112758 9.912725 12.413332 6.248205 8.185202 6 7 8 9 10 6 N 0.000000 7 N 5.090317 0.000000 8 N 6.962245 2.252688 0.000000 9 N 7.608009 10.711009 12.708830 0.000000 10 C 3.229113 2.968986 4.488439 10.382983 0.000000 11 C 2.494152 4.447147 5.930100 10.045296 1.559954 12 C 3.585158 2.425647 3.605305 10.439947 1.545774 13 C 4.667835 3.409582 4.387484 11.822304 1.533390 14 C 3.019203 5.376477 7.010457 10.089591 2.550083 15 C 1.298382 4.883781 6.488445 8.867056 2.553415 16 C 5.518653 4.296233 4.661424 12.922902 2.574635 17 C 5.493251 3.689730 4.702729 12.212617 2.546817 18 C 1.376474 5.987204 7.755831 6.861260 4.435380 19 C 6.848029 5.215714 5.205180 14.217951 3.864283 20 C 6.828042 4.714968 5.239792 13.564687 3.841912 21 C 6.056909 2.196934 1.323588 12.295058 3.595220 22 C 2.314053 6.461774 7.935236 7.769010 4.806187 23 C 7.389650 5.365196 5.453539 14.486670 4.329338 24 C 2.452840 6.709857 8.611168 5.391963 5.547227 25 C 6.399724 1.322744 1.352607 11.753982 4.116940 26 C 3.741846 7.877113 9.667831 4.830557 6.830560 27 C 2.829208 6.536472 8.617302 4.831214 5.615882 28 C 4.876123 8.742317 10.600805 3.509110 7.931783 29 C 4.213869 7.551254 9.648381 3.509468 6.908670 30 C 5.069335 8.600467 10.595906 2.591005 7.970232 31 C 6.463675 9.735298 11.737045 1.162666 9.288423 32 H 3.327919 4.958925 6.082896 10.933878 2.142300 33 H 2.970900 2.730961 4.161815 9.467689 2.159798 34 H 4.066629 3.300855 3.916759 11.122020 2.193532 35 H 2.789439 5.286790 7.161494 9.306668 2.828312 36 H 4.057511 5.500091 6.960651 11.054966 2.765134 37 H 3.251190 6.380902 7.969873 10.127619 3.498923 38 H 3.785604 1.920752 4.050911 9.724372 1.932049 39 H 5.266024 3.538874 4.941561 11.510484 2.709036 40 H 7.580334 6.052165 5.760183 15.057898 4.726933 41 H 7.569392 5.290919 5.826167 13.972856 4.711941 42 H 6.408514 3.225982 2.152700 12.901282 4.004423 43 H 3.358030 7.318298 8.674966 7.739812 5.824587 44 H 7.102175 2.102382 2.149548 11.916767 4.950706 45 H 4.105167 8.274287 9.906574 5.631867 7.117510 46 H 2.448738 5.808505 7.969224 5.650709 4.840359 47 H 5.842524 9.684246 11.466184 3.491903 8.908326 48 H 4.843330 7.702949 9.860471 3.492590 7.240043 11 12 13 14 15 11 C 0.000000 12 C 2.543717 0.000000 13 C 2.523859 2.526669 0.000000 14 C 1.529573 3.901675 3.066273 0.000000 15 C 1.504650 2.906106 3.870810 2.485818 0.000000 16 C 3.155086 3.098815 1.395118 3.813021 4.486868 17 C 3.570027 3.635718 1.396307 3.627858 4.915300 18 C 3.672124 4.450261 5.905111 4.274745 2.218596 19 C 4.435292 4.400551 2.450334 4.831963 5.824759 20 C 4.743817 4.800579 2.441109 4.680838 6.168187 21 C 4.896348 2.530978 3.610370 6.111407 5.431453 22 C 3.911055 4.574627 6.188289 4.755623 2.436468 23 C 5.069218 5.083154 2.796045 5.173509 6.525842 24 C 4.937839 5.576572 7.042765 5.325958 3.582131 25 C 5.634079 3.474960 4.214338 6.560752 6.142384 26 C 6.166870 6.705593 8.334741 6.603497 4.727209 27 C 5.219260 5.841205 7.061402 5.366894 4.120695 28 C 7.358563 7.837737 9.439638 7.677377 5.974626 29 C 6.581358 7.109509 8.331586 6.638572 5.505682 30 C 7.541321 8.018829 9.443112 7.697092 6.304662 31 C 8.915513 9.342258 10.742553 9.002376 7.714854 32 H 1.094341 2.811975 2.633471 2.149644 2.107587 33 H 2.798498 1.093068 3.463516 4.149414 2.579049 34 H 2.762506 1.089947 2.829906 4.230400 3.124853 35 H 2.165224 4.184724 3.536732 1.091013 2.743817 36 H 2.170722 4.235306 2.692225 1.092996 3.440831 37 H 2.162965 4.699133 4.008301 1.093032 2.718137 38 H 3.220066 2.409579 2.727354 3.781930 3.745275 39 H 3.761597 3.869529 2.130396 3.645195 4.942790 40 H 5.144979 5.085156 3.426282 5.606647 6.465009 41 H 5.628486 5.708218 3.426385 5.389742 7.026204 42 H 5.086603 2.870359 3.920115 6.387446 5.616148 43 H 4.945330 5.450385 7.189598 5.796898 3.496496 44 H 6.481070 4.457948 5.011430 7.275508 6.978576 45 H 6.352935 6.871970 8.599563 6.913366 4.857164 46 H 4.567051 5.251079 6.219100 4.602871 3.713688 47 H 8.297725 8.735305 10.421992 8.653892 6.871017 48 H 7.045250 7.548684 8.583802 6.965574 6.136960 16 17 18 19 20 16 C 0.000000 17 C 2.371127 0.000000 18 C 6.640431 6.813176 0.000000 19 C 1.384648 2.782701 7.998854 0.000000 20 C 2.758157 1.391134 8.147937 2.424670 0.000000 21 C 3.746374 4.287919 6.826631 4.503687 4.970066 22 C 6.656444 7.289634 1.372907 8.009412 8.556383 23 C 2.367541 2.385256 8.644530 1.386495 1.385703 24 C 7.915865 7.794064 1.469524 9.265661 9.162042 25 C 4.878302 4.316456 7.251649 5.544402 5.042875 26 C 9.125677 9.149941 2.509393 10.490456 10.515171 27 C 8.119697 7.578627 2.480810 9.418531 8.948055 28 C 10.322348 10.145081 3.778155 11.679129 11.522718 29 C 9.440854 8.747220 3.760208 10.722361 10.105852 30 C 10.468860 9.969865 4.270284 11.789728 11.342261 31 C 11.814451 11.187600 5.698604 13.120613 12.549911 32 H 2.736913 3.856159 4.305758 3.967687 4.822818 33 H 4.135699 4.487702 3.629123 5.466441 5.743236 34 H 2.891538 4.123952 4.788449 4.167810 5.117771 35 H 4.546995 3.837482 4.088856 5.564770 4.986186 36 H 3.346488 3.002458 5.341549 4.127541 3.841730 37 H 4.527670 4.630213 4.292893 5.489028 5.573486 38 H 4.015545 2.894337 4.927280 5.069436 4.213994 39 H 3.351860 1.084159 6.604560 3.866800 2.148079 40 H 2.152416 3.866083 8.651033 1.083437 3.410893 41 H 3.842194 2.165423 8.916057 3.400428 1.084122 42 H 3.677862 4.783075 7.100417 4.363573 5.344980 43 H 7.574997 8.328687 2.219532 8.917503 9.582391 44 H 5.764150 4.864328 7.955639 6.325295 5.495663 45 H 9.246284 9.539578 2.743240 10.614529 10.879822 46 H 7.359748 6.621712 2.668339 8.612720 7.978565 47 H 11.252141 11.173844 4.653703 12.618151 12.550599 48 H 9.782730 8.831932 4.627940 11.008753 10.156378 21 22 23 24 25 21 C 0.000000 22 C 6.869204 0.000000 23 C 5.041976 8.846216 0.000000 24 C 7.825602 2.536955 9.798497 0.000000 25 C 2.089276 7.656409 5.592248 7.951499 0.000000 26 C 8.868493 3.024430 11.098633 1.402832 9.068332 27 C 7.995192 3.774073 9.759456 1.402336 7.767967 28 C 9.910114 4.407268 12.203274 2.424244 9.897459 29 C 9.133949 4.955535 10.993611 2.425095 8.716219 30 C 10.034712 5.214622 12.160679 2.800959 9.740998 31 C 11.263191 6.619270 13.430904 4.229298 10.820334 32 H 4.932078 4.210938 4.841116 5.685560 6.023804 33 H 3.200872 3.816800 6.125850 4.659854 3.870306 34 H 2.644451 4.600009 5.107856 6.055699 4.134455 35 H 6.394889 4.865499 5.721272 4.890060 6.515235 36 H 6.131219 5.779524 4.311015 6.390175 6.562133 37 H 6.992739 4.635851 5.928899 5.349569 7.579879 38 H 3.676277 5.656917 5.116465 5.622253 3.138779 39 H 4.675237 7.271772 3.372235 7.416088 4.260481 40 H 5.015015 8.511229 2.162161 9.981636 6.293253 41 H 5.755246 9.428459 2.144663 9.833539 5.508305 42 H 1.081207 6.937067 5.139902 8.214398 3.149080 43 H 7.603674 1.080701 9.817752 2.946614 8.460274 44 H 3.135040 8.475257 6.178972 8.514985 1.081465 45 H 9.016448 2.727529 11.341376 2.164585 9.442898 46 H 7.392196 4.039030 8.855447 2.146407 7.058747 47 H 10.761829 5.067045 13.192931 3.407381 10.809586 48 H 9.464083 5.897572 11.147753 3.408570 8.821182 26 27 28 29 30 26 C 0.000000 27 C 2.414126 0.000000 28 C 1.384429 2.788155 0.000000 29 C 2.789254 1.385303 2.426974 0.000000 30 C 2.411019 2.410230 1.402379 1.401243 0.000000 31 C 3.716375 3.716566 2.451581 2.451496 1.428339 32 H 6.804385 6.139357 8.072160 7.518005 8.388887 33 H 5.732906 4.980873 6.838456 6.219410 7.052624 34 H 7.077848 6.523404 8.300514 7.831773 8.638362 35 H 6.228986 4.675478 7.168364 5.862030 7.015390 36 H 7.684996 6.355451 8.743224 7.595275 8.708506 37 H 6.510972 5.536341 7.606303 6.786747 7.730864 38 H 6.942155 5.287146 7.800322 6.364959 7.552906 39 H 8.801562 7.021488 9.688785 8.097628 9.379864 40 H 11.147679 10.242696 12.385229 11.573946 12.585493 41 H 11.212184 9.488553 12.146621 10.568271 11.858000 42 H 9.188931 8.544222 10.310657 9.738666 10.565447 43 H 2.916805 4.319844 4.252011 5.319438 5.295227 44 H 9.631077 8.181820 10.348814 9.009318 10.067067 45 H 1.084894 3.403954 2.130208 3.874051 3.387686 46 H 3.392678 1.084144 3.872222 2.146962 3.396726 47 H 2.146341 3.872850 1.084705 3.409545 2.159075 48 H 3.874085 2.147991 3.409685 1.084840 2.157897 31 32 33 34 35 31 C 0.000000 32 H 9.788858 0.000000 33 H 8.370986 3.255211 0.000000 34 H 10.000804 2.600032 1.779337 0.000000 35 H 8.256555 3.058781 4.262357 4.741609 0.000000 36 H 9.987046 2.497011 4.715512 4.522089 1.776239 37 H 9.038822 2.474518 4.855735 4.871004 1.774229 38 H 8.721667 4.031715 2.595513 3.460840 3.485294 39 H 10.528870 4.316251 4.525147 4.583338 3.534982 40 H 13.943112 4.492576 6.144368 4.648114 6.435159 41 H 13.002520 5.802713 6.596417 6.118043 5.547894 42 H 11.840020 4.892816 3.583981 2.543556 6.827949 43 H 6.629135 5.143826 4.654092 5.379392 5.922827 44 H 11.049980 6.955310 4.764683 5.186657 7.110296 45 H 4.579801 6.835700 5.916292 7.082701 6.698993 46 H 4.595501 5.573005 4.512296 6.029287 3.809743 47 H 2.674563 8.949351 7.717017 9.132767 8.190546 48 H 2.674508 8.047877 6.722991 8.365395 6.074459 36 37 38 39 40 36 H 0.000000 37 H 1.772496 0.000000 38 H 3.984512 4.816834 0.000000 39 H 3.162739 4.703212 2.408230 0.000000 40 H 4.930191 6.133503 6.047962 4.950146 0.000000 41 H 4.513669 6.281210 4.763151 2.498951 4.299217 42 H 6.394846 7.166380 4.506765 5.345644 4.654807 43 H 6.815843 5.598133 6.649879 8.331906 9.351520 44 H 7.245767 8.326031 3.662310 4.642299 7.109044 45 H 7.999427 6.731496 7.456377 9.303337 11.182841 46 H 5.519802 4.915790 4.393682 6.008440 9.489163 47 H 9.731080 8.524116 8.824400 10.744231 13.286306 48 H 7.837960 7.193843 6.464534 8.076523 11.918070 41 42 43 44 45 41 H 0.000000 42 H 6.219851 0.000000 43 H 10.473570 7.599176 0.000000 44 H 5.770489 4.166370 9.281286 0.000000 45 H 11.648937 9.214433 2.253110 10.088137 0.000000 46 H 8.472025 8.004654 4.791878 7.447484 4.296631 47 H 13.196471 11.115038 4.700237 11.267994 2.452678 48 H 10.514014 10.157446 6.341591 8.996450 4.958858 46 47 48 46 H 0.000000 47 H 4.956924 0.000000 48 H 2.479986 4.305257 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757532 0.0624462 0.0596361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6920023443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000013 -0.000065 0.000048 Rot= 1.000000 -0.000041 -0.000005 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41738700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3443 3147. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2309 1072. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091532 A.U. after 7 cycles NFock= 7 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 -0.000025687 0.000001936 -0.000050245 2 9 -0.000003618 0.000000536 -0.000012370 3 9 -0.000007708 0.000000185 0.000003612 4 8 0.000038445 -0.000008560 -0.000013252 5 7 0.000004449 0.000009258 0.000042177 6 7 0.000028513 0.000011906 0.000001886 7 7 0.000015465 0.000006190 -0.000011731 8 7 0.000014042 -0.000018224 -0.000017103 9 7 -0.000014746 -0.000001375 0.000004228 10 6 -0.000006431 -0.000029814 0.000034410 11 6 -0.000004702 0.000007705 -0.000014116 12 6 -0.000007099 0.000003929 -0.000012078 13 6 -0.000011170 0.000014613 -0.000066328 14 6 0.000000351 -0.000012267 -0.000016932 15 6 -0.000000705 -0.000012986 0.000058850 16 6 -0.000020219 -0.000017342 0.000048262 17 6 0.000015659 0.000003246 0.000020993 18 6 -0.000041441 -0.000006556 -0.000021926 19 6 0.000016387 0.000002851 0.000012433 20 6 -0.000032134 -0.000007989 0.000010287 21 6 0.000001638 -0.000019540 -0.000007007 22 6 0.000027615 -0.000002878 0.000019230 23 6 0.000022635 0.000014124 -0.000028499 24 6 0.000016824 -0.000000339 0.000001275 25 6 -0.000028999 0.000017781 0.000030202 26 6 0.000015017 0.000007242 -0.000007400 27 6 -0.000005876 0.000003022 -0.000021763 28 6 -0.000023962 -0.000010956 0.000013095 29 6 0.000002662 -0.000002941 0.000017460 30 6 0.000004188 0.000006773 -0.000017726 31 6 0.000012774 0.000005323 -0.000006412 32 1 0.000009684 -0.000003368 0.000001074 33 1 0.000000564 -0.000003333 -0.000001719 34 1 -0.000000816 0.000000564 0.000003653 35 1 -0.000002009 0.000004799 0.000001352 36 1 -0.000000789 0.000006405 -0.000000948 37 1 -0.000004280 0.000002146 -0.000003997 38 1 -0.000017359 0.000014728 -0.000000618 39 1 0.000004999 0.000002538 0.000004194 40 1 -0.000001919 -0.000002972 -0.000000205 41 1 -0.000000978 0.000004208 0.000000290 42 1 -0.000000729 0.000011951 0.000010657 43 1 0.000004650 -0.000005858 -0.000006732 44 1 0.000001782 0.000000399 0.000004782 45 1 0.000000288 -0.000002480 0.000001557 46 1 0.000002729 0.000002022 0.000000810 47 1 0.000004796 -0.000001082 -0.000000636 48 1 -0.000002781 0.000004473 -0.000007025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066328 RMS 0.000016233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041668 RMS 0.000007381 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.91D-08 DEPred=-5.45D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.30D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00056 0.00267 0.00369 0.00462 0.00727 Eigenvalues --- 0.00803 0.01005 0.01293 0.01507 0.01641 Eigenvalues --- 0.01732 0.01799 0.01991 0.02059 0.02072 Eigenvalues --- 0.02102 0.02136 0.02143 0.02175 0.02180 Eigenvalues --- 0.02181 0.02189 0.02211 0.02215 0.02232 Eigenvalues --- 0.02241 0.02245 0.02269 0.02276 0.02285 Eigenvalues --- 0.02411 0.02514 0.02549 0.02771 0.02900 Eigenvalues --- 0.03880 0.04774 0.04914 0.04983 0.05434 Eigenvalues --- 0.05621 0.05700 0.05870 0.05958 0.06380 Eigenvalues --- 0.06801 0.08069 0.08863 0.09384 0.12840 Eigenvalues --- 0.14706 0.15917 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16030 0.16097 0.16171 0.16787 0.16985 Eigenvalues --- 0.17795 0.18981 0.19805 0.22011 0.22331 Eigenvalues --- 0.22693 0.23121 0.23561 0.23765 0.24068 Eigenvalues --- 0.24329 0.24719 0.24878 0.24992 0.25011 Eigenvalues --- 0.25045 0.25244 0.25607 0.25951 0.26229 Eigenvalues --- 0.26790 0.27912 0.28977 0.29536 0.30806 Eigenvalues --- 0.32087 0.33099 0.33746 0.34435 0.34467 Eigenvalues --- 0.34500 0.34691 0.34788 0.34875 0.35091 Eigenvalues --- 0.35374 0.35405 0.35418 0.35487 0.35493 Eigenvalues --- 0.35554 0.35628 0.35845 0.35937 0.36090 Eigenvalues --- 0.36877 0.41248 0.41690 0.42380 0.42800 Eigenvalues --- 0.42944 0.43500 0.45186 0.45468 0.46452 Eigenvalues --- 0.46741 0.47026 0.47537 0.47642 0.47758 Eigenvalues --- 0.48408 0.48565 0.49278 0.52130 0.53011 Eigenvalues --- 0.53233 0.55737 0.56222 0.57531 0.61695 Eigenvalues --- 0.63264 0.67656 1.26603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.81534232D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.61597 0.20114 -0.81711 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00231438 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30166 -0.00004 0.00005 -0.00015 -0.00010 3.30156 R2 3.23252 0.00002 -0.00005 0.00005 -0.00000 3.23252 R3 2.55184 -0.00001 0.00003 -0.00004 -0.00002 2.55182 R4 2.53086 0.00001 0.00003 0.00002 0.00005 2.53091 R5 2.65392 0.00003 -0.00003 0.00007 0.00003 2.65395 R6 1.84542 0.00002 -0.00001 0.00002 0.00002 1.84544 R7 2.55022 0.00002 -0.00001 0.00004 0.00004 2.55026 R8 2.73659 0.00000 0.00002 0.00001 0.00003 2.73662 R9 2.53382 -0.00001 -0.00002 -0.00002 -0.00004 2.53378 R10 2.45359 0.00002 -0.00004 0.00004 -0.00000 2.45359 R11 2.60116 -0.00002 0.00004 -0.00005 -0.00001 2.60115 R12 2.49962 0.00001 -0.00002 0.00002 0.00000 2.49963 R13 2.50122 -0.00001 0.00001 0.00001 0.00001 2.50123 R14 2.55606 -0.00003 0.00001 -0.00004 -0.00003 2.55603 R15 2.19712 -0.00002 -0.00001 -0.00001 -0.00002 2.19710 R16 2.94789 -0.00000 -0.00005 -0.00003 -0.00007 2.94781 R17 2.92109 0.00001 -0.00003 0.00001 -0.00002 2.92107 R18 2.89769 0.00002 -0.00003 0.00003 0.00001 2.89769 R19 2.89047 0.00001 -0.00001 0.00002 0.00001 2.89048 R20 2.84338 0.00001 -0.00003 0.00003 0.00000 2.84338 R21 2.06800 -0.00000 0.00001 -0.00000 0.00001 2.06802 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05970 0.00000 0.00002 0.00000 0.00002 2.05972 R24 2.63639 0.00003 -0.00005 0.00007 0.00002 2.63641 R25 2.63864 -0.00002 0.00002 -0.00006 -0.00004 2.63860 R26 2.06172 -0.00000 0.00000 -0.00001 -0.00001 2.06171 R27 2.06546 -0.00000 0.00002 -0.00001 0.00001 2.06548 R28 2.06553 -0.00000 0.00001 -0.00001 0.00001 2.06554 R29 2.61661 -0.00001 0.00005 -0.00003 0.00002 2.61663 R30 2.62886 0.00002 -0.00002 0.00004 0.00002 2.62888 R31 2.04876 0.00000 -0.00000 0.00001 0.00000 2.04877 R32 2.59442 0.00001 -0.00000 0.00002 0.00002 2.59444 R33 2.77700 0.00001 -0.00002 0.00003 0.00001 2.77701 R34 2.62010 0.00001 -0.00006 0.00003 -0.00003 2.62007 R35 2.04740 0.00000 -0.00001 0.00000 -0.00000 2.04740 R36 2.61860 -0.00002 0.00003 -0.00005 -0.00002 2.61858 R37 2.04869 0.00000 -0.00001 -0.00000 -0.00001 2.04869 R38 2.04318 0.00000 0.00001 0.00000 0.00001 2.04319 R39 2.04223 -0.00000 -0.00001 -0.00001 -0.00002 2.04221 R40 2.65097 0.00000 0.00000 0.00001 0.00001 2.65098 R41 2.65003 0.00001 -0.00003 0.00001 -0.00002 2.65001 R42 2.04367 0.00000 -0.00000 0.00001 0.00000 2.04368 R43 2.61619 -0.00002 0.00001 -0.00002 -0.00002 2.61617 R44 2.05015 0.00000 0.00001 0.00000 0.00002 2.05017 R45 2.61784 -0.00000 0.00001 0.00000 0.00001 2.61786 R46 2.04873 -0.00000 0.00001 -0.00001 0.00000 2.04874 R47 2.65011 0.00001 -0.00003 0.00002 -0.00001 2.65010 R48 2.04980 0.00000 -0.00000 0.00001 0.00000 2.04980 R49 2.64796 -0.00000 -0.00002 -0.00001 -0.00003 2.64794 R50 2.05005 0.00001 -0.00001 0.00001 0.00000 2.05005 R51 2.69917 -0.00000 0.00003 -0.00001 0.00003 2.69920 A1 1.56372 0.00001 -0.00002 0.00003 0.00002 1.56374 A2 1.86936 -0.00001 0.00019 -0.00014 0.00005 1.86941 A3 2.09769 0.00000 -0.00009 0.00003 -0.00005 2.09764 A4 1.91096 -0.00001 -0.00001 -0.00000 -0.00001 1.91096 A5 2.27386 0.00000 0.00010 -0.00004 0.00006 2.27391 A6 1.95558 -0.00000 0.00004 -0.00002 0.00002 1.95560 A7 1.79356 -0.00001 0.00002 -0.00000 0.00002 1.79358 A8 1.79144 0.00001 0.00001 0.00004 0.00005 1.79149 A9 1.87380 -0.00001 0.00006 -0.00006 0.00000 1.87380 A10 1.90499 -0.00000 0.00013 -0.00010 0.00003 1.90502 A11 1.93163 0.00000 -0.00004 0.00001 -0.00003 1.93159 A12 1.91946 0.00001 -0.00003 0.00008 0.00005 1.91951 A13 1.90852 0.00000 -0.00003 0.00007 0.00004 1.90855 A14 1.92480 -0.00001 -0.00008 -0.00000 -0.00008 1.92472 A15 1.94174 -0.00001 -0.00003 -0.00002 -0.00005 1.94169 A16 1.96951 -0.00000 0.00007 -0.00001 0.00006 1.96957 A17 1.85533 0.00001 0.00003 0.00003 0.00007 1.85540 A18 1.92019 0.00001 0.00002 0.00005 0.00007 1.92026 A19 1.90047 0.00000 -0.00005 -0.00001 -0.00006 1.90041 A20 1.87307 -0.00001 -0.00005 -0.00005 -0.00010 1.87298 A21 1.94425 0.00002 0.00003 0.00001 0.00004 1.94430 A22 1.89323 -0.00000 -0.00007 0.00003 -0.00004 1.89319 A23 1.87763 -0.00001 0.00005 -0.00004 0.00001 1.87764 A24 1.89626 -0.00001 0.00007 -0.00002 0.00006 1.89632 A25 1.94579 -0.00000 -0.00007 0.00001 -0.00005 1.94574 A26 1.90574 0.00000 -0.00002 0.00001 -0.00001 1.90573 A27 2.14699 -0.00002 0.00003 -0.00007 -0.00005 2.14695 A28 2.10636 0.00001 -0.00002 0.00003 0.00002 2.10638 A29 2.02982 0.00001 -0.00001 0.00004 0.00003 2.02985 A30 1.92522 -0.00000 -0.00000 -0.00001 -0.00001 1.92521 A31 1.93077 -0.00001 0.00003 -0.00005 -0.00002 1.93075 A32 1.92001 0.00000 0.00003 0.00001 0.00004 1.92005 A33 1.89958 0.00000 -0.00002 0.00001 -0.00001 1.89956 A34 1.89637 0.00000 -0.00003 0.00004 0.00000 1.89638 A35 1.89114 0.00000 -0.00001 0.00001 0.00000 1.89114 A36 1.98255 0.00000 -0.00001 0.00002 0.00001 1.98255 A37 2.10929 -0.00000 -0.00011 0.00001 -0.00010 2.10919 A38 2.19105 -0.00000 0.00012 -0.00003 0.00010 2.19114 A39 2.08242 0.00001 -0.00000 0.00002 0.00001 2.08243 A40 2.04276 0.00001 -0.00002 0.00003 0.00001 2.04277 A41 2.15801 -0.00001 0.00002 -0.00005 -0.00003 2.15798 A42 2.13398 -0.00000 -0.00001 -0.00000 -0.00001 2.13397 A43 2.05654 -0.00001 -0.00001 -0.00001 -0.00001 2.05653 A44 2.09263 0.00001 0.00002 0.00001 0.00003 2.09265 A45 2.00071 0.00001 -0.00006 0.00003 -0.00003 2.00068 A46 2.07721 0.00000 -0.00003 0.00000 -0.00003 2.07718 A47 2.20526 -0.00001 0.00010 -0.00004 0.00006 2.20532 A48 2.04862 0.00000 -0.00002 0.00001 -0.00001 2.04861 A49 2.11049 0.00000 -0.00006 0.00002 -0.00004 2.11045 A50 2.12408 -0.00000 0.00008 -0.00003 0.00005 2.12413 A51 2.06656 -0.00000 0.00001 -0.00002 -0.00001 2.06655 A52 2.12153 0.00000 -0.00001 0.00000 -0.00001 2.12152 A53 2.09509 0.00000 -0.00000 0.00002 0.00002 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-3.11812 0.00000 -0.00030 0.00030 0.00000 -3.11812 D61 1.06240 0.00000 -0.00029 0.00033 0.00004 1.06244 D62 -1.02637 0.00000 -0.00031 0.00034 0.00002 -1.02634 D63 1.92194 0.00000 0.00067 -0.00022 0.00045 1.92240 D64 -1.24799 0.00000 0.00067 -0.00013 0.00054 -1.24745 D65 -2.18134 -0.00000 0.00070 -0.00021 0.00049 -2.18085 D66 0.93191 -0.00000 0.00069 -0.00012 0.00057 0.93249 D67 -0.11611 -0.00000 0.00062 -0.00023 0.00040 -0.11571 D68 2.99715 0.00000 0.00062 -0.00014 0.00048 2.99763 D69 -0.00133 -0.00000 -0.00003 -0.00006 -0.00010 -0.00143 D70 3.14117 -0.00000 -0.00003 -0.00009 -0.00012 3.14105 D71 3.13606 0.00000 0.00006 -0.00002 0.00004 3.13609 D72 -0.00463 -0.00000 0.00005 -0.00004 0.00001 -0.00461 D73 3.14130 0.00000 0.00004 0.00006 0.00010 3.14140 D74 0.00804 0.00000 0.00002 0.00009 0.00011 0.00815 D75 0.00380 0.00000 -0.00005 0.00002 -0.00003 0.00377 D76 -3.12946 0.00000 -0.00006 0.00005 -0.00002 -3.12948 D77 -3.13861 -0.00000 -0.00003 0.00000 -0.00002 -3.13864 D78 0.00302 -0.00000 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-0.00003 0.00003 0.00001 -3.14014 D97 3.14081 -0.00000 0.00001 -0.00004 -0.00003 3.14078 D98 -0.00221 -0.00000 0.00001 -0.00003 -0.00002 -0.00223 D99 -0.00210 -0.00000 0.00003 -0.00003 0.00000 -0.00210 D100 3.13806 -0.00000 0.00003 -0.00001 0.00002 3.13808 D101 -3.13740 -0.00000 -0.00021 0.00000 -0.00021 -3.13761 D102 0.01047 -0.00000 -0.00048 -0.00001 -0.00050 0.00997 D103 0.00385 -0.00000 -0.00023 -0.00001 -0.00024 0.00360 D104 -3.13147 -0.00000 -0.00051 -0.00003 -0.00054 -3.13201 D105 3.13823 0.00000 0.00016 -0.00000 0.00016 3.13839 D106 -0.00154 -0.00000 0.00013 -0.00001 0.00012 -0.00142 D107 -0.00303 0.00000 0.00018 0.00001 0.00020 -0.00283 D108 3.14039 0.00000 0.00016 0.00000 0.00016 3.14055 D109 -0.00204 0.00000 0.00012 0.00001 0.00013 -0.00191 D110 -3.14060 -0.00000 -0.00003 -0.00001 -0.00003 -3.14063 D111 3.13338 0.00000 0.00039 0.00002 0.00042 3.13379 D112 -0.00518 0.00000 0.00025 0.00001 0.00026 -0.00492 D113 0.00042 -0.00000 -0.00003 -0.00000 -0.00003 0.00039 D114 -3.14002 -0.00000 -0.00007 -0.00001 -0.00008 -3.14010 D115 3.14016 -0.00000 0.00000 0.00000 0.00001 3.14016 D116 -0.00028 -0.00000 -0.00004 -0.00000 -0.00004 -0.00032 D117 -0.00064 -0.00000 0.00004 0.00000 0.00004 -0.00060 D118 -3.14104 -0.00000 -0.00003 -0.00001 -0.00004 -3.14108 D119 3.13793 0.00000 0.00019 0.00001 0.00020 3.13813 D120 -0.00248 0.00000 0.00012 0.00000 0.00012 -0.00236 D121 0.00144 -0.00000 -0.00009 -0.00000 -0.00009 0.00136 D122 -3.14134 0.00000 -0.00002 0.00001 -0.00001 -3.14134 D123 -3.14130 -0.00000 -0.00005 0.00000 -0.00004 -3.14134 D124 -0.00090 0.00000 0.00002 0.00001 0.00004 -0.00086 Item Value Threshold Converged? Maximum Force 0.000042 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.014889 0.000006 NO RMS Displacement 0.002314 0.000004 NO Predicted change in Energy=-7.626694D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751114 -1.696129 2.570410 2 9 0 -3.565521 -1.124528 1.733793 3 9 0 -6.998059 -1.099152 -1.440616 4 8 0 -0.862911 0.284925 -1.252563 5 7 0 -2.131823 2.034890 0.728044 6 7 0 1.549695 -1.021709 0.233460 7 7 0 -1.827670 2.735458 -0.384589 8 7 0 -3.508046 3.735718 0.733542 9 7 0 8.650039 0.932335 -1.676664 10 6 0 -1.553958 -0.210480 -0.134800 11 6 0 -0.885107 -1.561959 0.264552 12 6 0 -1.432335 0.802482 1.026453 13 6 0 -3.029124 -0.454531 -0.474832 14 6 0 -0.803486 -2.514326 -0.929578 15 6 0 0.478854 -1.381302 0.873605 16 6 0 -3.962533 -0.895571 0.463576 17 6 0 -3.506040 -0.244266 -1.770192 18 6 0 2.650532 -0.966543 1.057946 19 6 0 -5.297304 -1.119518 0.171144 20 6 0 -4.837134 -0.455466 -2.114964 21 6 0 -3.135103 2.641685 1.378450 22 6 0 2.402799 -1.300705 2.366329 23 6 0 -5.711705 -0.890063 -1.131912 24 6 0 3.946175 -0.566990 0.491213 25 6 0 -2.682886 3.743478 -0.338163 26 6 0 5.122445 -0.581848 1.255491 27 6 0 4.016922 -0.158271 -0.848360 28 6 0 6.332579 -0.197108 0.703978 29 6 0 5.222113 0.228101 -1.411671 30 6 0 6.389183 0.211491 -0.636353 31 6 0 7.635480 0.608753 -1.210042 32 1 0 -1.527186 -2.008130 1.030228 33 1 0 -0.374920 1.032882 1.180037 34 1 0 -1.849731 0.402454 1.950447 35 1 0 -0.148498 -2.102081 -1.698570 36 1 0 -1.794654 -2.677301 -1.360488 37 1 0 -0.403641 -3.480391 -0.610883 38 1 0 -1.062473 1.238898 -1.314104 39 1 0 -2.799105 0.087648 -2.522175 40 1 0 -5.985090 -1.460591 0.935638 41 1 0 -5.194887 -0.289192 -3.124755 42 1 0 -3.549197 2.262181 2.302313 43 1 0 3.085520 -1.332663 3.203448 44 1 0 -2.702321 4.506741 -1.104078 45 1 0 5.099912 -0.901780 2.291903 46 1 0 3.108454 -0.147467 -1.439915 47 1 0 7.236319 -0.213204 1.303633 48 1 0 5.265909 0.543958 -2.448589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433959 0.000000 3 F 8.746108 4.675450 0.000000 4 O 4.598345 4.267199 6.292144 0.000000 5 N 5.062227 3.612333 6.181065 2.931778 0.000000 6 N 2.560061 5.331698 8.710489 3.120292 4.810507 7 N 5.917864 4.733621 6.523216 2.772951 1.349539 8 N 7.142793 4.962439 6.346899 4.780097 2.187884 9 N 9.345559 12.848417 15.781179 9.544381 11.101657 10 C 3.852099 2.893702 5.668609 1.404410 2.473887 11 C 2.830584 3.087821 6.363173 2.390212 3.834899 12 C 3.659823 2.960436 6.378081 2.405415 1.448158 13 C 5.010515 2.369525 4.135302 2.417465 2.906764 14 C 3.916139 4.080922 6.374685 2.818449 5.020712 15 C 1.747109 4.142804 7.831950 3.016162 4.301998 16 C 5.224760 1.350368 3.589123 3.734483 3.465408 17 C 6.250768 3.613352 3.610214 2.744834 3.650234 18 C 2.535277 6.254682 9.967733 4.387358 5.655825 19 C 6.532406 2.332589 2.343235 4.864489 4.503410 20 C 7.397330 4.108233 2.353439 4.133565 4.647933 21 C 5.944752 3.807347 6.071525 4.199929 1.340821 22 C 1.710577 6.004331 10.144436 5.125960 5.862846 23 C 7.491659 3.587945 1.339299 4.990587 4.983006 24 C 3.975730 7.634162 11.126159 5.185925 6.615733 25 C 7.059850 5.363724 6.579300 4.013730 2.088000 26 C 4.698847 8.718029 12.427518 6.547222 7.729807 27 C 4.971770 8.068124 11.070946 4.916561 6.715808 28 C 6.073169 9.994650 13.532143 7.472315 8.753770 29 C 6.288836 9.431122 12.292073 6.087369 7.869132 30 C 6.760929 10.319819 13.475269 7.278597 8.820085 31 C 8.185279 11.710373 14.734672 8.504664 10.059336 32 H 2.767699 2.330357 6.071389 3.303104 4.099135 33 H 3.263218 3.891144 7.435009 2.591355 2.072444 34 H 3.398941 2.307065 6.345030 3.353640 2.058809 35 H 4.381585 4.940928 6.927402 2.531226 5.190044 36 H 4.784934 3.888657 5.438051 3.107181 5.165306 37 H 3.825922 4.587492 7.060107 3.847114 5.932762 38 H 5.195472 4.597903 6.380726 0.976564 2.438745 39 H 6.459128 4.491106 4.495496 2.323721 3.847199 40 H 6.935734 2.569884 2.608319 5.837103 5.206645 41 H 8.352803 5.192120 2.596880 4.754023 5.443141 42 H 5.850878 3.434135 6.099403 4.874712 2.130478 43 H 2.445873 6.814657 11.104072 6.169500 6.684961 44 H 7.993977 6.364733 7.070548 4.607516 3.129247 45 H 4.429515 8.686244 12.662210 7.037526 7.960382 46 H 4.902867 7.454463 10.151222 3.999225 6.076448 47 H 6.772125 10.848747 14.523544 8.507632 9.651286 48 H 7.112784 9.913138 12.414536 6.249800 8.187814 6 7 8 9 10 6 N 0.000000 7 N 5.089684 0.000000 8 N 6.961604 2.252643 0.000000 9 N 7.608005 10.709954 12.707757 0.000000 10 C 3.228989 2.969153 4.488314 10.382915 0.000000 11 C 2.494213 4.447202 5.930021 10.045339 1.559916 12 C 3.584551 2.425640 3.605309 10.439251 1.545765 13 C 4.667863 3.409936 4.387223 11.822463 1.533394 14 C 3.019606 5.376449 7.010254 10.089932 2.550017 15 C 1.298381 4.883730 6.488365 8.867077 2.553434 16 C 5.518471 4.296673 4.661361 12.922804 2.574614 17 C 5.493586 3.689929 4.702017 12.213247 2.546816 18 C 1.376468 5.986653 7.755294 6.861335 4.435314 19 C 6.847981 5.216133 5.204907 14.218048 3.864271 20 C 6.828419 4.715195 5.238940 13.565468 3.841915 21 C 6.056301 2.196925 1.323595 12.294112 3.595106 22 C 2.314035 6.461814 7.935341 7.769187 4.806263 23 C 7.389824 5.365503 5.452879 14.487152 4.329310 24 C 2.452820 6.708985 8.610310 5.392031 5.547112 25 C 6.399102 1.322745 1.352591 11.752843 4.116992 26 C 3.742000 7.873912 9.664325 4.830549 6.829727 27 C 2.828970 6.538197 8.619206 4.831281 5.616637 28 C 4.876202 8.739256 10.597448 3.509091 7.931028 29 C 4.213684 7.552562 9.649922 3.509536 6.909262 30 C 5.069320 8.599446 10.594901 2.591010 7.970138 31 C 6.463658 9.734241 11.735995 1.162657 9.288329 32 H 3.327922 4.959196 6.083060 10.933870 2.142323 33 H 2.970100 2.730806 4.161870 9.466823 2.159833 34 H 4.066003 3.300877 3.916825 11.121236 2.193496 35 H 2.789946 5.286582 7.161119 9.307116 2.828223 36 H 4.057872 5.500130 6.960423 11.055363 2.765041 37 H 3.251700 6.380897 7.969758 10.128038 3.498885 38 H 3.785329 1.920734 4.050653 9.724111 1.932101 39 H 5.266521 3.538907 4.940720 11.511354 2.709027 40 H 7.580148 6.052600 5.760054 15.057796 4.726895 41 H 7.569912 5.291046 5.825101 13.973943 4.711941 42 H 6.408025 3.226002 2.152683 12.900470 4.004317 43 H 3.358018 7.318679 8.675485 7.740128 5.824770 44 H 7.101577 2.102408 2.149539 11.915549 4.950799 45 H 4.105559 8.269493 9.901102 5.631776 7.116233 46 H 2.448308 5.812942 7.973777 5.650769 4.842043 47 H 5.842658 9.679908 11.461255 3.491852 8.907192 48 H 4.843030 7.705948 9.863852 3.492713 7.241090 11 12 13 14 15 11 C 0.000000 12 C 2.543724 0.000000 13 C 2.523865 2.526593 0.000000 14 C 1.529578 3.901630 3.066433 0.000000 15 C 1.504650 2.906013 3.870800 2.485882 0.000000 16 C 3.155034 3.098729 1.395128 3.813244 4.486644 17 C 3.570124 3.635541 1.396287 3.628168 4.915475 18 C 3.672158 4.449746 5.905087 4.275059 2.218602 19 C 4.435309 4.400412 2.450334 4.832337 5.824602 20 C 4.743937 4.800374 2.441093 4.681278 6.168342 21 C 4.896312 2.531006 3.610047 6.111291 5.431388 22 C 3.911016 4.574594 6.188214 4.755643 2.436450 23 C 5.069280 5.082938 2.796012 5.173952 6.525828 24 C 4.937877 5.575868 7.042775 5.326354 3.582129 25 C 5.634088 3.474985 4.214480 6.560642 6.142341 26 C 6.167111 6.703280 8.334164 6.604971 4.727357 27 C 5.219081 5.842292 7.062157 5.365997 4.120546 28 C 7.358730 7.835628 9.439139 7.678635 5.974713 29 C 6.581199 7.110277 8.332260 6.637858 5.505559 30 C 7.541356 8.018125 9.443207 7.697437 6.304677 31 C 8.915538 9.341557 10.742666 9.002690 7.714869 32 H 1.094346 2.812214 2.633380 2.149609 2.107520 33 H 2.798501 1.093069 3.463493 4.149317 2.578975 34 H 2.762546 1.089958 2.829729 4.230458 3.124689 35 H 2.165218 4.184551 3.536942 1.091010 2.743934 36 H 2.170718 4.235286 2.692398 1.093004 3.440875 37 H 2.163001 4.699157 4.008428 1.093035 2.718212 38 H 3.220002 2.409453 2.727598 3.781748 3.745291 39 H 3.761706 3.869341 2.130370 3.645425 4.943090 40 H 5.144945 5.085010 3.426269 5.606996 6.464727 41 H 5.628636 5.707984 3.426362 5.390216 7.026444 42 H 5.086639 2.870479 3.919635 6.387415 5.616170 43 H 4.945257 5.450611 7.189557 5.796775 3.496461 44 H 6.481090 4.457977 5.011683 7.275397 6.978549 45 H 6.353459 6.868488 8.598609 6.915804 4.857540 46 H 4.566675 5.253964 6.220573 4.600624 3.713424 47 H 8.297975 8.732354 10.421156 8.655684 6.871151 48 H 7.044928 7.550444 8.584885 6.964053 6.136733 16 17 18 19 20 16 C 0.000000 17 C 2.371140 0.000000 18 C 6.640102 6.813475 0.000000 19 C 1.384660 2.782711 7.998620 0.000000 20 C 2.758168 1.391145 8.148233 2.424668 0.000000 21 C 3.746173 4.287220 6.826097 4.503260 4.969225 22 C 6.655979 7.289805 1.372917 8.008949 8.556462 23 C 2.367533 2.385249 8.644555 1.386482 1.385691 24 C 7.915580 7.794461 1.469530 9.265508 9.162484 25 C 4.878634 4.316294 7.251122 5.544665 5.042711 26 C 9.124822 9.149834 2.509455 10.489808 10.515186 27 C 8.120130 7.579719 2.480792 9.419034 8.949130 28 C 10.321579 10.145057 3.778200 11.678568 11.522833 29 C 9.441236 8.748276 3.760214 10.722851 10.106945 30 C 10.468690 9.970393 4.270354 11.789725 11.342897 31 C 11.814309 11.188158 5.698687 13.120652 12.550599 32 H 2.736749 3.856090 4.305694 3.967549 4.822733 33 H 4.135604 4.487635 3.628494 5.466311 5.743132 34 H 2.891295 4.123683 4.787805 4.167503 5.117438 35 H 4.547242 3.837929 4.089302 5.565202 4.986786 36 H 3.346860 3.002725 5.341835 4.128092 3.842196 37 H 4.527855 4.630484 4.293297 5.489374 5.573894 38 H 4.015776 2.894618 4.927170 5.069702 4.214298 39 H 3.351864 1.084160 6.605083 3.866810 2.148105 40 H 2.152400 3.866090 8.650607 1.083435 3.410902 41 H 3.842201 2.165425 8.916524 3.400424 1.084118 42 H 3.677390 4.782200 7.099983 4.362757 5.343849 43 H 7.574497 8.328887 2.219557 8.916952 9.582454 44 H 5.764603 4.864333 7.955138 6.325734 5.495708 45 H 9.245039 9.539149 2.743411 10.613536 10.879548 46 H 7.360829 6.623442 2.668312 8.613778 7.980158 47 H 11.251028 11.173525 4.653743 12.617276 12.550449 48 H 9.783511 8.833380 4.627914 11.009615 10.157835 21 22 23 24 25 21 C 0.000000 22 C 6.869258 0.000000 23 C 5.041234 8.845987 0.000000 24 C 7.824786 2.537007 9.798651 0.000000 25 C 2.089309 7.656518 5.592270 7.950626 0.000000 26 C 8.865291 3.024432 11.098355 1.402837 9.064843 27 C 7.996869 3.774225 9.760231 1.402324 7.769902 28 C 9.907102 4.407325 12.203092 2.424254 9.894084 29 C 9.135274 4.955710 10.994405 2.425109 8.717759 30 C 10.033808 5.214796 12.161023 2.801022 9.739932 31 C 11.262262 6.619472 13.431302 4.229375 10.819212 32 H 4.932284 4.210748 4.840983 5.685517 6.024046 33 H 3.200972 3.816889 6.125692 4.658962 3.870268 34 H 2.644526 4.599753 5.107482 6.054892 4.134529 35 H 6.394621 4.865667 5.721832 4.890603 6.514936 36 H 6.131084 5.779515 4.311583 6.390565 6.562051 37 H 6.992720 4.635831 5.929318 5.350086 7.579817 38 H 3.676065 5.657144 5.116739 5.622007 3.138650 39 H 4.674492 7.272193 3.372238 7.416728 4.260107 40 H 5.014696 8.510530 2.162176 9.981285 6.293605 41 H 5.754269 9.428680 2.144661 9.834196 5.507965 42 H 1.081212 6.937184 5.138773 8.213702 3.149103 43 H 7.604091 1.080693 9.817454 2.946727 8.460776 44 H 3.135073 8.475400 6.179212 8.514118 1.081468 45 H 9.011438 2.727471 11.340798 2.164642 9.437565 46 H 7.396253 4.039232 8.856722 2.146399 7.063493 47 H 10.757434 5.067041 13.192473 3.407380 10.804697 48 H 9.466979 5.897763 11.148903 3.408568 8.824634 26 27 28 29 30 26 C 0.000000 27 C 2.414081 0.000000 28 C 1.384419 2.788105 0.000000 29 C 2.789211 1.385311 2.426913 0.000000 30 C 2.411034 2.410247 1.402372 1.401229 0.000000 31 C 3.716413 3.716597 2.451619 2.451507 1.428353 32 H 6.804602 6.139073 8.072308 7.517755 8.388868 33 H 5.730102 4.982120 6.835938 6.220241 7.051740 34 H 7.075525 6.524213 8.298396 7.832319 8.637575 35 H 6.230603 4.674610 7.169764 5.861358 7.015852 36 H 7.686385 6.354699 8.744444 7.594669 8.708885 37 H 6.513257 5.534822 7.608250 6.785520 7.731306 38 H 6.940543 5.288597 7.798819 6.366102 7.552621 39 H 8.801700 7.022845 9.689004 8.098943 9.380633 40 H 11.146830 10.242994 12.384467 11.574236 12.585294 41 H 11.212472 9.489813 12.147023 10.569586 11.858900 42 H 9.185952 8.545847 10.307875 9.739972 10.564681 43 H 2.916732 4.320169 4.252086 5.319806 5.295534 44 H 9.627474 8.183884 10.345274 9.010995 10.065951 45 H 1.084903 3.403957 2.130149 3.874019 3.387665 46 H 3.392647 1.084144 3.872173 2.146952 3.396725 47 H 2.146318 3.872804 1.084708 3.409494 2.159063 48 H 3.874045 2.147981 3.409640 1.084842 2.157887 31 32 33 34 35 31 C 0.000000 32 H 9.788837 0.000000 33 H 8.370117 3.255444 0.000000 34 H 10.000024 2.600337 1.779337 0.000000 35 H 8.256972 3.058749 4.262116 4.741541 0.000000 36 H 9.987402 2.496969 4.715439 4.522191 1.776234 37 H 9.039223 2.474500 4.855703 4.871147 1.774232 38 H 8.721370 4.031754 2.595363 3.460738 3.485011 39 H 10.529662 4.316205 4.525098 4.583095 3.535386 40 H 13.942957 4.492399 6.144196 4.647791 6.435555 41 H 13.003490 5.802643 6.596302 6.117689 5.548569 42 H 11.839234 4.893085 3.584232 2.543734 6.827782 43 H 6.629489 5.143559 4.654529 5.379344 5.922892 44 H 11.048785 6.955555 4.764627 5.186734 7.109990 45 H 4.579785 6.836246 5.912102 7.079207 6.701522 46 H 4.595505 5.572507 4.515669 6.031631 3.807250 47 H 2.674603 8.949611 7.713558 9.129826 8.192472 48 H 2.674521 8.047450 6.724947 8.366831 6.072878 36 37 38 39 40 36 H 0.000000 37 H 1.772506 0.000000 38 H 3.984326 4.816665 0.000000 39 H 3.162811 4.703422 2.408464 0.000000 40 H 4.930753 6.133831 6.048201 4.950153 0.000000 41 H 4.514121 6.281667 4.763440 2.498977 4.299231 42 H 6.394765 7.166475 4.506592 5.344803 4.654074 43 H 6.815692 5.597865 6.650342 8.332397 9.350684 44 H 7.245692 8.325950 3.662241 4.642063 7.109575 45 H 8.001717 6.735317 7.453911 9.303159 11.181636 46 H 5.517865 4.912279 4.397098 6.010475 9.489999 47 H 9.732820 8.526950 8.822194 10.744163 13.285219 48 H 7.836582 7.191407 6.466716 8.078247 11.918732 41 42 43 44 45 41 H 0.000000 42 H 6.218590 0.000000 43 H 10.473783 7.599633 0.000000 44 H 5.770355 4.166383 9.281838 0.000000 45 H 11.648963 9.209661 2.252632 10.082640 0.000000 46 H 8.473739 8.008433 4.792289 7.452486 4.296668 47 H 13.196639 11.110908 4.700173 11.262838 2.452560 48 H 10.515683 10.160189 6.342028 9.000224 4.958828 46 47 48 46 H 0.000000 47 H 4.956879 0.000000 48 H 2.479940 4.305227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757693 0.0624489 0.0596365 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.7024539620 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000017 -0.000134 0.000078 Rot= 1.000000 -0.000090 -0.000009 0.000009 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= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1458. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3586 835. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2919 1150. Error on total polarization charges = 0.01049 SCF Done: E(RPBE1PBE) = -1793.75091541 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 -0.000016129 -0.000002603 -0.000028836 2 9 -0.000003924 -0.000001345 -0.000008474 3 9 0.000010215 0.000002110 0.000007569 4 8 0.000040152 -0.000002003 -0.000003340 5 7 0.000029280 0.000005075 0.000018898 6 7 0.000021950 0.000009235 -0.000009830 7 7 0.000022548 -0.000006930 -0.000016055 8 7 0.000006598 -0.000001209 0.000006941 9 7 0.000000525 0.000001774 -0.000010143 10 6 -0.000013821 -0.000006175 0.000016356 11 6 -0.000004501 -0.000011569 -0.000008698 12 6 -0.000005580 0.000011754 0.000009025 13 6 -0.000006459 0.000010262 -0.000044577 14 6 0.000002534 -0.000012875 -0.000018507 15 6 -0.000004147 -0.000008082 0.000045977 16 6 -0.000032181 -0.000015554 0.000030127 17 6 0.000005442 -0.000000074 0.000009314 18 6 -0.000036743 -0.000011496 -0.000014544 19 6 0.000036511 0.000001629 0.000028969 20 6 -0.000016824 -0.000002733 0.000009793 21 6 -0.000023863 -0.000008215 -0.000012053 22 6 0.000022945 0.000002119 0.000011702 23 6 -0.000009468 0.000010485 -0.000038990 24 6 0.000017002 0.000001421 0.000006691 25 6 -0.000029974 -0.000002299 0.000036021 26 6 0.000013536 0.000001064 0.000004273 27 6 -0.000001558 0.000009443 -0.000035796 28 6 -0.000007264 -0.000010521 0.000021591 29 6 -0.000006263 -0.000002058 0.000007597 30 6 0.000003507 0.000006849 -0.000029367 31 6 -0.000009707 0.000000517 0.000021761 32 1 0.000007392 0.000004156 -0.000002932 33 1 0.000000415 -0.000006389 -0.000003791 34 1 0.000001653 0.000004704 -0.000001813 35 1 -0.000000095 0.000004272 -0.000000743 36 1 0.000002864 0.000007021 0.000000838 37 1 -0.000005773 0.000004820 -0.000001891 38 1 -0.000020546 0.000006287 -0.000001006 39 1 0.000003573 0.000003179 0.000003597 40 1 -0.000006457 -0.000002912 -0.000002301 41 1 -0.000003157 0.000003725 -0.000001822 42 1 0.000003168 0.000008106 0.000005992 43 1 0.000003991 -0.000006833 -0.000005352 44 1 0.000004146 -0.000002375 0.000005568 45 1 0.000000039 -0.000000017 -0.000003754 46 1 0.000004575 0.000001658 0.000003239 47 1 0.000002936 -0.000001496 -0.000000957 48 1 -0.000003062 0.000004095 -0.000006268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045977 RMS 0.000014202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029569 RMS 0.000006854 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -8.87D-08 DEPred=-7.63D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 9.05D-03 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00256 0.00366 0.00465 0.00716 Eigenvalues --- 0.00805 0.00997 0.01293 0.01486 0.01559 Eigenvalues --- 0.01730 0.01800 0.01993 0.01996 0.02063 Eigenvalues --- 0.02073 0.02135 0.02142 0.02174 0.02180 Eigenvalues --- 0.02182 0.02187 0.02211 0.02214 0.02216 Eigenvalues --- 0.02237 0.02246 0.02270 0.02277 0.02285 Eigenvalues --- 0.02413 0.02475 0.02517 0.02809 0.02907 Eigenvalues --- 0.03884 0.04760 0.04898 0.04968 0.05473 Eigenvalues --- 0.05617 0.05697 0.05886 0.05911 0.06455 Eigenvalues --- 0.06837 0.08081 0.09057 0.09424 0.12878 Eigenvalues --- 0.14703 0.15786 0.15961 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16051 0.16108 0.16207 0.16511 0.17000 Eigenvalues --- 0.17857 0.18979 0.20048 0.22000 0.22222 Eigenvalues --- 0.22642 0.22913 0.23511 0.23845 0.24068 Eigenvalues --- 0.24332 0.24773 0.24953 0.24971 0.25012 Eigenvalues --- 0.25127 0.25282 0.25574 0.26038 0.26254 Eigenvalues --- 0.27144 0.28017 0.28798 0.29442 0.30577 Eigenvalues --- 0.32126 0.33099 0.33806 0.34438 0.34470 Eigenvalues --- 0.34500 0.34674 0.34796 0.34954 0.35175 Eigenvalues --- 0.35403 0.35404 0.35434 0.35484 0.35498 Eigenvalues --- 0.35558 0.35630 0.35842 0.35921 0.36054 Eigenvalues --- 0.37291 0.41426 0.41713 0.42395 0.42763 Eigenvalues --- 0.42939 0.43628 0.45044 0.45463 0.46454 Eigenvalues --- 0.46753 0.46964 0.47512 0.47639 0.47782 Eigenvalues --- 0.48463 0.48569 0.49138 0.52184 0.52885 Eigenvalues --- 0.53638 0.54342 0.56722 0.58164 0.61739 Eigenvalues --- 0.63608 0.70695 1.27450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.44678078D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 2.54008 -1.54008 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00377202 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00001134 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30156 -0.00002 -0.00016 0.00001 -0.00014 3.30141 R2 3.23252 0.00002 -0.00000 0.00001 0.00001 3.23253 R3 2.55182 -0.00001 -0.00003 -0.00000 -0.00003 2.55179 R4 2.53091 -0.00001 0.00008 -0.00004 0.00004 2.53095 R5 2.65395 0.00002 0.00005 0.00000 0.00005 2.65400 R6 1.84544 0.00001 0.00002 0.00000 0.00003 1.84546 R7 2.55026 0.00000 0.00006 -0.00002 0.00003 2.55029 R8 2.73662 -0.00001 0.00004 -0.00002 0.00002 2.73664 R9 2.53378 0.00001 -0.00006 0.00003 -0.00003 2.53375 R10 2.45359 0.00002 -0.00000 0.00001 0.00001 2.45360 R11 2.60115 -0.00001 -0.00002 -0.00000 -0.00002 2.60113 R12 2.49963 0.00002 0.00000 0.00001 0.00001 2.49964 R13 2.50123 -0.00001 0.00002 -0.00002 0.00000 2.50123 R14 2.55603 -0.00001 -0.00005 0.00000 -0.00004 2.55598 R15 2.19710 0.00000 -0.00002 0.00001 -0.00001 2.19709 R16 2.94781 0.00001 -0.00011 0.00005 -0.00006 2.94775 R17 2.92107 0.00002 -0.00003 0.00002 -0.00000 2.92107 R18 2.89769 0.00002 0.00001 0.00002 0.00003 2.89773 R19 2.89048 0.00001 0.00002 0.00000 0.00002 2.89050 R20 2.84338 0.00001 0.00000 0.00002 0.00002 2.84339 R21 2.06802 -0.00001 0.00002 -0.00001 0.00001 2.06802 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05972 -0.00001 0.00003 -0.00002 0.00001 2.05974 R24 2.63641 0.00003 0.00003 0.00002 0.00005 2.63645 R25 2.63860 -0.00001 -0.00006 0.00001 -0.00005 2.63855 R26 2.06171 -0.00000 -0.00001 -0.00000 -0.00001 2.06170 R27 2.06548 -0.00001 0.00002 -0.00001 0.00001 2.06549 R28 2.06554 -0.00000 0.00001 -0.00001 -0.00000 2.06554 R29 2.61663 -0.00002 0.00003 -0.00004 -0.00000 2.61662 R30 2.62888 0.00001 0.00003 0.00000 0.00003 2.62892 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59444 0.00001 0.00003 -0.00000 0.00003 2.59446 R33 2.77701 0.00002 0.00002 0.00002 0.00004 2.77705 R34 2.62007 0.00003 -0.00004 0.00004 0.00000 2.62007 R35 2.04740 0.00000 -0.00001 0.00001 0.00000 2.04740 R36 2.61858 -0.00001 -0.00003 -0.00000 -0.00004 2.61854 R37 2.04869 0.00000 -0.00001 0.00001 -0.00000 2.04868 R38 2.04319 -0.00000 0.00001 -0.00001 0.00001 2.04320 R39 2.04221 -0.00000 -0.00002 0.00000 -0.00002 2.04219 R40 2.65098 0.00001 0.00001 0.00001 0.00002 2.65100 R41 2.65001 0.00002 -0.00003 0.00004 0.00000 2.65001 R42 2.04368 -0.00000 0.00001 -0.00001 0.00000 2.04368 R43 2.61617 -0.00001 -0.00003 -0.00000 -0.00003 2.61614 R44 2.05017 -0.00000 0.00003 -0.00001 0.00001 2.05018 R45 2.61786 -0.00001 0.00002 -0.00002 0.00001 2.61786 R46 2.04874 -0.00001 0.00000 -0.00001 -0.00001 2.04872 R47 2.65010 0.00002 -0.00002 0.00003 0.00001 2.65011 R48 2.04980 0.00000 0.00001 -0.00000 0.00001 2.04981 R49 2.64794 0.00000 -0.00004 0.00001 -0.00003 2.64791 R50 2.05005 0.00001 0.00000 0.00000 0.00001 2.05006 R51 2.69920 -0.00001 0.00004 -0.00003 0.00001 2.69920 A1 1.56374 0.00000 0.00003 -0.00000 0.00002 1.56376 A2 1.86941 -0.00002 0.00007 -0.00009 -0.00002 1.86939 A3 2.09764 0.00000 -0.00008 0.00005 -0.00003 2.09761 A4 1.91096 0.00000 -0.00001 0.00002 0.00000 1.91096 A5 2.27391 -0.00001 0.00009 -0.00006 0.00002 2.27394 A6 1.95560 -0.00000 0.00002 -0.00001 0.00002 1.95562 A7 1.79358 -0.00002 0.00004 -0.00005 -0.00001 1.79357 A8 1.79149 -0.00001 0.00007 -0.00005 0.00002 1.79151 A9 1.87380 -0.00000 0.00000 -0.00003 -0.00003 1.87377 A10 1.90502 -0.00000 0.00004 -0.00005 -0.00001 1.90501 A11 1.93159 0.00000 -0.00005 0.00005 0.00000 1.93160 A12 1.91951 0.00000 0.00008 -0.00001 0.00007 1.91958 A13 1.90855 -0.00000 0.00006 -0.00003 0.00003 1.90858 A14 1.92472 0.00000 -0.00013 0.00007 -0.00006 1.92466 A15 1.94169 -0.00000 -0.00007 0.00002 -0.00005 1.94165 A16 1.96957 -0.00000 0.00009 -0.00002 0.00007 1.96964 A17 1.85540 0.00000 0.00010 -0.00005 0.00005 1.85545 A18 1.92026 0.00000 0.00010 -0.00003 0.00008 1.92034 A19 1.90041 0.00000 -0.00009 0.00004 -0.00005 1.90036 A20 1.87298 -0.00000 -0.00015 0.00004 -0.00011 1.87287 A21 1.94430 0.00000 0.00007 -0.00003 0.00003 1.94433 A22 1.89319 0.00000 -0.00006 0.00006 -0.00000 1.89319 A23 1.87764 -0.00001 0.00001 -0.00004 -0.00003 1.87761 A24 1.89632 -0.00001 0.00009 -0.00005 0.00004 1.89635 A25 1.94574 0.00000 -0.00008 0.00004 -0.00004 1.94570 A26 1.90573 0.00000 -0.00002 0.00002 -0.00000 1.90573 A27 2.14695 -0.00000 -0.00007 -0.00000 -0.00008 2.14687 A28 2.10638 0.00000 0.00003 0.00001 0.00004 2.10642 A29 2.02985 0.00000 0.00004 -0.00001 0.00004 2.02988 A30 1.92521 -0.00000 -0.00002 0.00001 -0.00001 1.92519 A31 1.93075 -0.00001 -0.00003 -0.00001 -0.00004 1.93071 A32 1.92005 -0.00000 0.00006 -0.00003 0.00003 1.92008 A33 1.89956 0.00000 -0.00002 0.00001 -0.00001 1.89955 A34 1.89638 0.00000 0.00001 0.00002 0.00003 1.89640 A35 1.89114 0.00000 0.00000 0.00001 0.00001 1.89115 A36 1.98255 0.00000 0.00001 0.00000 0.00001 1.98256 A37 2.10919 0.00001 -0.00015 0.00006 -0.00009 2.10910 A38 2.19114 -0.00001 0.00015 -0.00007 0.00008 2.19123 A39 2.08243 0.00001 0.00002 -0.00001 0.00001 2.08245 A40 2.04277 0.00000 0.00002 0.00001 0.00003 2.04280 A41 2.15798 -0.00001 -0.00004 0.00000 -0.00004 2.15794 A42 2.13397 0.00000 -0.00002 0.00001 -0.00001 2.13396 A43 2.05653 -0.00001 -0.00002 0.00000 -0.00002 2.05651 A44 2.09265 0.00000 0.00004 -0.00001 0.00003 2.09268 A45 2.00068 0.00001 -0.00004 0.00001 -0.00003 2.00065 A46 2.07718 0.00001 -0.00004 0.00003 -0.00002 2.07716 A47 2.20532 -0.00001 0.00009 -0.00004 0.00005 2.20538 A48 2.04861 0.00000 -0.00001 0.00001 -0.00000 2.04861 A49 2.11045 0.00001 -0.00006 0.00005 -0.00002 2.11043 A50 2.12413 -0.00001 0.00008 -0.00006 0.00002 2.12415 A51 2.06655 -0.00000 -0.00002 -0.00000 -0.00002 2.06653 A52 2.12152 0.00000 -0.00001 0.00001 -0.00000 2.12152 A53 2.09511 0.00000 0.00003 -0.00001 0.00002 2.09513 A54 1.92682 0.00000 -0.00003 0.00002 -0.00001 1.92681 A55 2.14387 0.00000 0.00011 -0.00002 0.00008 2.14395 A56 2.21247 -0.00001 -0.00008 0.00001 -0.00007 2.21240 A57 1.92217 -0.00001 -0.00001 -0.00000 -0.00002 1.92216 A58 2.10684 0.00001 -0.00005 -0.00000 -0.00005 2.10679 A59 2.25416 0.00000 0.00007 0.00000 0.00007 2.25423 A60 2.06901 -0.00001 -0.00002 -0.00001 -0.00003 2.06898 A61 2.08476 0.00000 -0.00002 0.00002 -0.00000 2.08476 A62 2.12941 0.00000 0.00005 -0.00001 0.00003 2.12944 A63 2.12502 -0.00001 0.00012 -0.00003 0.00009 2.12511 A64 2.08532 0.00000 -0.00003 0.00001 -0.00002 2.08530 A65 2.07284 0.00001 -0.00009 0.00002 -0.00006 2.07277 A66 2.00189 0.00002 -0.00007 0.00006 -0.00001 2.00189 A67 2.12304 -0.00001 0.00006 -0.00006 -0.00000 2.12304 A68 2.15824 -0.00000 0.00001 0.00000 0.00001 2.15824 A69 2.10942 -0.00000 0.00003 -0.00001 0.00002 2.10944 A70 2.10153 0.00000 0.00012 0.00000 0.00012 2.10165 A71 2.07222 0.00000 -0.00014 0.00001 -0.00014 2.07208 A72 2.11019 -0.00001 0.00004 -0.00001 0.00003 2.11022 A73 2.07357 0.00000 0.00000 -0.00001 -0.00000 2.07356 A74 2.09943 0.00000 -0.00004 0.00002 -0.00002 2.09940 A75 2.09093 -0.00000 0.00006 -0.00002 0.00004 2.09098 A76 2.09893 0.00000 -0.00004 0.00001 -0.00003 2.09890 A77 2.09332 0.00000 -0.00002 0.00001 -0.00002 2.09330 A78 2.09012 -0.00000 0.00005 -0.00002 0.00003 2.09015 A79 2.10017 -0.00000 -0.00005 0.00001 -0.00004 2.10013 A80 2.09289 0.00000 -0.00000 0.00001 0.00001 2.09290 A81 2.09286 0.00001 -0.00009 0.00003 -0.00006 2.09280 A82 2.09454 -0.00001 0.00007 -0.00003 0.00004 2.09458 A83 2.09578 0.00000 0.00002 -0.00000 0.00002 2.09580 A84 3.14133 0.00002 -0.00023 0.00018 -0.00005 3.14127 A85 3.14129 0.00001 -0.00014 0.00019 0.00005 3.14134 D1 0.00667 0.00000 -0.00004 0.00003 -0.00001 0.00665 D2 3.12318 0.00000 0.00007 0.00002 0.00009 3.12327 D3 -0.00426 -0.00000 0.00013 -0.00001 0.00012 -0.00414 D4 3.13444 0.00000 0.00070 0.00007 0.00076 3.13520 D5 -2.80930 -0.00001 0.00075 -0.00079 -0.00004 -2.80934 D6 -0.72925 -0.00001 0.00087 -0.00085 0.00002 -0.72923 D7 1.39210 -0.00001 0.00071 -0.00076 -0.00006 1.39204 D8 3.10591 -0.00000 -0.00022 0.00024 0.00002 3.10593 D9 -0.00002 0.00000 -0.00006 0.00021 0.00015 0.00013 D10 -0.98505 0.00000 -0.00049 0.00057 0.00008 -0.98497 D11 1.10134 0.00000 -0.00038 0.00053 0.00015 1.10148 D12 -3.12246 0.00000 -0.00044 0.00057 0.00013 -3.12233 D13 2.11247 -0.00000 -0.00069 0.00061 -0.00008 2.11239 D14 -2.08433 -0.00001 -0.00059 0.00057 -0.00002 -2.08434 D15 -0.02494 -0.00001 -0.00064 0.00061 -0.00003 -0.02498 D16 -0.00510 -0.00000 0.00014 -0.00027 -0.00013 -0.00523 D17 -3.13963 0.00000 0.00009 -0.00008 0.00001 -3.13962 D18 -3.10629 0.00000 0.00033 -0.00031 0.00002 -3.10627 D19 0.04237 0.00001 0.00028 -0.00012 0.00016 0.04254 D20 -0.00705 -0.00000 -0.00006 -0.00004 -0.00010 -0.00715 D21 -3.12218 -0.00000 -0.00018 -0.00003 -0.00021 -3.12239 D22 0.00372 -0.00000 0.00017 0.00003 0.00020 0.00392 D23 -3.13522 0.00000 -0.00023 0.00001 -0.00022 -3.13544 D24 0.00519 0.00000 -0.00004 -0.00009 -0.00013 0.00506 D25 -3.14119 -0.00000 0.00003 -0.00006 -0.00003 -3.14122 D26 0.00767 0.00000 -0.00015 0.00020 0.00005 0.00772 D27 -3.14134 -0.00000 -0.00010 -0.00001 -0.00010 -3.14144 D28 -0.00814 -0.00000 0.00012 -0.00006 0.00005 -0.00809 D29 3.13835 -0.00000 0.00005 -0.00009 -0.00004 3.13830 D30 -0.92392 -0.00000 0.00051 -0.00041 0.00010 -0.92382 D31 1.24430 -0.00000 0.00066 -0.00045 0.00021 1.24451 D32 -2.99039 -0.00000 0.00060 -0.00044 0.00016 -2.99023 D33 -2.99465 0.00000 0.00041 -0.00032 0.00009 -2.99456 D34 -0.82643 0.00000 0.00057 -0.00036 0.00020 -0.82623 D35 1.22207 0.00000 0.00050 -0.00036 0.00015 1.22221 D36 1.17258 -0.00000 0.00048 -0.00038 0.00010 1.17268 D37 -2.94239 -0.00000 0.00064 -0.00042 0.00022 -2.94217 D38 -0.89389 -0.00000 0.00057 -0.00042 0.00016 -0.89373 D39 1.16621 0.00000 -0.00027 0.00024 -0.00002 1.16618 D40 -0.91832 0.00000 -0.00028 0.00022 -0.00007 -0.91839 D41 -3.01927 0.00000 -0.00026 0.00020 -0.00007 -3.01933 D42 -3.06554 -0.00000 -0.00019 0.00017 -0.00003 -3.06557 D43 1.13311 -0.00000 -0.00021 0.00014 -0.00007 1.13305 D44 -0.96783 -0.00000 -0.00019 0.00012 -0.00007 -0.96790 D45 -0.95930 0.00000 -0.00015 0.00017 0.00001 -0.95928 D46 -3.04383 0.00000 -0.00017 0.00014 -0.00003 -3.04386 D47 1.13841 0.00000 -0.00015 0.00013 -0.00003 1.13839 D48 -3.09553 0.00000 -0.00012 0.00008 -0.00003 -3.09557 D49 0.05030 0.00000 -0.00033 0.00017 -0.00016 0.05014 D50 1.12695 0.00000 -0.00012 0.00011 -0.00002 1.12694 D51 -2.01040 0.00000 -0.00034 0.00019 -0.00014 -2.01054 D52 -0.98584 -0.00000 -0.00018 0.00010 -0.00008 -0.98592 D53 2.15999 -0.00000 -0.00039 0.00018 -0.00021 2.15979 D54 1.12589 0.00000 -0.00003 0.00024 0.00022 1.12610 D55 -0.97674 0.00000 0.00003 0.00023 0.00026 -0.97647 D56 -3.06552 0.00000 0.00001 0.00025 0.00026 -3.06526 D57 -1.06996 0.00000 -0.00017 0.00028 0.00011 -1.06985 D58 3.11060 0.00000 -0.00011 0.00027 0.00015 3.11076 D59 1.02182 0.00000 -0.00014 0.00029 0.00015 1.02197 D60 -3.11812 -0.00000 0.00000 0.00022 0.00022 -3.11790 D61 1.06244 0.00000 0.00006 0.00021 0.00027 1.06271 D62 -1.02634 0.00000 0.00004 0.00023 0.00027 -1.02608 D63 1.92240 0.00000 0.00070 -0.00039 0.00031 1.92271 D64 -1.24745 0.00000 0.00083 -0.00040 0.00043 -1.24702 D65 -2.18085 -0.00000 0.00075 -0.00040 0.00036 -2.18050 D66 0.93249 -0.00000 0.00088 -0.00041 0.00048 0.93296 D67 -0.11571 0.00000 0.00061 -0.00034 0.00028 -0.11543 D68 2.99763 0.00000 0.00074 -0.00035 0.00040 2.99802 D69 -0.00143 -0.00000 -0.00015 0.00002 -0.00013 -0.00156 D70 3.14105 -0.00000 -0.00019 0.00004 -0.00015 3.14090 D71 3.13609 -0.00000 0.00006 -0.00006 -0.00001 3.13609 D72 -0.00461 -0.00000 0.00002 -0.00004 -0.00003 -0.00464 D73 3.14140 0.00000 0.00016 -0.00003 0.00012 3.14152 D74 0.00815 0.00000 0.00017 -0.00005 0.00013 0.00827 D75 0.00377 0.00000 -0.00004 0.00005 0.00000 0.00378 D76 -3.12948 0.00000 -0.00002 0.00003 0.00001 -3.12947 D77 -3.13864 -0.00000 -0.00004 0.00004 -0.00000 -3.13864 D78 0.00299 -0.00000 -0.00004 0.00003 -0.00002 0.00297 D79 0.00209 0.00000 0.00000 0.00002 0.00002 0.00211 D80 -3.13947 0.00000 -0.00000 0.00001 0.00000 -3.13947 D81 -0.00053 -0.00000 0.00005 -0.00002 0.00003 -0.00051 D82 -3.14082 0.00000 -0.00001 -0.00000 -0.00001 -3.14083 D83 3.13255 0.00000 0.00003 -0.00001 0.00002 3.13257 D84 -0.00774 0.00000 -0.00003 0.00001 -0.00001 -0.00775 D85 0.00136 0.00000 -0.00020 -0.00001 -0.00021 0.00115 D86 -3.13703 -0.00000 -0.00083 -0.00009 -0.00092 -3.13795 D87 3.14006 -0.00000 0.00024 0.00001 0.00025 3.14031 D88 0.00167 -0.00000 -0.00038 -0.00008 -0.00046 0.00121 D89 -3.06195 -0.00000 -0.00647 -0.00030 -0.00677 -3.06872 D90 0.08003 -0.00000 -0.00641 -0.00031 -0.00672 0.07331 D91 0.08265 -0.00000 -0.00693 -0.00031 -0.00725 0.07540 D92 -3.05856 -0.00000 -0.00688 -0.00032 -0.00720 -3.06576 D93 -3.14151 -0.00000 0.00003 -0.00001 0.00002 -3.14149 D94 0.00149 0.00000 0.00000 0.00001 0.00001 0.00150 D95 0.00005 -0.00000 0.00003 -0.00000 0.00003 0.00008 D96 -3.14014 0.00000 0.00001 0.00002 0.00003 -3.14011 D97 3.14078 0.00000 -0.00005 0.00001 -0.00004 3.14074 D98 -0.00223 -0.00000 -0.00003 -0.00001 -0.00004 -0.00227 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13808 -0.00000 0.00003 -0.00003 -0.00000 3.13808 D101 -3.13761 -0.00000 -0.00032 -0.00003 -0.00035 -3.13796 D102 0.00997 -0.00000 -0.00077 -0.00008 -0.00084 0.00912 D103 0.00360 -0.00000 -0.00038 -0.00002 -0.00040 0.00320 D104 -3.13201 -0.00000 -0.00083 -0.00007 -0.00089 -3.13290 D105 3.13839 0.00000 0.00024 0.00003 0.00028 3.13867 D106 -0.00142 0.00000 0.00019 0.00002 0.00020 -0.00121 D107 -0.00283 0.00000 0.00030 0.00002 0.00032 -0.00251 D108 3.14055 0.00000 0.00025 0.00000 0.00025 3.14080 D109 -0.00191 0.00000 0.00020 0.00001 0.00020 -0.00171 D110 -3.14063 -0.00000 -0.00005 -0.00001 -0.00005 -3.14068 D111 3.13379 0.00000 0.00064 0.00005 0.00069 3.13449 D112 -0.00492 0.00000 0.00040 0.00004 0.00043 -0.00449 D113 0.00039 -0.00000 -0.00005 -0.00001 -0.00006 0.00033 D114 -3.14010 -0.00000 -0.00012 -0.00001 -0.00013 -3.14023 D115 3.14016 0.00000 0.00001 0.00001 0.00002 3.14018 D116 -0.00032 0.00000 -0.00006 0.00000 -0.00006 -0.00038 D117 -0.00060 -0.00000 0.00006 0.00000 0.00007 -0.00053 D118 -3.14108 -0.00000 -0.00006 -0.00001 -0.00007 -3.14115 D119 3.13813 0.00000 0.00031 0.00002 0.00033 3.13845 D120 -0.00236 -0.00000 0.00018 0.00000 0.00019 -0.00217 D121 0.00136 0.00000 -0.00014 -0.00000 -0.00014 0.00122 D122 -3.14134 0.00000 -0.00001 0.00001 -0.00000 -3.14134 D123 -3.14134 0.00000 -0.00007 0.00000 -0.00007 -3.14141 D124 -0.00086 0.00000 0.00006 0.00001 0.00007 -0.00078 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.025066 0.000006 NO RMS Displacement 0.003772 0.000004 NO Predicted change in Energy=-7.234228D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751042 -1.698577 2.569026 2 9 0 -3.565083 -1.125585 1.733412 3 9 0 -6.998522 -1.097477 -1.440001 4 8 0 -0.863023 0.285438 -1.252686 5 7 0 -2.131520 2.034484 0.729048 6 7 0 1.549700 -1.021726 0.232865 7 7 0 -1.827516 2.735550 -0.383334 8 7 0 -3.507608 3.735393 0.735559 9 7 0 8.650282 0.932330 -1.676285 10 6 0 -1.553933 -0.210517 -0.135046 11 6 0 -0.885118 -1.562239 0.263414 12 6 0 -1.432079 0.801853 1.026697 13 6 0 -3.029204 -0.454230 -0.474945 14 6 0 -0.803698 -2.513844 -0.931349 15 6 0 0.478865 -1.382103 0.872593 16 6 0 -3.962419 -0.895733 0.463475 17 6 0 -3.506420 -0.243041 -1.770016 18 6 0 2.650462 -0.967107 1.057472 19 6 0 -5.297310 -1.119230 0.171254 20 6 0 -4.837663 -0.453792 -2.114563 21 6 0 -3.134694 2.640989 1.379856 22 6 0 2.402703 -1.302760 2.365483 23 6 0 -5.712013 -0.888842 -1.131542 24 6 0 3.946137 -0.567061 0.491101 25 6 0 -2.682600 3.743658 -0.336230 26 6 0 5.121053 -0.574735 1.257586 27 6 0 4.018312 -0.165123 -0.850448 28 6 0 6.331227 -0.190037 0.706172 29 6 0 5.223570 0.221216 -1.413645 30 6 0 6.389303 0.211516 -0.636229 31 6 0 7.635654 0.608792 -1.209801 32 1 0 -1.527135 -2.008915 1.028853 33 1 0 -0.374633 1.032099 1.180304 34 1 0 -1.849420 0.401366 1.950526 35 1 0 -0.148607 -2.101234 -1.700050 36 1 0 -1.794914 -2.676246 -1.362379 37 1 0 -0.404121 -3.480235 -0.613306 38 1 0 -1.062551 1.239467 -1.313683 39 1 0 -2.799610 0.089237 -2.521958 40 1 0 -5.984939 -1.460686 0.935718 41 1 0 -5.195665 -0.286792 -3.124143 42 1 0 -3.548710 2.261153 2.303620 43 1 0 3.085448 -1.336175 3.202510 44 1 0 -2.702091 4.507308 -1.101759 45 1 0 5.097470 -0.888516 2.295862 46 1 0 3.110897 -0.159629 -1.443680 47 1 0 7.233874 -0.200513 1.307600 48 1 0 5.268418 0.531669 -2.452153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.433453 0.000000 3 F 8.745819 4.675451 0.000000 4 O 4.598587 4.267188 6.292208 0.000000 5 N 5.062651 3.612463 6.180749 2.931811 0.000000 6 N 2.560006 5.331363 8.710701 3.120380 4.810198 7 N 5.918350 4.733721 6.522878 2.772917 1.349557 8 N 7.143229 4.962673 6.346351 4.780077 2.187864 9 N 9.345712 12.848198 15.781667 9.544678 11.101695 10 C 3.852173 2.893649 5.668611 1.404438 2.473923 11 C 2.830451 3.087681 6.363280 2.390179 3.834939 12 C 3.660184 2.960434 6.377879 2.405430 1.448169 13 C 5.010431 2.369541 4.135286 2.417505 2.906739 14 C 3.915929 4.080865 6.375003 2.818290 5.020690 15 C 1.747032 4.142503 7.832012 3.016316 4.302068 16 C 5.224425 1.350351 3.589128 3.734519 3.465385 17 C 6.250748 3.613355 3.610228 2.744898 3.650040 18 C 2.535279 6.254199 9.967811 4.387513 5.655508 19 C 6.532037 2.332593 2.343232 4.864524 4.503251 20 C 7.397236 4.108245 2.353440 4.133649 4.647671 21 C 5.945158 3.807534 6.070987 4.199927 1.340804 22 C 1.710581 6.003780 10.144303 5.126255 5.862960 23 C 7.491392 3.587941 1.339321 4.990622 4.982726 24 C 3.975768 7.633722 11.126367 5.186093 6.615329 25 C 7.060335 5.363929 6.578912 4.013731 2.088009 26 C 4.698924 8.716582 12.427161 6.546031 7.725749 27 C 4.971854 8.068872 11.071923 4.918560 6.719637 28 C 6.073251 9.993369 13.531877 7.471307 8.750263 29 C 6.288941 9.431769 12.293054 6.089060 7.872511 30 C 6.761072 10.319536 13.475658 7.278854 8.819956 31 C 8.185436 11.710127 14.735109 8.504934 10.059295 32 H 2.767405 2.330216 6.071411 3.303107 4.099298 33 H 3.263784 3.891079 7.434850 2.591422 2.072453 34 H 3.399221 2.306993 6.344718 3.353652 2.058802 35 H 4.381382 4.940938 6.927950 2.531152 5.190051 36 H 4.784733 3.888697 5.438389 3.106770 5.165109 37 H 3.825695 4.587280 7.060247 3.847036 5.932786 38 H 5.195830 4.597926 6.380675 0.976577 2.438749 39 H 6.459220 4.491093 4.495529 2.323772 3.846995 40 H 6.935252 2.569886 2.608315 5.837130 5.206512 41 H 8.352761 5.192130 2.596890 4.754112 5.442829 42 H 5.851305 3.434443 6.098876 4.874800 2.130513 43 H 2.445831 6.814114 11.103888 6.169993 6.685516 44 H 7.994485 6.364938 7.070172 4.607509 3.129259 45 H 4.429701 8.684030 12.661491 7.035470 7.953436 46 H 4.902967 7.456252 10.152828 4.003324 6.084227 47 H 6.772186 10.846868 14.522911 8.505936 9.645753 48 H 7.112870 9.914443 12.415973 6.252513 8.193752 6 7 8 9 10 6 N 0.000000 7 N 5.089441 0.000000 8 N 6.961267 2.252624 0.000000 9 N 7.607987 10.710162 12.707810 0.000000 10 C 3.228925 2.969142 4.488318 10.383041 0.000000 11 C 2.494279 4.447178 5.930032 10.045356 1.559884 12 C 3.584218 2.425642 3.605307 10.439212 1.545764 13 C 4.667912 3.409859 4.387154 11.822697 1.533411 14 C 3.019982 5.376306 7.010183 10.090034 2.549955 15 C 1.298387 4.883832 6.488413 8.867099 2.553472 16 C 5.518379 4.296640 4.661353 12.922872 2.574598 17 C 5.493835 3.689663 4.701685 12.213750 2.546839 18 C 1.376458 5.986474 7.754931 6.861424 4.435252 19 C 6.847981 5.215972 5.204694 14.218214 3.864252 20 C 6.828716 4.714874 5.238464 13.566063 3.841946 21 C 6.055957 2.196929 1.323595 12.294112 3.595110 22 C 2.314013 6.462097 7.935453 7.769412 4.806310 23 C 7.389975 5.365198 5.452432 14.487544 4.329290 24 C 2.452818 6.708721 8.609830 5.392098 5.547067 25 C 6.398837 1.322751 1.352567 11.753022 4.117021 26 C 3.742247 7.869765 9.659373 4.830559 6.828434 27 C 2.828671 6.542614 8.623741 4.831310 5.618165 28 C 4.876344 8.735626 10.593041 3.509106 7.929931 29 C 4.213457 7.556535 9.654117 3.509561 6.910554 30 C 5.069316 8.599466 10.594732 2.591007 7.970213 31 C 6.463645 9.734358 11.735941 1.162650 9.288427 32 H 3.327919 4.959279 6.083204 10.933824 2.142338 33 H 2.969663 2.730856 4.161865 9.466739 2.159858 34 H 4.065657 3.300878 3.916819 11.121125 2.193472 35 H 2.790294 5.286488 7.161096 9.307176 2.828249 36 H 4.058162 5.499739 6.960156 11.055427 2.764821 37 H 3.252335 6.380824 7.969714 10.128320 3.498836 38 H 3.785322 1.920673 4.050597 9.724451 1.932122 39 H 5.266857 3.538595 4.940357 11.511994 2.709043 40 H 7.580070 6.052476 5.759902 15.057848 4.726867 41 H 7.570308 5.290653 5.824500 13.974720 4.711977 42 H 6.407738 3.226032 2.152647 12.900420 4.004420 43 H 3.358004 7.319456 8.676118 7.740551 5.824967 44 H 7.101350 2.102413 2.149522 11.915827 4.950825 45 H 4.106139 8.262407 9.892544 5.631687 7.114082 46 H 2.447723 5.821883 7.982786 5.650776 4.845178 47 H 5.842883 9.674115 11.454170 3.491864 8.905441 48 H 4.842646 7.712936 9.871371 3.492780 7.243224 11 12 13 14 15 11 C 0.000000 12 C 2.543757 0.000000 13 C 2.523878 2.526554 0.000000 14 C 1.529589 3.901622 3.066463 0.000000 15 C 1.504659 2.906049 3.870834 2.485963 0.000000 16 C 3.155002 3.098651 1.395152 3.813311 4.486529 17 C 3.570202 3.635422 1.396261 3.628307 4.915622 18 C 3.672197 4.449416 5.905078 4.275398 2.218611 19 C 4.435334 4.400267 2.450327 4.832518 5.824532 20 C 4.744053 4.800224 2.441080 4.681525 6.168494 21 C 4.896341 2.531015 3.609957 6.111261 5.431426 22 C 3.910984 4.574637 6.188186 4.755717 2.436426 23 C 5.069347 5.082743 2.795974 5.174192 6.525859 24 C 4.937940 5.575482 7.042823 5.326750 3.582151 25 C 5.634098 3.474995 4.214456 6.560547 6.142438 26 C 6.167466 6.700137 8.333239 6.607137 4.727575 27 C 5.218836 5.845124 7.063431 5.364216 4.120388 28 C 7.358981 7.832975 9.438352 7.680411 5.974852 29 C 6.580981 7.112670 8.333406 6.636349 5.505428 30 C 7.541403 8.017969 9.443384 7.697658 6.304715 31 C 8.915565 9.341465 10.742868 9.002836 7.714898 32 H 1.094349 2.812376 2.633375 2.149583 2.107450 33 H 2.798548 1.093069 3.463490 4.149324 2.579054 34 H 2.762602 1.089965 2.829636 4.230507 3.124678 35 H 2.165215 4.184539 3.537138 1.091005 2.743968 36 H 2.170701 4.235151 2.692279 1.093009 3.440926 37 H 2.163031 4.699211 4.008355 1.093034 2.718403 38 H 3.219981 2.409447 2.727602 3.781604 3.745450 39 H 3.761775 3.869226 2.130336 3.645508 4.943300 40 H 5.144947 5.084869 3.426265 5.607168 6.464590 41 H 5.628776 5.707819 3.426345 5.390498 7.026656 42 H 5.086796 2.870578 3.919644 6.387544 5.616273 43 H 4.945178 5.450998 7.189608 5.796650 3.496412 44 H 6.481087 4.457987 5.011662 7.275267 6.978661 45 H 6.354220 6.863173 8.597023 6.919564 4.858069 46 H 4.566139 5.259833 6.223028 4.596615 3.713105 47 H 8.298352 8.728252 10.419818 8.658346 6.871355 48 H 7.044485 7.554605 8.586727 6.961220 6.136471 16 17 18 19 20 16 C 0.000000 17 C 2.371165 0.000000 18 C 6.639888 6.813674 0.000000 19 C 1.384658 2.782718 7.998474 0.000000 20 C 2.758195 1.391163 8.148454 2.424673 0.000000 21 C 3.746102 4.286899 6.825710 4.502985 4.968775 22 C 6.655681 7.289931 1.372931 8.008653 8.556545 23 C 2.367531 2.385235 8.644587 1.386483 1.385671 24 C 7.915431 7.794757 1.469554 9.265446 9.162830 25 C 4.878670 4.316039 7.250880 5.544541 5.042355 26 C 9.123766 9.149299 2.509546 10.488988 10.514848 27 C 8.121099 7.581112 2.480797 9.419926 8.950397 28 C 10.320662 10.144634 3.778264 11.677859 11.522595 29 C 9.442116 8.749586 3.760242 10.723694 10.108181 30 C 10.468691 9.970828 4.270446 11.789819 11.343406 31 C 11.814345 11.188622 5.698783 13.120782 12.551147 32 H 2.736683 3.856105 4.305635 3.967522 4.822765 33 H 4.135528 4.487589 3.628100 5.466182 5.743052 34 H 2.891116 4.123511 4.787400 4.167249 5.117209 35 H 4.547443 3.838318 4.089616 5.565542 4.987297 36 H 3.346946 3.002650 5.342115 4.128329 3.842317 37 H 4.527758 4.630513 4.293924 5.489369 5.573995 38 H 4.015795 2.894575 4.927251 5.069682 4.214262 39 H 3.351880 1.084161 6.605412 3.866818 2.148140 40 H 2.152387 3.866098 8.650352 1.083435 3.410907 41 H 3.842227 2.165438 8.916862 3.400430 1.084116 42 H 3.677393 4.781975 7.099597 4.362519 5.343469 43 H 7.574215 8.329086 2.219597 8.916625 9.582564 44 H 5.764654 4.864086 7.954956 6.325635 5.495357 45 H 9.243337 9.538077 2.743654 10.612192 10.878772 46 H 7.362805 6.625884 2.668292 8.615497 7.982244 47 H 11.249571 11.172620 4.653805 12.616096 12.549794 48 H 9.785025 8.835342 4.627904 11.011009 10.159624 21 22 23 24 25 21 C 0.000000 22 C 6.869307 0.000000 23 C 5.040773 8.845854 0.000000 24 C 7.824298 2.537075 9.798794 0.000000 25 C 2.089311 7.656755 5.591951 7.950278 0.000000 26 C 8.860766 3.024381 11.097833 1.402849 9.060119 27 C 8.000876 3.774470 9.761250 1.402326 7.774652 28 C 9.903141 4.407353 12.202669 2.424264 9.889875 29 C 9.138902 4.955966 10.995398 2.425133 8.722152 30 C 10.033616 5.215005 12.161330 2.801092 9.739889 31 C 11.262173 6.619702 13.431650 4.229448 10.819282 32 H 4.932449 4.210566 4.840978 5.685492 6.024172 33 H 3.200981 3.817043 6.125542 4.658473 3.870289 34 H 2.644524 4.599651 5.107191 6.054440 4.134533 35 H 6.394624 4.865728 5.722288 4.890987 6.514898 36 H 6.130893 5.779568 4.311816 6.390908 6.561717 37 H 6.992717 4.636038 5.929384 5.350798 7.579767 38 H 3.676030 5.657488 5.116675 5.622076 3.138622 39 H 4.674171 7.272469 3.372237 7.417166 4.259800 40 H 5.014468 8.510095 2.162188 9.981108 6.293528 41 H 5.753738 9.428859 2.144653 9.834687 5.507493 42 H 1.081214 6.937191 5.138354 8.213206 3.149092 43 H 7.604608 1.080680 9.817302 2.946873 8.461546 44 H 3.135077 8.475705 6.178911 8.513833 1.081469 45 H 9.003610 2.727309 11.339842 2.164731 9.429445 46 H 7.404270 4.039556 8.858494 2.146393 7.072956 47 H 10.751119 5.066978 13.191633 3.407380 10.797922 48 H 9.473427 5.898056 11.150413 3.408574 8.832479 26 27 28 29 30 26 C 0.000000 27 C 2.414048 0.000000 28 C 1.384403 2.788057 0.000000 29 C 2.789179 1.385314 2.426861 0.000000 30 C 2.411054 2.410258 1.402375 1.401215 0.000000 31 C 3.716443 3.716617 2.451654 2.451513 1.428357 32 H 6.804968 6.138674 8.072564 7.517399 8.388849 33 H 5.726295 4.985505 6.832787 6.223020 7.051523 34 H 7.072512 6.526610 8.295852 7.834366 8.637354 35 H 6.232746 4.672640 7.171528 5.859700 7.016038 36 H 7.688378 6.353062 8.746102 7.593222 8.709068 37 H 6.516879 5.532099 7.611264 6.783228 7.731763 38 H 6.938278 5.291751 7.796874 6.368841 7.552863 39 H 8.801290 7.024436 9.688705 8.100444 9.381207 40 H 11.145921 10.243725 12.383666 11.574929 12.585274 41 H 11.212364 9.491146 12.147012 10.570919 11.859574 42 H 9.181570 8.549549 10.304044 9.743321 10.564460 43 H 2.916540 4.320656 4.252107 5.320330 5.295915 44 H 9.622642 8.188930 10.340913 9.015761 10.065981 45 H 1.084911 3.403990 2.130057 3.873996 3.387633 46 H 3.392621 1.084138 3.872119 2.146936 3.396715 47 H 2.146289 3.872759 1.084711 3.409450 2.159060 48 H 3.874017 2.147962 3.409610 1.084847 2.157884 31 32 33 34 35 31 C 0.000000 32 H 9.788802 0.000000 33 H 8.369975 3.255605 0.000000 34 H 9.999865 2.600539 1.779343 0.000000 35 H 8.257075 3.058721 4.262078 4.741569 0.000000 36 H 9.987510 2.497003 4.715321 4.522167 1.776228 37 H 9.039575 2.474394 4.855828 4.871236 1.774244 38 H 8.721657 4.031786 2.595420 3.460728 3.484947 39 H 10.530262 4.316212 4.525069 4.582946 3.535748 40 H 13.942974 4.492354 6.144048 4.647536 6.435864 41 H 13.004211 5.802688 6.596217 6.117448 5.549147 42 H 11.839105 4.893391 3.584296 2.543830 6.827921 43 H 6.629914 5.143275 4.655126 5.379538 5.922796 44 H 11.048939 6.955659 4.764656 5.186738 7.109927 45 H 4.579736 6.837104 5.905687 7.074060 6.705171 46 H 4.595497 5.571769 4.522657 6.036563 3.802620 47 H 2.674642 8.950044 7.708756 9.125888 8.195103 48 H 2.674545 8.046832 6.729725 8.370435 6.069760 36 37 38 39 40 36 H 0.000000 37 H 1.772516 0.000000 38 H 3.983909 4.816600 0.000000 39 H 3.162583 4.703450 2.408388 0.000000 40 H 4.931039 6.133806 6.048184 4.950161 0.000000 41 H 4.514245 6.281820 4.763388 2.499020 4.299238 42 H 6.394783 7.166619 4.506630 5.344584 4.653864 43 H 6.815565 5.597726 6.651002 8.332781 9.350175 44 H 7.245297 8.325868 3.662211 4.641748 7.109526 45 H 8.005227 6.741496 7.450032 9.302218 11.180213 46 H 5.514249 4.906250 4.403639 6.013212 9.491497 47 H 9.735350 8.531437 8.819032 10.743383 13.283950 48 H 7.833835 7.187101 6.471341 8.080452 11.919949 41 42 43 44 45 41 H 0.000000 42 H 6.218126 0.000000 43 H 10.473995 7.600054 0.000000 44 H 5.769865 4.166364 9.282706 0.000000 45 H 11.648482 9.202006 2.251809 10.074318 0.000000 46 H 8.475795 8.015785 4.792910 7.462442 4.296733 47 H 13.196257 11.104773 4.699984 11.255753 2.452393 48 H 10.517532 10.166132 6.342666 9.008789 4.958810 46 47 48 46 H 0.000000 47 H 4.956828 0.000000 48 H 2.479881 4.305212 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757764 0.0624461 0.0596381 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6944418702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000032 -0.000198 0.000059 Rot= 1.000000 -0.000138 -0.000013 0.000018 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= 41693952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 215. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2315 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 215. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 3527 229. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091552 A.U. after 7 cycles NFock= 7 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 -0.000001300 -0.000008251 -0.000000125 2 9 -0.000003399 -0.000003022 -0.000001397 3 9 0.000024108 0.000003941 0.000009098 4 8 0.000025616 0.000003906 0.000006975 5 7 0.000036373 -0.000015113 -0.000011195 6 7 0.000010201 0.000006415 -0.000019159 7 7 0.000029810 0.000002725 0.000005009 8 7 -0.000007179 0.000007445 0.000018700 9 7 0.000014645 0.000008177 -0.000018760 10 6 -0.000014992 0.000013987 -0.000006453 11 6 -0.000003310 -0.000026274 -0.000002680 12 6 -0.000010568 0.000008926 0.000024038 13 6 0.000001531 0.000004942 -0.000009741 14 6 0.000004560 -0.000009344 -0.000013761 15 6 -0.000007879 0.000001088 0.000018749 16 6 -0.000032918 -0.000008092 0.000003090 17 6 -0.000005347 -0.000001739 -0.000002953 18 6 -0.000021069 -0.000016444 -0.000005362 19 6 0.000043982 -0.000000650 0.000035564 20 6 0.000003201 0.000004168 0.000006534 21 6 -0.000025466 0.000010435 0.000001582 22 6 0.000011830 0.000006665 0.000001292 23 6 -0.000037194 0.000003471 -0.000036105 24 6 0.000011064 0.000003246 0.000008052 25 6 -0.000027382 -0.000016605 0.000017128 26 6 0.000007028 -0.000005921 0.000013860 27 6 0.000002316 0.000010387 -0.000035395 28 6 0.000012257 -0.000005739 0.000019915 29 6 -0.000012549 0.000000840 -0.000004950 30 6 0.000001644 0.000007200 -0.000027183 31 6 -0.000027166 -0.000009787 0.000036531 32 1 0.000002184 0.000009350 -0.000006707 33 1 0.000000064 -0.000007473 -0.000005837 34 1 0.000005637 0.000006296 -0.000004664 35 1 0.000002152 0.000003338 -0.000004148 36 1 0.000006512 0.000005432 0.000001568 37 1 -0.000004689 0.000005743 -0.000001157 38 1 -0.000017665 -0.000004974 -0.000000160 39 1 0.000001032 0.000003777 0.000001491 40 1 -0.000008748 -0.000002351 -0.000003992 41 1 -0.000004186 0.000003329 -0.000002765 42 1 0.000007820 0.000000868 0.000002187 43 1 0.000001322 -0.000007374 -0.000002482 44 1 0.000004586 -0.000002670 0.000006026 45 1 -0.000000491 0.000002247 -0.000009160 46 1 0.000004215 0.000001643 0.000003756 47 1 0.000000290 -0.000001558 -0.000001734 48 1 -0.000002481 0.000003392 -0.000003119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043982 RMS 0.000013315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026507 RMS 0.000007196 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= -1.09D-07 DEPred=-7.23D-08 R= 1.51D+00 Trust test= 1.51D+00 RLast= 1.42D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00018 0.00230 0.00365 0.00475 0.00676 Eigenvalues --- 0.00810 0.00995 0.01299 0.01418 0.01523 Eigenvalues --- 0.01735 0.01799 0.01907 0.01993 0.02062 Eigenvalues --- 0.02073 0.02135 0.02141 0.02175 0.02180 Eigenvalues --- 0.02182 0.02187 0.02205 0.02212 0.02216 Eigenvalues --- 0.02238 0.02247 0.02271 0.02278 0.02285 Eigenvalues --- 0.02409 0.02473 0.02520 0.02910 0.03078 Eigenvalues --- 0.03914 0.04779 0.04946 0.05008 0.05479 Eigenvalues --- 0.05624 0.05696 0.05901 0.05924 0.06494 Eigenvalues --- 0.06843 0.08080 0.09011 0.09420 0.12792 Eigenvalues --- 0.14733 0.15779 0.15966 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16009 Eigenvalues --- 0.16062 0.16124 0.16246 0.16471 0.17122 Eigenvalues --- 0.17876 0.18917 0.20981 0.21997 0.22216 Eigenvalues --- 0.22631 0.22975 0.23490 0.23947 0.24071 Eigenvalues --- 0.24360 0.24759 0.24954 0.24988 0.25012 Eigenvalues --- 0.25150 0.25375 0.25624 0.26104 0.26263 Eigenvalues --- 0.27743 0.28378 0.29069 0.29541 0.30530 Eigenvalues --- 0.32087 0.33163 0.33791 0.34440 0.34478 Eigenvalues --- 0.34507 0.34649 0.34788 0.34989 0.35208 Eigenvalues --- 0.35404 0.35408 0.35481 0.35482 0.35549 Eigenvalues --- 0.35605 0.35638 0.35842 0.35917 0.36037 Eigenvalues --- 0.37490 0.41521 0.41733 0.42405 0.42910 Eigenvalues --- 0.43145 0.43552 0.45258 0.45536 0.46441 Eigenvalues --- 0.46788 0.46952 0.47480 0.47638 0.47797 Eigenvalues --- 0.48470 0.48658 0.49042 0.51758 0.52671 Eigenvalues --- 0.53843 0.54121 0.56829 0.59287 0.61967 Eigenvalues --- 0.63635 0.71611 1.28801 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.08689689D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 2.57744 -1.23587 -0.34156 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00696162 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00003848 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30141 0.00000 -0.00026 0.00012 -0.00014 3.30127 R2 3.23253 0.00001 0.00001 -0.00002 -0.00001 3.23252 R3 2.55179 -0.00000 -0.00006 0.00003 -0.00003 2.55176 R4 2.53095 -0.00003 0.00008 -0.00006 0.00002 2.53097 R5 2.65400 -0.00000 0.00009 -0.00005 0.00004 2.65405 R6 1.84546 -0.00000 0.00005 -0.00002 0.00003 1.84549 R7 2.55029 -0.00001 0.00007 -0.00003 0.00003 2.55033 R8 2.73664 -0.00002 0.00004 -0.00002 0.00002 2.73666 R9 2.53375 0.00002 -0.00006 0.00004 -0.00002 2.53373 R10 2.45360 0.00002 0.00002 -0.00001 0.00001 2.45360 R11 2.60113 -0.00000 -0.00003 0.00003 -0.00001 2.60112 R12 2.49964 0.00001 0.00002 -0.00000 0.00002 2.49965 R13 2.50123 -0.00001 0.00001 -0.00000 0.00000 2.50123 R14 2.55598 0.00000 -0.00008 0.00003 -0.00005 2.55593 R15 2.19709 0.00002 -0.00003 0.00002 -0.00001 2.19708 R16 2.94775 0.00001 -0.00012 0.00008 -0.00004 2.94771 R17 2.92107 0.00002 -0.00001 0.00002 0.00001 2.92108 R18 2.89773 0.00002 0.00006 -0.00001 0.00005 2.89778 R19 2.89050 0.00000 0.00003 -0.00001 0.00003 2.89053 R20 2.84339 0.00000 0.00003 -0.00001 0.00002 2.84341 R21 2.06802 -0.00001 0.00001 -0.00001 -0.00000 2.06802 R22 2.06560 -0.00000 0.00000 -0.00000 0.00000 2.06560 R23 2.05974 -0.00001 0.00003 -0.00002 0.00001 2.05974 R24 2.63645 0.00002 0.00008 -0.00002 0.00006 2.63651 R25 2.63855 0.00001 -0.00009 0.00004 -0.00005 2.63850 R26 2.06170 0.00000 -0.00002 0.00001 -0.00001 2.06170 R27 2.06549 -0.00001 0.00002 -0.00002 0.00000 2.06549 R28 2.06554 -0.00001 0.00000 -0.00001 -0.00001 2.06553 R29 2.61662 -0.00002 0.00000 -0.00002 -0.00002 2.61660 R30 2.62892 -0.00000 0.00006 -0.00003 0.00003 2.62895 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59446 0.00000 0.00005 -0.00001 0.00004 2.59450 R33 2.77705 0.00001 0.00007 0.00000 0.00008 2.77713 R34 2.62007 0.00003 -0.00001 0.00003 0.00002 2.62010 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61854 -0.00000 -0.00007 0.00003 -0.00004 2.61850 R37 2.04868 0.00000 -0.00001 0.00001 -0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 0.00000 2.04320 R39 2.04219 0.00000 -0.00004 0.00000 -0.00004 2.04215 R40 2.65100 0.00001 0.00004 0.00001 0.00005 2.65105 R41 2.65001 0.00002 -0.00000 0.00003 0.00003 2.65004 R42 2.04368 -0.00000 0.00001 -0.00000 0.00000 2.04368 R43 2.61614 -0.00000 -0.00006 0.00002 -0.00004 2.61610 R44 2.05018 -0.00001 0.00003 -0.00002 0.00001 2.05019 R45 2.61786 -0.00001 0.00001 -0.00002 -0.00000 2.61786 R46 2.04872 -0.00001 -0.00002 -0.00001 -0.00002 2.04870 R47 2.65011 0.00002 0.00001 0.00001 0.00002 2.65013 R48 2.04981 0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64791 0.00001 -0.00005 0.00002 -0.00003 2.64788 R50 2.05006 0.00000 0.00002 -0.00000 0.00001 2.05007 R51 2.69920 -0.00002 0.00002 -0.00003 -0.00001 2.69919 A1 1.56376 -0.00000 0.00004 -0.00003 0.00001 1.56378 A2 1.86939 -0.00002 -0.00001 -0.00004 -0.00006 1.86933 A3 2.09761 0.00001 -0.00007 0.00009 0.00002 2.09763 A4 1.91096 0.00000 0.00000 -0.00002 -0.00002 1.91094 A5 2.27394 -0.00001 0.00006 -0.00006 0.00000 2.27394 A6 1.95562 -0.00001 0.00003 -0.00000 0.00003 1.95564 A7 1.79357 -0.00001 -0.00001 0.00002 0.00001 1.79358 A8 1.79151 -0.00001 0.00005 -0.00003 0.00002 1.79154 A9 1.87377 0.00000 -0.00005 0.00000 -0.00004 1.87373 A10 1.90501 -0.00000 -0.00000 0.00001 0.00001 1.90502 A11 1.93160 -0.00000 -0.00001 0.00001 -0.00000 1.93160 A12 1.91958 -0.00001 0.00012 -0.00008 0.00004 1.91962 A13 1.90858 0.00000 0.00006 -0.00002 0.00004 1.90862 A14 1.92466 0.00001 -0.00012 0.00008 -0.00004 1.92462 A15 1.94165 0.00001 -0.00009 0.00007 -0.00002 1.94162 A16 1.96964 -0.00000 0.00013 -0.00006 0.00007 1.96970 A17 1.85545 -0.00001 0.00011 -0.00008 0.00003 1.85548 A18 1.92034 -0.00001 0.00014 -0.00008 0.00006 1.92040 A19 1.90036 0.00000 -0.00010 0.00008 -0.00002 1.90034 A20 1.87287 0.00001 -0.00020 0.00008 -0.00012 1.87275 A21 1.94433 0.00000 0.00007 0.00001 0.00008 1.94441 A22 1.89319 0.00000 -0.00002 0.00002 0.00000 1.89319 A23 1.87761 -0.00000 -0.00004 -0.00000 -0.00004 1.87756 A24 1.89635 -0.00001 0.00008 -0.00006 0.00002 1.89637 A25 1.94570 0.00001 -0.00008 0.00003 -0.00005 1.94565 A26 1.90573 0.00000 -0.00001 0.00001 -0.00000 1.90573 A27 2.14687 0.00001 -0.00014 0.00007 -0.00007 2.14681 A28 2.10642 -0.00001 0.00007 -0.00004 0.00003 2.10645 A29 2.02988 -0.00000 0.00007 -0.00003 0.00004 2.02992 A30 1.92519 0.00000 -0.00002 0.00002 -0.00000 1.92519 A31 1.93071 -0.00000 -0.00007 0.00002 -0.00005 1.93066 A32 1.92008 -0.00001 0.00006 -0.00004 0.00002 1.92010 A33 1.89955 0.00000 -0.00002 0.00001 -0.00001 1.89955 A34 1.89640 0.00000 0.00004 -0.00001 0.00004 1.89644 A35 1.89115 0.00000 0.00001 -0.00000 0.00001 1.89116 A36 1.98256 0.00000 0.00002 -0.00000 0.00001 1.98258 A37 2.10910 0.00001 -0.00018 0.00006 -0.00012 2.10898 A38 2.19123 -0.00002 0.00016 -0.00006 0.00011 2.19133 A39 2.08245 0.00000 0.00003 -0.00000 0.00002 2.08247 A40 2.04280 -0.00000 0.00005 -0.00003 0.00002 2.04282 A41 2.15794 -0.00000 -0.00007 0.00003 -0.00004 2.15789 A42 2.13396 0.00000 -0.00002 0.00001 -0.00001 2.13396 A43 2.05651 -0.00000 -0.00003 0.00001 -0.00003 2.05649 A44 2.09268 -0.00000 0.00006 -0.00002 0.00003 2.09271 A45 2.00065 0.00001 -0.00006 -0.00000 -0.00006 2.00058 A46 2.07716 0.00001 -0.00004 0.00001 -0.00002 2.07713 A47 2.20538 -0.00001 0.00010 -0.00001 0.00009 2.20547 A48 2.04861 0.00000 -0.00000 0.00001 0.00000 2.04861 A49 2.11043 0.00001 -0.00004 0.00004 0.00000 2.11043 A50 2.12415 -0.00001 0.00005 -0.00005 -0.00001 2.12414 A51 2.06653 -0.00000 -0.00003 0.00001 -0.00002 2.06651 A52 2.12152 0.00000 -0.00001 0.00001 0.00000 2.12153 A53 2.09513 -0.00000 0.00004 -0.00002 0.00001 2.09515 A54 1.92681 0.00001 -0.00002 0.00002 0.00000 1.92681 A55 2.14395 -0.00001 0.00015 -0.00009 0.00006 2.14402 A56 2.21240 -0.00000 -0.00013 0.00007 -0.00006 2.21234 A57 1.92216 -0.00000 -0.00003 0.00004 0.00001 1.92217 A58 2.10679 -0.00000 -0.00010 -0.00004 -0.00014 2.10665 A59 2.25423 0.00000 0.00013 0.00000 0.00013 2.25437 A60 2.06898 -0.00000 -0.00006 0.00002 -0.00004 2.06895 A61 2.08476 0.00000 -0.00001 0.00001 0.00001 2.08477 A62 2.12944 -0.00000 0.00006 -0.00003 0.00003 2.12947 A63 2.12511 -0.00001 0.00016 -0.00002 0.00014 2.12525 A64 2.08530 0.00000 -0.00004 0.00000 -0.00004 2.08526 A65 2.07277 0.00001 -0.00012 0.00002 -0.00009 2.07268 A66 2.00189 0.00002 -0.00002 0.00001 -0.00001 2.00187 A67 2.12304 -0.00002 0.00001 -0.00002 -0.00001 2.12303 A68 2.15824 -0.00000 0.00001 0.00001 0.00002 2.15827 A69 2.10944 -0.00000 0.00004 -0.00001 0.00003 2.10947 A70 2.10165 0.00000 0.00021 -0.00000 0.00021 2.10186 A71 2.07208 0.00000 -0.00025 0.00001 -0.00023 2.07185 A72 2.11022 -0.00000 0.00006 -0.00000 0.00005 2.11027 A73 2.07356 0.00000 -0.00001 -0.00002 -0.00002 2.07354 A74 2.09940 0.00000 -0.00005 0.00002 -0.00003 2.09938 A75 2.09098 -0.00001 0.00008 -0.00003 0.00005 2.09103 A76 2.09890 0.00000 -0.00005 0.00001 -0.00004 2.09886 A77 2.09330 0.00000 -0.00003 0.00002 -0.00001 2.09329 A78 2.09015 -0.00001 0.00006 -0.00003 0.00003 2.09018 A79 2.10013 0.00000 -0.00008 0.00002 -0.00005 2.10007 A80 2.09290 0.00000 0.00002 0.00001 0.00003 2.09293 A81 2.09280 0.00001 -0.00012 0.00005 -0.00007 2.09273 A82 2.09458 -0.00001 0.00008 -0.00004 0.00003 2.09462 A83 2.09580 0.00000 0.00004 -0.00000 0.00003 2.09584 A84 3.14127 0.00002 -0.00013 0.00017 0.00004 3.14131 A85 3.14134 0.00000 0.00005 0.00001 0.00006 3.14139 D1 0.00665 0.00000 -0.00003 0.00017 0.00014 0.00680 D2 3.12327 0.00000 0.00016 0.00005 0.00021 3.12348 D3 -0.00414 -0.00000 0.00022 -0.00018 0.00004 -0.00410 D4 3.13520 0.00000 0.00136 -0.00004 0.00132 3.13652 D5 -2.80934 -0.00001 0.00011 -0.00048 -0.00038 -2.80972 D6 -0.72923 -0.00002 0.00023 -0.00057 -0.00035 -0.72958 D7 1.39204 -0.00001 0.00007 -0.00046 -0.00039 1.39165 D8 3.10593 -0.00001 -0.00002 -0.00014 -0.00016 3.10578 D9 0.00013 -0.00001 0.00022 -0.00063 -0.00040 -0.00028 D10 -0.98497 0.00000 0.00002 0.00015 0.00017 -0.98480 D11 1.10148 -0.00000 0.00014 0.00010 0.00024 1.10173 D12 -3.12233 -0.00000 0.00010 0.00011 0.00022 -3.12212 D13 2.11239 0.00000 -0.00028 0.00076 0.00048 2.11287 D14 -2.08434 -0.00001 -0.00016 0.00070 0.00055 -2.08380 D15 -0.02498 -0.00000 -0.00020 0.00072 0.00052 -0.02445 D16 -0.00523 0.00000 -0.00017 0.00049 0.00032 -0.00492 D17 -3.13962 0.00000 0.00004 0.00017 0.00021 -3.13941 D18 -3.10627 0.00001 0.00010 -0.00007 0.00004 -3.10623 D19 0.04254 0.00001 0.00032 -0.00039 -0.00007 0.04246 D20 -0.00715 -0.00000 -0.00017 -0.00011 -0.00028 -0.00743 D21 -3.12239 0.00000 -0.00037 0.00002 -0.00035 -3.12274 D22 0.00392 -0.00000 0.00036 -0.00004 0.00032 0.00423 D23 -3.13544 0.00000 -0.00040 0.00004 -0.00037 -3.13581 D24 0.00506 0.00001 -0.00021 0.00059 0.00038 0.00544 D25 -3.14122 0.00000 -0.00004 0.00013 0.00009 -3.14114 D26 0.00772 0.00000 0.00004 -0.00012 -0.00008 0.00764 D27 -3.14144 0.00000 -0.00018 0.00022 0.00004 -3.14140 D28 -0.00809 -0.00001 0.00011 -0.00031 -0.00020 -0.00828 D29 3.13830 0.00000 -0.00006 0.00016 0.00010 3.13840 D30 -0.92382 0.00000 0.00027 0.00029 0.00056 -0.92326 D31 1.24451 -0.00000 0.00049 0.00019 0.00068 1.24519 D32 -2.99023 -0.00000 0.00038 0.00020 0.00058 -2.98965 D33 -2.99456 0.00001 0.00023 0.00032 0.00056 -2.99401 D34 -0.82623 0.00000 0.00045 0.00023 0.00067 -0.82556 D35 1.22221 0.00000 0.00034 0.00024 0.00058 1.22279 D36 1.17268 -0.00000 0.00027 0.00029 0.00056 1.17324 D37 -2.94217 -0.00001 0.00048 0.00019 0.00067 -2.94150 D38 -0.89373 -0.00001 0.00037 0.00020 0.00058 -0.89315 D39 1.16618 0.00000 -0.00010 0.00004 -0.00006 1.16613 D40 -0.91839 0.00000 -0.00017 0.00005 -0.00012 -0.91851 D41 -3.01933 0.00000 -0.00016 0.00006 -0.00010 -3.01943 D42 -3.06557 -0.00000 -0.00009 0.00000 -0.00008 -3.06565 D43 1.13305 -0.00000 -0.00016 0.00001 -0.00014 1.13290 D44 -0.96790 -0.00000 -0.00015 0.00003 -0.00012 -0.96802 D45 -0.95928 0.00000 -0.00001 -0.00002 -0.00004 -0.95932 D46 -3.04386 0.00000 -0.00008 -0.00002 -0.00010 -3.04395 D47 1.13839 0.00000 -0.00007 -0.00000 -0.00007 1.13831 D48 -3.09557 0.00000 -0.00008 0.00007 -0.00001 -3.09557 D49 0.05014 0.00000 -0.00033 0.00019 -0.00013 0.05001 D50 1.12694 0.00000 -0.00005 0.00008 0.00003 1.12696 D51 -2.01054 0.00000 -0.00030 0.00020 -0.00010 -2.01064 D52 -0.98592 0.00000 -0.00017 0.00015 -0.00002 -0.98594 D53 2.15979 0.00000 -0.00041 0.00026 -0.00015 2.15964 D54 1.12610 -0.00000 0.00034 0.00002 0.00035 1.12646 D55 -0.97647 -0.00000 0.00042 -0.00002 0.00040 -0.97607 D56 -3.06526 0.00000 0.00041 -0.00000 0.00041 -3.06485 D57 -1.06985 0.00000 0.00013 0.00011 0.00024 -1.06961 D58 3.11076 0.00000 0.00022 0.00007 0.00029 3.11104 D59 1.02197 0.00000 0.00021 0.00008 0.00029 1.02226 D60 -3.11790 -0.00000 0.00035 0.00001 0.00036 -3.11753 D61 1.06271 -0.00000 0.00044 -0.00003 0.00041 1.06312 D62 -1.02608 0.00000 0.00043 -0.00001 0.00042 -1.02566 D63 1.92271 -0.00000 0.00065 -0.00041 0.00024 1.92295 D64 -1.24702 -0.00001 0.00087 -0.00055 0.00032 -1.24670 D65 -2.18050 0.00000 0.00073 -0.00042 0.00031 -2.18019 D66 0.93296 -0.00000 0.00095 -0.00056 0.00038 0.93335 D67 -0.11543 0.00000 0.00057 -0.00033 0.00024 -0.11519 D68 2.99802 0.00000 0.00079 -0.00047 0.00032 2.99834 D69 -0.00156 0.00000 -0.00024 0.00007 -0.00016 -0.00172 D70 3.14090 0.00000 -0.00028 0.00013 -0.00015 3.14075 D71 3.13609 -0.00000 -0.00000 -0.00004 -0.00004 3.13605 D72 -0.00464 -0.00000 -0.00004 0.00001 -0.00003 -0.00467 D73 3.14152 -0.00000 0.00023 -0.00010 0.00013 -3.14153 D74 0.00827 -0.00000 0.00024 -0.00010 0.00013 0.00841 D75 0.00378 0.00000 -0.00000 0.00002 0.00001 0.00379 D76 -3.12947 0.00000 0.00001 0.00001 0.00001 -3.12946 D77 -3.13864 -0.00000 -0.00001 0.00003 0.00002 -3.13862 D78 0.00297 0.00000 -0.00004 0.00004 0.00000 0.00297 D79 0.00211 -0.00000 0.00003 -0.00002 0.00001 0.00212 D80 -3.13947 -0.00000 0.00000 -0.00001 -0.00001 -3.13948 D81 -0.00051 -0.00000 0.00005 -0.00003 0.00002 -0.00049 D82 -3.14083 0.00000 -0.00002 0.00001 -0.00001 -3.14084 D83 3.13257 -0.00000 0.00004 -0.00003 0.00002 3.13259 D84 -0.00775 0.00000 -0.00003 0.00002 -0.00001 -0.00776 D85 0.00115 0.00000 -0.00037 0.00017 -0.00020 0.00095 D86 -3.13795 -0.00000 -0.00163 0.00001 -0.00163 -3.13957 D87 3.14031 0.00000 0.00045 0.00009 0.00054 3.14085 D88 0.00121 -0.00000 -0.00081 -0.00008 -0.00088 0.00033 D89 -3.06872 -0.00000 -0.01211 -0.00007 -0.01219 -3.08090 D90 0.07331 -0.00000 -0.01203 -0.00011 -0.01214 0.06117 D91 0.07540 -0.00000 -0.01297 0.00001 -0.01296 0.06244 D92 -3.06576 -0.00000 -0.01288 -0.00003 -0.01291 -3.07867 D93 -3.14149 -0.00000 0.00003 -0.00002 0.00001 -3.14148 D94 0.00150 0.00000 0.00002 -0.00000 0.00002 0.00153 D95 0.00008 -0.00000 0.00006 -0.00003 0.00003 0.00011 D96 -3.14011 0.00000 0.00005 -0.00001 0.00004 -3.14006 D97 3.14074 0.00000 -0.00007 0.00005 -0.00002 3.14072 D98 -0.00227 0.00000 -0.00006 0.00003 -0.00004 -0.00230 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13808 -0.00000 0.00001 -0.00002 -0.00001 3.13806 D101 -3.13796 -0.00000 -0.00062 -0.00004 -0.00066 -3.13862 D102 0.00912 -0.00000 -0.00150 -0.00007 -0.00158 0.00755 D103 0.00320 -0.00000 -0.00071 -0.00000 -0.00071 0.00249 D104 -3.13290 -0.00000 -0.00159 -0.00003 -0.00162 -3.13452 D105 3.13867 0.00000 0.00049 0.00004 0.00053 3.13920 D106 -0.00121 0.00000 0.00036 0.00003 0.00040 -0.00082 D107 -0.00251 0.00000 0.00058 0.00000 0.00058 -0.00193 D108 3.14080 0.00000 0.00045 -0.00001 0.00044 3.14124 D109 -0.00171 0.00000 0.00037 -0.00001 0.00036 -0.00135 D110 -3.14068 -0.00000 -0.00010 -0.00000 -0.00010 -3.14078 D111 3.13449 0.00000 0.00123 0.00002 0.00126 3.13574 D112 -0.00449 0.00000 0.00077 0.00003 0.00080 -0.00369 D113 0.00033 -0.00000 -0.00010 0.00000 -0.00010 0.00022 D114 -3.14023 -0.00000 -0.00024 -0.00001 -0.00025 -3.14047 D115 3.14018 0.00000 0.00003 0.00001 0.00004 3.14022 D116 -0.00038 0.00000 -0.00011 0.00000 -0.00010 -0.00048 D117 -0.00053 0.00000 0.00012 0.00001 0.00013 -0.00040 D118 -3.14115 -0.00000 -0.00013 0.00002 -0.00011 -3.14126 D119 3.13845 0.00000 0.00058 0.00001 0.00059 3.13904 D120 -0.00217 0.00000 0.00034 0.00002 0.00035 -0.00182 D121 0.00122 -0.00000 -0.00025 -0.00001 -0.00026 0.00096 D122 -3.14134 0.00000 -0.00000 -0.00002 -0.00002 -3.14137 D123 -3.14141 0.00000 -0.00012 0.00000 -0.00011 -3.14152 D124 -0.00078 0.00000 0.00013 -0.00001 0.00012 -0.00066 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.046204 0.000006 NO RMS Displacement 0.006963 0.000004 NO Predicted change in Energy=-1.024463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750658 -1.702471 2.566468 2 9 0 -3.564292 -1.127397 1.732736 3 9 0 -6.999479 -1.094980 -1.438724 4 8 0 -0.863554 0.286514 -1.253214 5 7 0 -2.130919 2.033775 0.730940 6 7 0 1.549688 -1.021742 0.231620 7 7 0 -1.827446 2.735901 -0.380938 8 7 0 -3.506572 3.735014 0.740003 9 7 0 8.650964 0.931633 -1.675420 10 6 0 -1.554014 -0.210497 -0.135736 11 6 0 -0.885134 -1.562672 0.260992 12 6 0 -1.431545 0.800702 1.026971 13 6 0 -3.029500 -0.453677 -0.475196 14 6 0 -0.803673 -2.512730 -0.935017 15 6 0 0.478788 -1.383326 0.870565 16 6 0 -3.962286 -0.896032 0.463296 17 6 0 -3.507361 -0.240974 -1.769754 18 6 0 2.650229 -0.967911 1.056569 19 6 0 -5.297373 -1.118901 0.171548 20 6 0 -4.838855 -0.451064 -2.113807 21 6 0 -3.133372 2.639999 1.383097 22 6 0 2.402247 -1.305828 2.363975 23 6 0 -5.712733 -0.886974 -1.130778 24 6 0 3.946035 -0.567122 0.490917 25 6 0 -2.682448 3.744023 -0.332428 26 6 0 5.118344 -0.561680 1.261449 27 6 0 4.021024 -0.177778 -0.854202 28 6 0 6.328690 -0.177246 0.710281 29 6 0 5.226484 0.208309 -1.417133 30 6 0 6.389644 0.211228 -0.635847 31 6 0 7.636188 0.608300 -1.209123 32 1 0 -1.527117 -2.010397 1.025844 33 1 0 -0.374005 1.030617 1.180426 34 1 0 -1.848609 0.399314 1.950538 35 1 0 -0.148324 -2.099254 -1.703029 36 1 0 -1.794850 -2.674264 -1.366462 37 1 0 -0.404439 -3.479651 -0.618171 38 1 0 -1.063314 1.240566 -1.313314 39 1 0 -2.800864 0.091975 -2.521696 40 1 0 -5.984668 -1.461067 0.935998 41 1 0 -5.197378 -0.282881 -3.123006 42 1 0 -3.546795 2.259521 2.306863 43 1 0 3.084923 -1.341624 3.200933 44 1 0 -2.702332 4.508359 -1.097262 45 1 0 5.092642 -0.864066 2.303053 46 1 0 3.115620 -0.182005 -1.450486 47 1 0 7.229241 -0.177450 1.314939 48 1 0 5.273440 0.508728 -2.458501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432225 0.000000 3 F 8.745013 4.675438 0.000000 4 O 4.599099 4.267203 6.292258 0.000000 5 N 5.062823 3.612639 6.180569 2.931894 0.000000 6 N 2.559952 5.330788 8.711124 3.120898 4.809612 7 N 5.918865 4.733848 6.522614 2.772986 1.349574 8 N 7.143264 4.963052 6.346345 4.780232 2.187857 9 N 9.345959 12.847864 15.782888 9.545705 11.101994 10 C 3.852195 2.893633 5.668614 1.404461 2.474006 11 C 2.830297 3.087618 6.363410 2.390141 3.835005 12 C 3.660320 2.960453 6.377707 2.405461 1.448180 13 C 5.010071 2.369570 4.135262 2.417544 2.906826 14 C 3.915720 4.081308 6.375873 2.817907 5.020727 15 C 1.746956 4.141900 7.832014 3.016733 4.301935 16 C 5.223555 1.350335 3.589123 3.734563 3.465445 17 C 6.250563 3.613367 3.610235 2.744954 3.650007 18 C 2.535299 6.253232 9.967924 4.388091 5.654690 19 C 6.531070 2.332584 2.343227 4.864554 4.503190 20 C 7.396868 4.108263 2.353437 4.133722 4.647573 21 C 5.945006 3.808045 6.071204 4.200131 1.340793 22 C 1.710577 6.002490 10.143837 5.126896 5.862537 23 C 7.490667 3.587940 1.339333 4.990651 4.982587 24 C 3.975848 7.632892 11.126834 5.186794 6.614503 25 C 7.060744 5.364073 6.578495 4.013800 2.088033 26 C 4.699060 8.713801 12.426463 6.544163 7.718137 27 C 4.972018 8.070381 11.074042 4.922792 6.726815 28 C 6.073400 9.990961 13.531465 7.469857 8.743799 29 C 6.289132 9.433108 12.295251 6.092746 7.878954 30 C 6.761304 10.319057 13.476625 7.279814 8.819851 31 C 8.185675 11.709737 14.736236 8.505946 10.059434 32 H 2.767057 2.330122 6.071147 3.303061 4.099618 33 H 3.264314 3.891015 7.434717 2.591515 2.072465 34 H 3.398978 2.306914 6.344405 3.353667 2.058782 35 H 4.381121 4.941440 6.929412 2.530964 5.190070 36 H 4.784551 3.889569 5.439442 3.105856 5.165043 37 H 3.825512 4.587433 7.060774 3.846825 5.932850 38 H 5.196602 4.597886 6.380326 0.976592 2.438839 39 H 6.459316 4.491089 4.495560 2.323804 3.846955 40 H 6.934070 2.569892 2.608288 5.837164 5.206472 41 H 8.352514 5.192148 2.596898 4.754194 5.442699 42 H 5.850887 3.435279 6.099436 4.875109 2.130540 43 H 2.445720 6.812750 11.103262 6.170958 6.685745 44 H 7.995028 6.365030 7.069617 4.607538 3.129282 45 H 4.430026 8.679695 12.659921 7.031866 7.940330 46 H 4.903140 7.459751 10.156224 4.011515 6.098727 47 H 6.772300 10.843307 14.521742 8.503176 9.635516 48 H 7.113035 9.917100 12.419194 6.258178 8.205049 6 7 8 9 10 6 N 0.000000 7 N 5.089218 0.000000 8 N 6.960671 2.252599 0.000000 9 N 7.607930 10.711122 12.708221 0.000000 10 C 3.228937 2.969200 4.488481 10.383480 0.000000 11 C 2.494359 4.447219 5.930166 10.045318 1.559863 12 C 3.583523 2.425683 3.605312 10.439207 1.545771 13 C 4.668110 3.409872 4.387419 11.823403 1.533437 14 C 3.020330 5.376173 7.010397 10.089697 2.549929 15 C 1.298391 4.883953 6.488262 8.867104 2.553517 16 C 5.518273 4.296651 4.661634 12.923178 2.574602 17 C 5.494438 3.689540 4.701847 12.215105 2.546863 18 C 1.376455 5.986169 7.753961 6.861549 4.435191 19 C 6.848014 5.215854 5.204863 14.218723 3.864241 20 C 6.829362 4.714676 5.238556 13.567581 3.841981 21 C 6.055187 2.196920 1.323596 12.294047 3.595351 22 C 2.313979 6.462230 7.934829 7.769775 4.806278 23 C 7.390335 5.364974 5.452499 14.488608 4.329281 24 C 2.452834 6.708440 8.608819 5.392183 5.547109 25 C 6.398566 1.322759 1.352542 11.754122 4.117072 26 C 3.742661 7.862281 9.650008 4.830588 6.826113 27 C 2.828213 6.551191 8.632272 4.831308 5.621237 28 C 4.876592 8.729246 10.584849 3.509150 7.928043 29 C 4.213104 7.564413 9.662150 3.509555 6.913214 30 C 5.069308 8.599972 10.594580 2.590997 7.970550 31 C 6.463611 9.735140 11.736121 1.162646 9.288832 32 H 3.327906 4.959493 6.083559 10.933696 2.142342 33 H 2.968670 2.730996 4.161816 9.466558 2.159876 34 H 4.064787 3.300889 3.916776 11.120789 2.193443 35 H 2.790546 5.286407 7.161349 9.306692 2.828387 36 H 4.058402 5.499291 6.960319 11.054997 2.764568 37 H 3.253010 6.380777 7.969898 10.128056 3.498805 38 H 3.785847 1.920741 4.050665 9.725932 1.932113 39 H 5.267677 3.538465 4.940491 11.513713 2.709046 40 H 7.579952 6.052384 5.760089 15.058095 4.726863 41 H 7.571152 5.290409 5.824530 13.976664 4.712019 42 H 6.406829 3.226046 2.152614 12.899891 4.004804 43 H 3.357989 7.320339 8.676187 7.741275 5.825165 44 H 7.101241 2.102417 2.149514 11.917406 4.950836 45 H 4.107093 8.249314 9.876292 5.631558 7.110055 46 H 2.446790 5.838836 7.999669 5.650736 4.851274 47 H 5.843264 9.663705 11.440962 3.491935 8.902310 48 H 4.842047 7.726522 9.885745 3.492812 7.247527 11 12 13 14 15 11 C 0.000000 12 C 2.543782 0.000000 13 C 2.523916 2.526546 0.000000 14 C 1.529602 3.901596 3.066829 0.000000 15 C 1.504668 2.905824 3.870840 2.486037 0.000000 16 C 3.155028 3.098594 1.395183 3.813899 4.486252 17 C 3.570279 3.635350 1.396236 3.628718 4.915856 18 C 3.672257 4.448567 5.905088 4.275782 2.218631 19 C 4.435401 4.400142 2.450316 4.833279 5.824309 20 C 4.744181 4.800121 2.441069 4.682169 6.168704 21 C 4.896543 2.531018 3.610384 6.111608 5.431163 22 C 3.910931 4.574168 6.187967 4.755826 2.436386 23 C 5.069449 5.082588 2.795939 5.174967 6.525846 24 C 4.938034 5.574645 7.043035 5.327138 3.582196 25 C 5.634137 3.475033 4.214441 6.560477 6.142500 26 C 6.168035 6.694185 8.331565 6.610699 4.727936 27 C 5.218427 5.850363 7.066092 5.360618 4.120146 28 C 7.359383 7.828022 9.437028 7.683234 5.975088 29 C 6.580604 7.117157 8.335871 6.633195 5.505223 30 C 7.541448 8.017695 9.443950 7.697613 6.304768 31 C 8.915565 9.341356 10.743526 9.002623 7.714925 32 H 1.094348 2.812723 2.633182 2.149578 2.107364 33 H 2.798528 1.093069 3.463505 4.149098 2.578835 34 H 2.762650 1.089969 2.829538 4.230640 3.124247 35 H 2.165223 4.184412 3.537891 1.091003 2.743940 36 H 2.170674 4.235079 2.692531 1.093009 3.440964 37 H 2.163055 4.699241 4.008480 1.093031 2.718640 38 H 3.219989 2.409565 2.727415 3.781237 3.745959 39 H 3.761813 3.869156 2.130299 3.645656 4.943689 40 H 5.145017 5.084761 3.426269 5.607976 6.464254 41 H 5.628922 5.707710 3.426334 5.391119 7.026980 42 H 5.087159 2.870638 3.920318 6.388183 5.615924 43 H 4.945045 5.451069 7.189475 5.796443 3.496326 44 H 6.481087 4.458025 5.011568 7.275089 6.978812 45 H 6.355460 6.853091 8.593968 6.926017 4.858941 46 H 4.565242 5.270694 6.227961 4.588991 3.712591 47 H 8.298959 8.720604 10.417421 8.662767 6.871697 48 H 7.043747 7.562446 8.590608 6.955682 6.136060 16 17 18 19 20 16 C 0.000000 17 C 2.371196 0.000000 18 C 6.639465 6.814136 0.000000 19 C 1.384646 2.782724 7.998152 0.000000 20 C 2.758230 1.391181 8.148913 2.424684 0.000000 21 C 3.746552 4.287230 6.824490 4.503341 4.969073 22 C 6.654908 7.290069 1.372951 8.007860 8.556560 23 C 2.367535 2.385220 8.644661 1.386495 1.385650 24 C 7.915206 7.795520 1.469595 9.265368 9.163643 25 C 4.878655 4.315853 7.250453 5.544353 5.042039 26 C 9.121770 9.148434 2.509700 10.487399 10.514295 27 C 8.123111 7.584116 2.480814 9.421804 8.953141 28 C 10.319004 10.144089 3.778379 11.676570 11.522348 29 C 9.443997 8.752500 3.760291 10.725528 10.110943 30 C 10.468839 9.972008 4.270582 11.790144 11.344698 31 C 11.814593 11.189918 5.698912 13.121223 12.552586 32 H 2.736478 3.855852 4.305571 3.967293 4.822503 33 H 4.135458 4.487586 3.627043 5.466060 5.743016 34 H 2.890924 4.123349 4.786232 4.166984 5.116993 35 H 4.548298 3.839374 4.089892 5.566672 4.988622 36 H 3.347821 3.002706 5.342419 4.129443 3.842800 37 H 4.528017 4.630692 4.294716 5.489773 5.574345 38 H 4.015648 2.894247 4.927891 5.069433 4.213919 39 H 3.351901 1.084163 6.606191 3.866826 2.148178 40 H 2.152380 3.866105 8.649808 1.083437 3.410910 41 H 3.842261 2.165457 8.917570 3.400443 1.084116 42 H 3.678164 4.782556 7.098074 4.363236 5.344064 43 H 7.573398 8.329308 2.219666 8.915697 9.582579 44 H 5.764571 4.863793 7.954774 6.325359 5.494905 45 H 9.239992 9.536040 2.744064 10.609461 10.877217 46 H 7.366760 6.630934 2.668250 8.619003 7.986617 47 H 11.246863 11.171123 4.653916 12.613870 12.548709 48 H 9.788201 8.839621 4.627896 11.014010 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.868387 0.000000 23 C 5.041053 8.845431 0.000000 24 C 7.823018 2.537187 9.799184 0.000000 25 C 2.089312 7.656742 5.591612 7.949884 0.000000 26 C 8.851913 3.024319 11.096883 1.402875 9.051623 27 C 8.008167 3.774865 9.763477 1.402340 7.783913 28 C 9.895462 4.407421 12.202012 2.424287 9.882520 29 C 9.145577 4.956380 10.997642 2.425180 8.730926 30 C 10.033090 5.215336 12.162177 2.801187 9.740408 31 C 11.261919 6.620050 13.432635 4.229537 10.820148 32 H 4.932936 4.210335 4.840710 5.685471 6.024370 33 H 3.200827 3.816718 6.125426 4.657353 3.870427 34 H 2.644480 4.598718 5.106908 6.053296 4.134525 35 H 6.394936 4.865744 5.723613 4.891279 6.514923 36 H 6.131321 5.779654 4.312745 6.391217 6.561361 37 H 6.993015 4.636398 5.929818 5.351591 7.579739 38 H 3.676163 5.658329 5.116331 5.622861 3.138635 39 H 4.674441 7.272964 3.372236 7.418281 4.259622 40 H 5.014830 8.509028 2.162197 9.980786 6.293371 41 H 5.753982 9.429087 2.144642 9.835814 5.507101 42 H 1.081215 6.935854 5.138978 8.211582 3.149079 43 H 7.604277 1.080660 9.816781 2.947127 8.462328 44 H 3.135083 8.475946 6.178451 8.513731 1.081470 45 H 8.988442 2.727103 11.337895 2.164883 9.414471 46 H 7.419083 4.040048 8.862224 2.146381 7.090934 47 H 10.739013 5.066911 13.190135 3.407389 10.785794 48 H 9.485498 5.898529 11.153781 3.408596 8.847795 26 27 28 29 30 26 C 0.000000 27 C 2.414016 0.000000 28 C 1.384382 2.787998 0.000000 29 C 2.789153 1.385312 2.426809 0.000000 30 C 2.411083 2.410263 1.402386 1.401198 0.000000 31 C 3.716466 3.716625 2.451682 2.451517 1.428350 32 H 6.805619 6.137991 8.073025 7.516776 8.388798 33 H 5.719080 4.991614 6.826865 6.228080 7.051042 34 H 7.066596 6.530864 8.290891 7.838024 8.636757 35 H 6.236190 4.668623 7.174252 5.856206 7.015856 36 H 7.691630 6.349743 8.748706 7.590186 8.708949 37 H 6.522933 5.526554 7.616146 6.778398 7.731912 38 H 6.934724 5.298394 7.794027 6.374786 7.554143 39 H 8.800756 7.027906 9.688494 8.103821 9.382755 40 H 11.144132 10.245268 12.382161 11.576440 12.585343 41 H 11.212284 9.494075 12.147242 10.573938 11.861247 42 H 9.172606 8.555971 10.296219 9.749156 10.563516 43 H 2.916285 4.321452 4.252194 5.321195 5.296547 44 H 9.614145 8.198931 10.333512 9.025457 10.066890 45 H 1.084914 3.404059 2.129897 3.873976 3.387567 46 H 3.392587 1.084125 3.872048 2.146906 3.396690 47 H 2.146248 3.872703 1.084713 3.409408 2.159064 48 H 3.873997 2.147932 3.409588 1.084852 2.157889 31 32 33 34 35 31 C 0.000000 32 H 9.788709 0.000000 33 H 8.369677 3.255967 0.000000 34 H 9.999425 2.600984 1.779346 0.000000 35 H 8.256720 3.058711 4.261612 4.741557 0.000000 36 H 9.987215 2.497103 4.715037 4.522417 1.776220 37 H 9.039483 2.474248 4.855759 4.871371 1.774263 38 H 8.723070 4.031814 2.595759 3.460798 3.484750 39 H 10.531928 4.315951 4.525086 4.582808 3.536618 40 H 13.943154 4.492170 6.143921 4.647288 6.436975 41 H 13.006059 5.802420 6.596191 6.117229 5.550540 42 H 11.838404 4.894109 3.584085 2.543851 6.828453 43 H 6.630597 5.142877 4.655551 5.379041 5.922562 44 H 11.050248 6.955781 4.764836 5.186732 7.109885 45 H 4.579615 6.838607 5.893585 7.064089 6.711342 46 H 4.595474 5.570479 4.535375 6.045532 3.793805 47 H 2.674677 8.950814 7.699797 9.118333 8.199386 48 H 2.674591 8.045758 6.738531 8.377062 6.063649 36 37 38 39 40 36 H 0.000000 37 H 1.772521 0.000000 38 H 3.982947 4.816409 0.000000 39 H 3.162074 4.703486 2.408014 0.000000 40 H 4.932316 6.134255 6.047970 4.950171 0.000000 41 H 4.514572 6.282182 4.763021 2.499074 4.299239 42 H 6.395691 7.167170 4.506842 5.345059 4.654596 43 H 6.815365 5.597531 6.652368 8.333438 9.348886 44 H 7.244727 8.325753 3.662176 4.641463 7.109284 45 H 8.011223 6.752239 7.443345 9.300519 11.177300 46 H 5.507370 4.894694 4.416561 6.018915 9.494553 47 H 9.739517 8.538999 8.813907 10.742224 13.281515 48 H 7.828455 7.178599 6.480856 8.085299 11.922571 41 42 43 44 45 41 H 0.000000 42 H 6.218658 0.000000 43 H 10.474238 7.599164 0.000000 44 H 5.769305 4.166348 9.283809 0.000000 45 H 11.647506 9.186767 2.250597 10.059161 0.000000 46 H 8.480179 8.029103 4.793887 7.481501 4.296845 47 H 13.195732 11.092597 4.699750 11.243294 2.452115 48 H 10.521704 10.176960 6.343706 9.025683 4.958795 46 47 48 46 H 0.000000 47 H 4.956760 0.000000 48 H 2.479797 4.305211 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2757912 0.0624381 0.0596413 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6597231586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000352 0.000158 Rot= 1.000000 -0.000242 -0.000024 0.000036 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41671587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 3683 2941. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1636. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3373 2810. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091563 A.U. after 8 cycles NFock= 8 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 0.000012207 -0.000001586 0.000026711 2 9 -0.000000569 -0.000003916 0.000003530 3 9 0.000030950 0.000005207 0.000008416 4 8 0.000007809 0.000017089 0.000018859 5 7 0.000070612 0.000006209 -0.000010066 6 7 -0.000004689 0.000006431 -0.000026078 7 7 -0.000009206 -0.000035531 -0.000024537 8 7 -0.000027612 0.000010040 0.000027844 9 7 0.000025274 0.000011872 -0.000021764 10 6 -0.000022496 0.000031428 -0.000026935 11 6 0.000001338 -0.000034611 0.000001128 12 6 -0.000007379 0.000010716 0.000036667 13 6 0.000011536 -0.000001708 0.000026621 14 6 0.000003488 -0.000000110 -0.000005615 15 6 -0.000008273 -0.000007295 -0.000009092 16 6 -0.000026004 -0.000000824 -0.000023351 17 6 -0.000013493 -0.000002844 -0.000013295 18 6 -0.000001130 -0.000010478 0.000006973 19 6 0.000040206 -0.000002345 0.000032382 20 6 0.000020252 0.000010044 0.000001177 21 6 -0.000052691 0.000003601 -0.000006997 22 6 0.000005405 -0.000000310 -0.000012527 23 6 -0.000054359 -0.000004031 -0.000023953 24 6 0.000004358 0.000004961 0.000006713 25 6 0.000020417 -0.000004746 0.000032983 26 6 -0.000003957 -0.000013097 0.000019886 27 6 0.000004498 0.000008026 -0.000022220 28 6 0.000030385 0.000001905 0.000009610 29 6 -0.000014933 0.000004263 -0.000018232 30 6 -0.000001211 0.000003958 -0.000014765 31 6 -0.000037463 -0.000014284 0.000038936 32 1 -0.000003195 0.000012146 -0.000008992 33 1 0.000000420 -0.000008864 -0.000008488 34 1 0.000008080 0.000007295 -0.000005578 35 1 0.000002714 0.000001610 -0.000005532 36 1 0.000005858 0.000003452 0.000000037 37 1 -0.000003094 0.000005344 -0.000000094 38 1 -0.000007310 -0.000014304 0.000003142 39 1 -0.000003277 0.000003616 -0.000001268 40 1 -0.000008802 -0.000001380 -0.000005189 41 1 -0.000004033 0.000003103 -0.000002436 42 1 0.000010927 -0.000006083 -0.000000080 43 1 -0.000000203 -0.000008289 0.000000458 44 1 0.000003459 -0.000003211 0.000006461 45 1 -0.000005297 0.000003868 -0.000012160 46 1 0.000004107 0.000002702 0.000002067 47 1 -0.000002430 -0.000001316 -0.000002724 48 1 -0.000001194 0.000002280 0.000001366 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070612 RMS 0.000016719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033477 RMS 0.000009043 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.15D-07 DEPred=-1.02D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.56D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00006 0.00162 0.00366 0.00502 0.00650 Eigenvalues --- 0.00803 0.00999 0.01303 0.01382 0.01521 Eigenvalues --- 0.01737 0.01802 0.01936 0.01997 0.02063 Eigenvalues --- 0.02074 0.02135 0.02141 0.02176 0.02181 Eigenvalues --- 0.02183 0.02184 0.02204 0.02212 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02278 0.02286 Eigenvalues --- 0.02404 0.02487 0.02520 0.02904 0.03915 Eigenvalues --- 0.04325 0.04870 0.04959 0.05071 0.05505 Eigenvalues --- 0.05628 0.05696 0.05887 0.05994 0.06526 Eigenvalues --- 0.06887 0.08099 0.08956 0.09409 0.12757 Eigenvalues --- 0.14712 0.15782 0.15984 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16028 Eigenvalues --- 0.16074 0.16117 0.16286 0.16586 0.17128 Eigenvalues --- 0.17911 0.18855 0.20894 0.21997 0.22248 Eigenvalues --- 0.22649 0.22982 0.23484 0.24064 0.24080 Eigenvalues --- 0.24319 0.24770 0.24939 0.25006 0.25015 Eigenvalues --- 0.25179 0.25469 0.25684 0.26084 0.26285 Eigenvalues --- 0.27776 0.28331 0.29313 0.29959 0.31119 Eigenvalues --- 0.32062 0.33382 0.33861 0.34434 0.34479 Eigenvalues --- 0.34514 0.34612 0.34799 0.35095 0.35206 Eigenvalues --- 0.35402 0.35407 0.35476 0.35483 0.35552 Eigenvalues --- 0.35627 0.35702 0.35873 0.35908 0.36046 Eigenvalues --- 0.37096 0.41385 0.41704 0.42409 0.42897 Eigenvalues --- 0.43426 0.43572 0.45409 0.46106 0.46399 Eigenvalues --- 0.46823 0.47183 0.47466 0.47636 0.47803 Eigenvalues --- 0.48461 0.48942 0.49200 0.50868 0.52461 Eigenvalues --- 0.53615 0.54514 0.56969 0.60626 0.61990 Eigenvalues --- 0.63635 0.70858 1.28953 Eigenvalue 1 is 6.01D-05 Eigenvector: D91 D92 D89 D90 D104 1 0.50889 0.50739 0.47662 0.47512 0.06382 D86 D102 D4 D111 D88 1 0.06354 0.06233 -0.05290 -0.04930 0.03249 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.46345429D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 0.91105 1.29423 -1.02950 -0.17577 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00440892 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30127 0.00002 -0.00018 0.00011 -0.00007 3.30120 R2 3.23252 -0.00000 0.00001 -0.00002 -0.00001 3.23251 R3 2.55176 0.00000 -0.00004 0.00002 -0.00002 2.55175 R4 2.53097 -0.00003 0.00006 -0.00005 0.00001 2.53098 R5 2.65405 -0.00001 0.00007 -0.00005 0.00002 2.65407 R6 1.84549 -0.00001 0.00003 -0.00003 0.00001 1.84550 R7 2.55033 -0.00002 0.00004 -0.00003 0.00002 2.55034 R8 2.73666 -0.00003 0.00003 -0.00004 -0.00001 2.73665 R9 2.53373 0.00003 -0.00004 0.00004 -0.00000 2.53373 R10 2.45360 0.00001 0.00001 0.00000 0.00001 2.45362 R11 2.60112 0.00001 -0.00002 0.00003 0.00001 2.60113 R12 2.49965 0.00001 0.00001 -0.00000 0.00001 2.49966 R13 2.50123 -0.00001 0.00000 -0.00000 0.00000 2.50123 R14 2.55593 0.00002 -0.00005 0.00004 -0.00001 2.55592 R15 2.19708 0.00003 -0.00002 0.00002 0.00000 2.19709 R16 2.94771 0.00002 -0.00008 0.00007 -0.00001 2.94770 R17 2.92108 0.00000 -0.00001 0.00002 0.00001 2.92110 R18 2.89778 0.00001 0.00004 0.00000 0.00004 2.89782 R19 2.89053 -0.00000 0.00002 -0.00001 0.00002 2.89055 R20 2.84341 0.00000 0.00002 -0.00000 0.00001 2.84343 R21 2.06802 -0.00001 0.00001 -0.00002 -0.00001 2.06801 R22 2.06560 -0.00000 0.00000 -0.00001 -0.00000 2.06560 R23 2.05974 -0.00001 0.00002 -0.00003 -0.00001 2.05974 R24 2.63651 0.00000 0.00005 -0.00002 0.00004 2.63655 R25 2.63850 0.00002 -0.00006 0.00005 -0.00001 2.63849 R26 2.06170 0.00000 -0.00001 0.00001 0.00000 2.06170 R27 2.06549 -0.00001 0.00001 -0.00002 -0.00000 2.06548 R28 2.06553 -0.00000 0.00000 -0.00001 -0.00001 2.06552 R29 2.61660 -0.00002 0.00000 -0.00002 -0.00002 2.61658 R30 2.62895 -0.00001 0.00004 -0.00003 0.00002 2.62897 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59450 -0.00000 0.00003 -0.00001 0.00002 2.59452 R33 2.77713 0.00000 0.00005 -0.00000 0.00005 2.77718 R34 2.62010 0.00002 -0.00000 0.00002 0.00002 2.62012 R35 2.04740 0.00000 -0.00000 0.00000 0.00000 2.04740 R36 2.61850 0.00001 -0.00005 0.00003 -0.00002 2.61848 R37 2.04868 0.00000 -0.00001 0.00001 0.00000 2.04868 R38 2.04320 -0.00001 0.00001 -0.00001 -0.00000 2.04320 R39 2.04215 0.00000 -0.00003 0.00001 -0.00002 2.04213 R40 2.65105 0.00001 0.00002 0.00001 0.00003 2.65108 R41 2.65004 0.00002 -0.00000 0.00003 0.00003 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61610 0.00001 -0.00004 0.00002 -0.00002 2.61608 R44 2.05019 -0.00001 0.00002 -0.00002 -0.00000 2.05019 R45 2.61786 -0.00001 0.00001 -0.00002 -0.00001 2.61785 R46 2.04870 -0.00001 -0.00001 -0.00001 -0.00002 2.04868 R47 2.65013 0.00001 0.00000 0.00001 0.00002 2.65015 R48 2.04981 -0.00000 0.00001 -0.00001 0.00000 2.04981 R49 2.64788 0.00001 -0.00004 0.00003 -0.00001 2.64787 R50 2.05007 -0.00000 0.00001 -0.00001 0.00000 2.05008 R51 2.69919 -0.00002 0.00002 -0.00003 -0.00002 2.69917 A1 1.56378 -0.00000 0.00003 -0.00002 0.00001 1.56379 A2 1.86933 -0.00001 -0.00001 -0.00002 -0.00003 1.86930 A3 2.09763 0.00000 -0.00005 0.00004 -0.00001 2.09762 A4 1.91094 0.00001 0.00000 0.00001 0.00001 1.91095 A5 2.27394 -0.00001 0.00004 -0.00005 -0.00001 2.27394 A6 1.95564 -0.00001 0.00002 -0.00001 0.00001 1.95565 A7 1.79358 -0.00002 -0.00001 -0.00002 -0.00003 1.79355 A8 1.79154 -0.00003 0.00004 -0.00004 -0.00001 1.79153 A9 1.87373 0.00001 -0.00003 0.00002 -0.00002 1.87371 A10 1.90502 -0.00001 -0.00000 -0.00002 -0.00002 1.90500 A11 1.93160 -0.00000 -0.00000 -0.00000 -0.00001 1.93159 A12 1.91962 -0.00001 0.00009 -0.00008 0.00001 1.91963 A13 1.90862 -0.00000 0.00004 0.00000 0.00004 1.90866 A14 1.92462 0.00001 -0.00008 0.00008 0.00000 1.92462 A15 1.94162 0.00001 -0.00007 0.00007 0.00001 1.94163 A16 1.96970 -0.00000 0.00009 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0.00003 -0.00003 0.00001 -3.14005 D97 3.14072 0.00000 -0.00005 0.00004 -0.00001 3.14071 D98 -0.00230 0.00000 -0.00004 0.00003 -0.00001 -0.00231 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.13806 -0.00000 0.00000 -0.00001 -0.00001 3.13806 D101 -3.13862 -0.00000 -0.00040 -0.00005 -0.00045 -3.13907 D102 0.00755 -0.00000 -0.00097 -0.00010 -0.00107 0.00648 D103 0.00249 -0.00000 -0.00046 -0.00001 -0.00047 0.00202 D104 -3.13452 -0.00000 -0.00103 -0.00006 -0.00109 -3.13561 D105 3.13920 0.00000 0.00031 0.00006 0.00038 3.13958 D106 -0.00082 0.00000 0.00023 0.00004 0.00027 -0.00054 D107 -0.00193 0.00000 0.00037 0.00002 0.00040 -0.00153 D108 3.14124 0.00000 0.00029 0.00000 0.00029 3.14153 D109 -0.00135 -0.00000 0.00024 -0.00002 0.00022 -0.00113 D110 -3.14078 -0.00000 -0.00006 -0.00001 -0.00007 -3.14086 D111 3.13574 0.00000 0.00080 0.00003 0.00083 3.13657 D112 -0.00369 0.00000 0.00050 0.00004 0.00053 -0.00316 D113 0.00022 -0.00000 -0.00007 -0.00001 -0.00008 0.00015 D114 -3.14047 -0.00000 -0.00015 -0.00002 -0.00018 -3.14065 D115 3.14022 0.00000 0.00002 0.00001 0.00003 3.14025 D116 -0.00048 -0.00000 -0.00007 -0.00000 -0.00007 -0.00055 D117 -0.00040 0.00000 0.00008 0.00003 0.00011 -0.00029 D118 -3.14126 0.00000 -0.00008 0.00004 -0.00004 -3.14130 D119 3.13904 0.00000 0.00038 0.00002 0.00040 3.13944 D120 -0.00182 0.00000 0.00021 0.00003 0.00025 -0.00157 D121 0.00096 -0.00000 -0.00016 -0.00002 -0.00018 0.00078 D122 -3.14137 -0.00000 -0.00000 -0.00003 -0.00003 -3.14139 D123 -3.14152 -0.00000 -0.00008 -0.00000 -0.00008 3.14158 D124 -0.00066 0.00000 0.00008 -0.00001 0.00007 -0.00059 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.029587 0.000006 NO RMS Displacement 0.004409 0.000004 NO Predicted change in Energy=-8.837139D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750670 -1.704981 2.565020 2 9 0 -3.564114 -1.128383 1.732269 3 9 0 -6.999856 -1.093180 -1.438537 4 8 0 -0.863671 0.287256 -1.253170 5 7 0 -2.130615 2.033295 0.732354 6 7 0 1.549656 -1.021722 0.230920 7 7 0 -1.827300 2.736140 -0.379124 8 7 0 -3.506441 3.734390 0.742596 9 7 0 8.651290 0.931184 -1.675253 10 6 0 -1.554008 -0.210439 -0.135909 11 6 0 -0.885164 -1.562921 0.259806 12 6 0 -1.431246 0.800001 1.027436 13 6 0 -3.029593 -0.453232 -0.475310 14 6 0 -0.803842 -2.512147 -0.936884 15 6 0 0.478794 -1.384124 0.869479 16 6 0 -3.962288 -0.896082 0.463067 17 6 0 -3.507649 -0.239558 -1.769628 18 6 0 2.650160 -0.968453 1.055961 19 6 0 -5.297455 -1.118512 0.171401 20 6 0 -4.839248 -0.449184 -2.113590 21 6 0 -3.133149 2.638949 1.384912 22 6 0 2.402205 -1.307912 2.362984 23 6 0 -5.713010 -0.885609 -1.130701 24 6 0 3.945994 -0.567147 0.490672 25 6 0 -2.682314 3.744222 -0.329816 26 6 0 5.116637 -0.553329 1.263658 27 6 0 4.022734 -0.185820 -0.856659 28 6 0 6.327071 -0.169059 0.712593 29 6 0 5.228292 0.200097 -1.419486 30 6 0 6.389815 0.211053 -0.635849 31 6 0 7.636455 0.607971 -1.209000 32 1 0 -1.527117 -2.011150 1.024379 33 1 0 -0.373662 1.029754 1.180814 34 1 0 -1.848142 0.398040 1.950826 35 1 0 -0.148322 -2.098300 -1.704551 36 1 0 -1.795031 -2.673083 -1.368519 37 1 0 -0.404917 -3.479406 -0.620687 38 1 0 -1.063392 1.241362 -1.312596 39 1 0 -2.801222 0.093793 -2.521459 40 1 0 -5.984687 -1.461089 0.935726 41 1 0 -5.197926 -0.280246 -3.122609 42 1 0 -3.546496 2.257855 2.308456 43 1 0 3.084944 -1.345308 3.199806 44 1 0 -2.702277 4.509070 -1.094136 45 1 0 5.089573 -0.848409 2.307319 46 1 0 3.118614 -0.196243 -1.454794 47 1 0 7.226281 -0.162696 1.319210 48 1 0 5.276568 0.494107 -2.462623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432076 0.000000 3 F 8.744908 4.675422 0.000000 4 O 4.599313 4.267232 6.292275 0.000000 5 N 5.063119 3.612611 6.180382 2.931911 0.000000 6 N 2.559931 5.330672 8.711276 3.120912 4.809258 7 N 5.919245 4.733819 6.522375 2.773007 1.349583 8 N 7.143597 4.962796 6.345606 4.780172 2.187858 9 N 9.346073 12.847923 15.783296 9.546061 11.102283 10 C 3.852300 2.893654 5.668626 1.404471 2.474004 11 C 2.830220 3.087676 6.363527 2.390128 3.834999 12 C 3.660581 2.960503 6.377661 2.405454 1.448173 13 C 5.010077 2.369587 4.135254 2.417562 2.906791 14 C 3.915528 4.081456 6.376183 2.817849 5.020730 15 C 1.746919 4.141849 7.832099 3.016847 4.301926 16 C 5.223457 1.350326 3.589117 3.734594 3.465371 17 C 6.250593 3.613375 3.610236 2.744973 3.649931 18 C 2.535310 6.253013 9.967993 4.388155 5.654293 19 C 6.530940 2.332569 2.343226 4.864569 4.503048 20 C 7.396864 4.108274 2.353435 4.133748 4.647450 21 C 5.945287 3.807779 6.070590 4.200055 1.340792 22 C 1.710570 6.002249 10.143787 5.127092 5.862515 23 C 7.490586 3.587937 1.339336 4.990661 4.982422 24 C 3.975888 7.632710 11.127002 5.186894 6.614067 25 C 7.061109 5.363958 6.578061 4.013808 2.088024 26 C 4.699097 8.712389 12.425888 6.542561 7.713337 27 C 4.972137 8.071631 11.075169 4.925239 6.731503 28 C 6.073450 9.989773 13.531013 7.468548 8.739748 29 C 6.289253 9.434236 12.296362 6.094856 7.883181 30 C 6.761413 10.319049 13.476966 7.280107 8.819879 31 C 8.185781 11.709770 14.736627 8.506289 10.059625 32 H 2.766881 2.330181 6.071202 3.303038 4.099637 33 H 3.264800 3.891098 7.434668 2.591465 2.072462 34 H 3.399081 2.307010 6.344421 3.353662 2.058768 35 H 4.380882 4.941670 6.929974 2.531077 5.190190 36 H 4.784407 3.889813 5.439779 3.105535 5.164909 37 H 3.825270 4.587399 7.060890 3.846847 5.932843 38 H 5.196890 4.597880 6.380246 0.976595 2.438840 39 H 6.459396 4.491093 4.495570 2.323809 3.846905 40 H 6.933911 2.569893 2.608266 5.837190 5.206338 41 H 8.352532 5.192160 2.596904 4.754222 5.442574 42 H 5.851113 3.434954 6.098777 4.875038 2.130551 43 H 2.445639 6.812539 11.103196 6.171371 6.686205 44 H 7.995417 6.364920 7.069159 4.607546 3.129269 45 H 4.430147 8.677290 12.658816 7.029078 7.931951 46 H 4.903300 7.462245 10.158159 4.016593 6.108098 47 H 6.772313 10.841392 14.520810 8.500995 9.629033 48 H 7.113153 9.919034 12.420902 6.261637 8.212389 6 7 8 9 10 6 N 0.000000 7 N 5.088959 0.000000 8 N 6.960354 2.252615 0.000000 9 N 7.607927 10.711613 12.708831 0.000000 10 C 3.228850 2.969203 4.488367 10.383689 0.000000 11 C 2.494409 4.447221 5.930066 10.045345 1.559856 12 C 3.583139 2.425676 3.605303 10.439314 1.545778 13 C 4.668133 3.409818 4.387124 11.823684 1.533458 14 C 3.020610 5.376158 7.010272 10.089660 2.549936 15 C 1.298399 4.884020 6.488249 8.867131 2.553551 16 C 5.518261 4.296569 4.661245 12.923377 2.574625 17 C 5.494570 3.689425 4.701440 12.215537 2.546880 18 C 1.376460 5.985911 7.753623 6.861611 4.435107 19 C 6.848054 5.215688 5.204293 14.218962 3.864251 20 C 6.829540 4.714498 5.237983 13.568057 3.842007 21 C 6.054822 2.196933 1.323596 12.294474 3.595218 22 C 2.313967 6.462370 7.934895 7.769940 4.806302 23 C 7.390456 5.364762 5.451842 14.488975 4.329291 24 C 2.452865 6.708142 8.608453 5.392220 5.547060 25 C 6.398297 1.322766 1.352535 11.754742 4.117039 26 C 3.742900 7.857328 9.644351 4.830606 6.824505 27 C 2.828016 6.556583 8.637947 4.831286 5.623179 28 C 4.876755 8.725009 10.579969 3.509179 7.926732 29 C 4.212961 7.569362 9.667542 3.509533 6.914890 30 C 5.069336 8.600171 10.594805 2.590988 7.970692 31 C 6.463620 9.735525 11.736581 1.162648 9.289022 32 H 3.327923 4.959505 6.083449 10.933678 2.142324 33 H 2.968165 2.730975 4.161898 9.466604 2.159874 34 H 4.064336 3.300880 3.916759 11.120736 2.193450 35 H 2.790734 5.286543 7.161408 9.306546 2.828536 36 H 4.058587 5.499058 6.959989 11.054884 2.764424 37 H 3.253582 6.380794 7.969745 10.128193 3.498795 38 H 3.785764 1.920751 4.050616 9.726396 1.932103 39 H 5.267836 3.538378 4.940176 11.514222 2.709050 40 H 7.579982 6.052226 5.759515 15.058287 4.726885 41 H 7.571381 5.290219 5.823937 13.977238 4.712048 42 H 6.406446 3.226063 2.152598 12.900232 4.004673 43 H 3.357991 7.321004 8.676840 7.741630 5.825358 44 H 7.101012 2.102406 2.149510 11.918156 4.950807 45 H 4.107613 8.240698 9.866198 5.631489 7.107288 46 H 2.446360 5.849615 8.010602 5.650681 4.855209 47 H 5.843490 9.656858 11.432894 3.491996 8.900175 48 H 4.841775 7.735154 9.895155 3.492812 7.250293 11 12 13 14 15 11 C 0.000000 12 C 2.543789 0.000000 13 C 2.523962 2.526569 0.000000 14 C 1.529611 3.901604 3.066945 0.000000 15 C 1.504676 2.905788 3.870891 2.486069 0.000000 16 C 3.155105 3.098610 1.395202 3.814094 4.486264 17 C 3.570339 3.635340 1.396228 3.628869 4.915958 18 C 3.672298 4.448159 5.905069 4.276044 2.218646 19 C 4.435497 4.400121 2.450313 4.833537 5.824338 20 C 4.744281 4.800102 2.441071 4.682409 6.168823 21 C 4.896429 2.531007 3.610088 6.111481 5.431107 22 C 3.910905 4.574094 6.187958 4.755843 2.436365 23 C 5.069552 5.082552 2.795927 5.175241 6.525922 24 C 4.938112 5.574219 7.043076 5.327465 3.582237 25 C 5.634107 3.475016 4.214308 6.560437 6.142543 26 C 6.168356 6.690447 8.330372 6.612974 4.728128 27 C 5.218271 5.853849 7.067691 5.358550 4.120073 28 C 7.359633 7.824940 9.436049 7.685099 5.975227 29 C 6.580470 7.120165 8.337324 6.631426 5.505166 30 C 7.541518 8.017629 9.444167 7.697736 6.304822 31 C 8.915612 9.341398 10.743790 9.002654 7.714961 32 H 1.094342 2.812787 2.633175 2.149576 2.107328 33 H 2.798545 1.093067 3.463520 4.149068 2.578840 34 H 2.762652 1.089965 2.829599 4.230676 3.124108 35 H 2.165240 4.184471 3.538221 1.091003 2.743894 36 H 2.170659 4.235003 2.692528 1.093008 3.440978 37 H 2.163057 4.699253 4.008464 1.093028 2.718776 38 H 3.219971 2.409536 2.727388 3.781184 3.746060 39 H 3.761836 3.869137 2.130286 3.645727 4.943804 40 H 5.145132 5.084758 3.426278 5.608258 6.464279 41 H 5.629024 5.707687 3.426337 5.391359 7.027124 42 H 5.087041 2.870651 3.920018 6.388060 5.615837 43 H 4.944968 5.451377 7.189564 5.796237 3.496276 44 H 6.481060 4.458002 5.011440 7.275045 6.978878 45 H 6.356124 6.846637 8.591859 6.930023 4.859389 46 H 4.564854 5.277802 6.231042 4.584463 3.712406 47 H 8.299307 8.715772 10.415741 8.665607 6.871879 48 H 7.043431 7.567618 8.592972 6.952469 6.135902 16 17 18 19 20 16 C 0.000000 17 C 2.371213 0.000000 18 C 6.639370 6.814239 0.000000 19 C 1.384635 2.782726 7.998097 0.000000 20 C 2.758250 1.391190 8.149045 2.424694 0.000000 21 C 3.746160 4.286861 6.824092 4.502816 4.968587 22 C 6.654777 7.290146 1.372961 8.007726 8.556621 23 C 2.367537 2.385210 8.644707 1.386506 1.385641 24 C 7.915168 7.795708 1.469620 9.265382 9.163873 25 C 4.878465 4.315639 7.250170 5.544039 5.041712 26 C 9.120599 9.147545 2.509776 10.486457 10.513625 27 C 8.124452 7.585714 2.480844 9.422990 8.954549 28 C 10.318030 10.143377 3.778439 11.675785 11.521825 29 C 9.445231 8.754002 3.760334 10.726649 10.112304 30 C 10.468974 9.972376 4.270652 11.790322 11.345108 31 C 11.814771 11.190337 5.698973 13.121444 12.553048 32 H 2.736514 3.855842 4.305561 3.967345 4.822531 33 H 4.135486 4.487554 3.626557 5.466050 5.742980 34 H 2.890985 4.123382 4.785688 4.167020 5.117029 35 H 4.548652 3.839822 4.090047 5.567114 4.989157 36 H 3.348051 3.002664 5.342621 4.129773 3.842930 37 H 4.528021 4.630726 4.295291 5.489823 5.574432 38 H 4.015625 2.894200 4.927862 5.069373 4.213860 39 H 3.351914 1.084164 6.606351 3.866828 2.148192 40 H 2.152379 3.866109 8.649725 1.083439 3.410912 41 H 3.842282 2.165468 8.917766 3.400456 1.084117 42 H 3.677726 4.782192 7.097630 4.362651 5.343572 43 H 7.573310 8.329480 2.219713 8.915564 9.582694 44 H 5.764390 4.863578 7.954544 6.325047 5.494562 45 H 9.237951 9.534381 2.744274 10.607802 10.875905 46 H 7.369338 6.633879 2.668267 8.621213 7.989090 47 H 11.245217 11.169784 4.653968 12.612494 12.547636 48 H 9.790238 8.842000 4.627908 11.015834 10.165694 21 22 23 24 25 21 C 0.000000 22 C 6.868368 0.000000 23 C 5.040486 8.845387 0.000000 24 C 7.822594 2.537236 9.799317 0.000000 25 C 2.089300 7.656863 5.591231 7.949564 0.000000 26 C 8.846712 3.024245 11.096153 1.402892 9.046090 27 C 8.013153 3.775090 9.764707 1.402355 7.789766 28 C 9.891040 4.407420 12.201422 2.424304 9.877722 29 C 9.150210 4.956605 10.998829 2.425212 8.736468 30 C 10.033195 5.215485 12.162480 2.801233 9.740660 31 C 11.262221 6.620200 13.432986 4.229573 10.820629 32 H 4.932823 4.210223 4.840755 5.685502 6.024336 33 H 3.200927 3.816758 6.125386 4.656803 3.870428 34 H 2.644461 4.598434 5.106933 6.052738 4.134501 35 H 6.394959 4.865669 5.724131 4.891509 6.515065 36 H 6.131038 5.779671 4.313024 6.391473 6.561096 37 H 6.992849 4.636551 5.929902 5.352270 7.579705 38 H 3.676098 5.658538 5.116252 5.622849 3.138641 39 H 4.674156 7.273115 3.372231 7.418537 4.259468 40 H 5.014315 8.508848 2.162200 9.980763 6.293054 41 H 5.753499 9.429201 2.144639 9.836127 5.506754 42 H 1.081213 6.935756 5.138380 8.211113 3.149060 43 H 7.604790 1.080649 9.816751 2.947261 8.463026 44 H 3.135073 8.476125 6.178059 8.513466 1.081470 45 H 8.979179 2.726937 11.336541 2.164969 9.404731 46 H 7.428781 4.040356 8.864414 2.146384 7.102366 47 H 10.731790 5.066822 13.189007 3.407394 10.777919 48 H 9.493535 5.898789 11.155646 3.408613 8.857534 26 27 28 29 30 26 C 0.000000 27 C 2.414008 0.000000 28 C 1.384372 2.787974 0.000000 29 C 2.789154 1.385307 2.426798 0.000000 30 C 2.411097 2.410257 1.402396 1.401193 0.000000 31 C 3.716468 3.716615 2.451689 2.451512 1.428340 32 H 6.806024 6.137668 8.073337 7.516491 8.388823 33 H 5.714578 4.995719 6.823210 6.231515 7.050897 34 H 7.062963 6.533762 8.287878 7.840542 8.636537 35 H 6.238349 4.666284 7.176020 5.854218 7.015873 36 H 7.693691 6.347823 8.750411 7.588467 8.709004 37 H 6.526886 5.523357 7.619428 6.775682 7.732277 38 H 6.931866 5.302208 7.791638 6.378162 7.554457 39 H 8.799908 7.029659 9.687823 8.105476 9.383200 40 H 11.143203 10.246338 12.381378 11.577455 12.585476 41 H 11.211786 9.495473 12.146880 10.575320 11.861749 42 H 9.167564 8.560534 10.291939 9.753401 10.563551 43 H 2.916106 4.321894 4.252197 5.321661 5.296856 44 H 9.608460 8.205130 10.328518 9.031447 10.067230 45 H 1.084911 3.404105 2.129806 3.873975 3.387525 46 H 3.392579 1.084115 3.872014 2.146875 3.396663 47 H 2.146223 3.872681 1.084714 3.409403 2.159078 48 H 3.874000 2.147911 3.409595 1.084854 2.157903 31 32 33 34 35 31 C 0.000000 32 H 9.788708 0.000000 33 H 8.369652 3.256076 0.000000 34 H 9.999307 2.601069 1.779346 0.000000 35 H 8.256647 3.058713 4.261553 4.741612 0.000000 36 H 9.987176 2.497177 4.714912 4.522463 1.776216 37 H 9.039713 2.474135 4.855811 4.871361 1.774276 38 H 8.723489 4.031790 2.595689 3.460773 3.484871 39 H 10.532427 4.315912 4.525030 4.582823 3.537017 40 H 13.943327 4.492256 6.143938 4.647343 6.437411 41 H 13.006620 5.802446 6.596142 6.117261 5.551100 42 H 11.838623 4.893992 3.584227 2.543859 6.828463 43 H 6.630921 5.142658 4.656093 5.379084 5.922307 44 H 11.050843 6.955744 4.764818 5.186705 7.110038 45 H 4.579536 6.839480 5.885868 7.057805 6.715123 46 H 4.595439 5.569829 4.543731 6.051453 3.788545 47 H 2.674699 8.951294 7.694167 9.113644 8.202101 48 H 2.674622 8.045223 6.744379 8.381482 6.060089 36 37 38 39 40 36 H 0.000000 37 H 1.772520 0.000000 38 H 3.982625 4.816428 0.000000 39 H 3.161849 4.703505 2.407969 0.000000 40 H 4.932717 6.134318 6.047920 4.950176 0.000000 41 H 4.514665 6.282291 4.762962 2.499095 4.299241 42 H 6.395462 7.166977 4.506782 5.344781 4.653999 43 H 6.815184 5.597291 6.652919 8.333716 9.348672 44 H 7.244426 8.325729 3.662183 4.641306 7.108964 45 H 8.014923 6.759052 7.438408 9.298897 11.175683 46 H 5.503280 4.887756 4.424489 6.022155 9.496553 47 H 9.742176 8.543942 8.810020 10.740919 13.280157 48 H 7.825322 7.173619 6.486605 8.087917 11.924237 41 42 43 44 45 41 H 0.000000 42 H 6.218171 0.000000 43 H 10.474408 7.599558 0.000000 44 H 5.768927 4.166331 9.284590 0.000000 45 H 11.646440 9.177721 2.249884 10.049150 0.000000 46 H 8.482541 8.037931 4.794453 7.493518 4.296917 47 H 13.194866 11.085594 4.699562 11.235030 2.451955 48 H 10.523793 10.184324 6.344270 9.036296 4.958797 46 47 48 46 H 0.000000 47 H 4.956727 0.000000 48 H 2.479731 4.305233 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758006 0.0624329 0.0596438 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.6458107967 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000020 -0.000204 0.000056 Rot= 1.000000 -0.000158 -0.000015 0.000022 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= 41716323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3155. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2332 1683. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 3375 2812. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091574 A.U. after 7 cycles NFock= 7 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 0.000017328 -0.000005680 0.000036733 2 9 0.000004234 -0.000004262 0.000007151 3 9 0.000032905 0.000005761 0.000007735 4 8 -0.000001478 0.000019567 0.000023025 5 7 0.000057837 -0.000006697 -0.000025890 6 7 -0.000011418 -0.000000800 -0.000024663 7 7 -0.000001976 -0.000017143 0.000001472 8 7 -0.000021393 0.000012761 0.000032221 9 7 0.000024693 0.000010455 -0.000019330 10 6 -0.000019549 0.000034426 -0.000035669 11 6 0.000002573 -0.000034107 -0.000001059 12 6 -0.000010562 0.000004931 0.000036807 13 6 0.000015885 -0.000004539 0.000044634 14 6 0.000002915 0.000005674 -0.000000300 15 6 -0.000008485 0.000000771 -0.000023423 16 6 -0.000017081 0.000004706 -0.000036458 17 6 -0.000015326 -0.000003069 -0.000016224 18 6 0.000008486 -0.000006974 0.000010198 19 6 0.000032419 -0.000002861 0.000024889 20 6 0.000027545 0.000011723 -0.000000713 21 6 -0.000043406 0.000013094 0.000001072 22 6 0.000001698 0.000000847 -0.000016987 23 6 -0.000060052 -0.000008226 -0.000014816 24 6 0.000000903 0.000004484 0.000003077 25 6 0.000011408 -0.000015857 0.000008046 26 6 -0.000009655 -0.000013849 0.000018033 27 6 0.000003982 0.000003515 -0.000009060 28 6 0.000034098 0.000005565 -0.000000225 29 6 -0.000013431 0.000005135 -0.000019700 30 6 -0.000003008 0.000000722 -0.000005123 31 6 -0.000033076 -0.000010632 0.000033004 32 1 -0.000008037 0.000009628 -0.000007736 33 1 0.000000515 -0.000008656 -0.000008200 34 1 0.000007132 0.000005388 -0.000003739 35 1 0.000002757 0.000001409 -0.000005417 36 1 0.000004957 0.000001739 -0.000001186 37 1 -0.000000885 0.000003904 -0.000000774 38 1 -0.000004514 -0.000017401 0.000000475 39 1 -0.000004340 0.000003777 -0.000002111 40 1 -0.000007463 -0.000000783 -0.000005710 41 1 -0.000003460 0.000003008 -0.000001247 42 1 0.000010897 -0.000010308 -0.000000445 43 1 0.000000249 -0.000006947 0.000000710 44 1 0.000002511 -0.000001583 0.000007185 45 1 -0.000009901 0.000003243 -0.000010951 46 1 0.000002581 0.000003004 0.000001075 47 1 -0.000002658 -0.000000866 -0.000004230 48 1 0.000000644 0.000002001 0.000003848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060052 RMS 0.000016306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034256 RMS 0.000008688 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.03D-07 DEPred=-8.84D-08 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.65D-02 DXMaxT set to 2.52D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00143 0.00368 0.00516 0.00617 Eigenvalues --- 0.00847 0.01005 0.01303 0.01403 0.01519 Eigenvalues --- 0.01738 0.01802 0.01917 0.02003 0.02063 Eigenvalues --- 0.02076 0.02134 0.02141 0.02178 0.02180 Eigenvalues --- 0.02181 0.02190 0.02202 0.02213 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02401 0.02500 0.02525 0.02900 0.03904 Eigenvalues --- 0.04757 0.04953 0.04977 0.05529 0.05624 Eigenvalues --- 0.05700 0.05855 0.06078 0.06428 0.06738 Eigenvalues --- 0.08088 0.08400 0.09070 0.09395 0.12744 Eigenvalues --- 0.14524 0.15758 0.15997 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16007 0.16007 0.16049 Eigenvalues --- 0.16077 0.16237 0.16367 0.16946 0.17144 Eigenvalues --- 0.17967 0.18751 0.20918 0.21988 0.22277 Eigenvalues --- 0.22606 0.22979 0.23467 0.24054 0.24143 Eigenvalues --- 0.24303 0.24836 0.24919 0.25010 0.25022 Eigenvalues --- 0.25261 0.25501 0.26010 0.26156 0.26300 Eigenvalues --- 0.27743 0.28046 0.29278 0.29907 0.31919 Eigenvalues --- 0.32479 0.33710 0.33965 0.34434 0.34475 Eigenvalues --- 0.34529 0.34709 0.34840 0.35117 0.35353 Eigenvalues --- 0.35407 0.35414 0.35468 0.35494 0.35546 Eigenvalues --- 0.35617 0.35679 0.35892 0.35975 0.36607 Eigenvalues --- 0.37590 0.41347 0.41752 0.42411 0.42898 Eigenvalues --- 0.43437 0.44370 0.45427 0.46155 0.46484 Eigenvalues --- 0.46788 0.47426 0.47612 0.47762 0.47879 Eigenvalues --- 0.48387 0.49011 0.49776 0.52349 0.53383 Eigenvalues --- 0.53894 0.56943 0.57561 0.61409 0.63491 Eigenvalues --- 0.66572 0.72694 1.28079 Eigenvalue 1 is 3.45D-06 Eigenvector: D91 D92 D89 D90 D104 1 0.50810 0.50691 0.47725 0.47606 0.06544 D102 D86 D4 D111 D88 1 0.06426 0.06420 -0.05351 -0.05014 0.03452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.79543823D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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: 1.78103 1.21897 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02544415 RMS(Int)= 0.00031133 Iteration 2 RMS(Cart)= 0.00052288 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30120 0.00003 -0.00034 0.00009 -0.00026 3.30094 R2 3.23251 -0.00001 -0.00002 -0.00008 -0.00010 3.23241 R3 2.55175 0.00001 -0.00007 0.00001 -0.00006 2.55169 R4 2.53098 -0.00003 0.00005 -0.00004 0.00001 2.53099 R5 2.65407 -0.00002 0.00010 -0.00006 0.00004 2.65411 R6 1.84550 -0.00002 0.00006 -0.00003 0.00003 1.84553 R7 2.55034 -0.00002 0.00008 -0.00003 0.00005 2.55039 R8 2.73665 -0.00002 0.00003 -0.00005 -0.00002 2.73663 R9 2.53373 0.00003 -0.00004 0.00003 -0.00001 2.53372 R10 2.45362 0.00001 0.00003 0.00000 0.00003 2.45364 R11 2.60113 0.00002 -0.00000 0.00009 0.00009 2.60122 R12 2.49966 0.00000 0.00004 -0.00001 0.00004 2.49970 R13 2.50123 -0.00001 0.00000 -0.00001 -0.00001 2.50123 R14 2.55592 0.00002 -0.00011 0.00005 -0.00006 2.55586 R15 2.19709 0.00003 -0.00001 0.00002 0.00001 2.19710 R16 2.94770 0.00002 -0.00009 0.00004 -0.00005 2.94765 R17 2.92110 0.00000 0.00004 -0.00001 0.00003 2.92113 R18 2.89782 -0.00001 0.00013 -0.00000 0.00012 2.89794 R19 2.89055 -0.00001 0.00007 -0.00002 0.00005 2.89059 R20 2.84343 0.00000 0.00005 0.00001 0.00005 2.84348 R21 2.06801 -0.00000 -0.00001 -0.00002 -0.00003 2.06798 R22 2.06560 -0.00000 -0.00000 -0.00001 -0.00001 2.06559 R23 2.05974 -0.00001 0.00001 -0.00002 -0.00001 2.05972 R24 2.63655 -0.00001 0.00015 -0.00003 0.00012 2.63667 R25 2.63849 0.00002 -0.00011 0.00005 -0.00006 2.63843 R26 2.06170 0.00000 -0.00001 0.00001 -0.00000 2.06169 R27 2.06548 -0.00001 -0.00000 -0.00000 -0.00001 2.06548 R28 2.06552 -0.00000 -0.00002 -0.00000 -0.00002 2.06551 R29 2.61658 -0.00001 -0.00006 -0.00001 -0.00007 2.61651 R30 2.62897 -0.00001 0.00008 -0.00002 0.00006 2.62903 R31 2.04877 -0.00000 0.00001 -0.00000 0.00001 2.04878 R32 2.59452 -0.00001 0.00009 -0.00001 0.00008 2.59460 R33 2.77718 -0.00000 0.00019 0.00002 0.00022 2.77739 R34 2.62012 0.00001 0.00006 0.00001 0.00007 2.62019 R35 2.04740 0.00000 0.00001 0.00000 0.00001 2.04741 R36 2.61848 0.00001 -0.00009 0.00003 -0.00007 2.61841 R37 2.04868 0.00000 0.00000 0.00001 0.00001 2.04869 R38 2.04320 -0.00001 0.00000 -0.00001 -0.00001 2.04319 R39 2.04213 0.00000 -0.00009 -0.00002 -0.00012 2.04201 R40 2.65108 -0.00000 0.00012 0.00003 0.00015 2.65123 R41 2.65007 0.00001 0.00008 0.00003 0.00011 2.65018 R42 2.04368 -0.00000 0.00000 -0.00001 -0.00000 2.04368 R43 2.61608 0.00002 -0.00009 0.00002 -0.00007 2.61601 R44 2.05019 -0.00001 0.00001 -0.00002 -0.00001 2.05017 R45 2.61785 -0.00001 -0.00002 -0.00001 -0.00003 2.61782 R46 2.04868 -0.00000 -0.00006 -0.00003 -0.00010 2.04858 R47 2.65015 0.00000 0.00006 0.00000 0.00006 2.65021 R48 2.04981 -0.00000 0.00001 -0.00001 -0.00000 2.04981 R49 2.64787 0.00001 -0.00007 0.00001 -0.00006 2.64781 R50 2.05008 -0.00000 0.00002 -0.00002 0.00001 2.05009 R51 2.69917 -0.00001 -0.00004 -0.00003 -0.00007 2.69910 A1 1.56379 -0.00001 0.00003 -0.00002 0.00002 1.56380 A2 1.86930 -0.00000 -0.00014 0.00001 -0.00013 1.86917 A3 2.09762 0.00001 0.00004 -0.00001 0.00003 2.09765 A4 1.91095 0.00001 -0.00003 0.00004 0.00001 1.91096 A5 2.27394 -0.00002 0.00000 -0.00005 -0.00005 2.27389 A6 1.95565 -0.00001 0.00006 0.00001 0.00007 1.95572 A7 1.79355 -0.00001 -0.00001 -0.00006 -0.00007 1.79348 A8 1.79153 -0.00002 0.00004 -0.00007 -0.00002 1.79151 A9 1.87371 0.00001 -0.00010 0.00004 -0.00006 1.87365 A10 1.90500 -0.00001 -0.00000 -0.00001 -0.00002 1.90498 A11 1.93159 -0.00000 -0.00001 0.00004 0.00003 1.93162 A12 1.91963 -0.00001 0.00009 -0.00008 0.00001 1.91964 A13 1.90866 -0.00001 0.00010 -0.00001 0.00009 1.90875 A14 1.92462 0.00001 -0.00008 0.00003 -0.00005 1.92457 A15 1.94163 0.00002 -0.00004 0.00006 0.00002 1.94165 A16 1.96974 -0.00000 0.00016 0.00005 0.00021 1.96995 A17 1.85547 -0.00001 0.00005 -0.00012 -0.00007 1.85540 A18 1.92042 -0.00002 0.00014 -0.00003 0.00012 1.92054 A19 1.90033 0.00000 -0.00005 0.00002 -0.00003 1.90030 A20 1.87270 0.00001 -0.00029 0.00003 -0.00026 1.87243 A21 1.94441 -0.00002 0.00016 -0.00009 0.00007 1.94448 A22 1.89320 0.00001 0.00001 0.00003 0.00004 1.89323 A23 1.87756 0.00000 -0.00010 0.00002 -0.00007 1.87748 A24 1.89636 -0.00001 0.00002 -0.00004 -0.00001 1.89635 A25 1.94565 0.00001 -0.00010 0.00005 -0.00005 1.94560 A26 1.90573 -0.00000 0.00000 0.00003 0.00003 1.90577 A27 2.14679 0.00002 -0.00015 0.00004 -0.00010 2.14669 A28 2.10646 -0.00001 0.00007 -0.00001 0.00006 2.10653 A29 2.02993 -0.00001 0.00008 -0.00004 0.00004 2.02997 A30 1.92520 0.00000 0.00000 0.00005 0.00005 1.92526 A31 1.93063 0.00000 -0.00013 0.00000 -0.00013 1.93050 A32 1.92010 -0.00001 0.00003 -0.00004 -0.00000 1.92010 A33 1.89954 -0.00000 -0.00002 -0.00001 -0.00003 1.89951 A34 1.89646 0.00000 0.00009 0.00000 0.00009 1.89656 A35 1.89116 0.00000 0.00003 -0.00000 0.00002 1.89119 A36 1.98258 -0.00000 0.00003 -0.00001 0.00002 1.98260 A37 2.10891 0.00002 -0.00029 -0.00007 -0.00035 2.10856 A38 2.19139 -0.00002 0.00026 0.00009 0.00035 2.19174 A39 2.08248 -0.00001 0.00006 -0.00002 0.00003 2.08252 A40 2.04282 -0.00000 0.00004 -0.00002 0.00003 2.04285 A41 2.15788 0.00001 -0.00010 0.00004 -0.00006 2.15782 A42 2.13396 0.00000 -0.00001 0.00001 0.00000 2.13396 A43 2.05647 0.00000 -0.00006 0.00002 -0.00004 2.05644 A44 2.09272 -0.00001 0.00007 -0.00004 0.00004 2.09276 A45 2.00055 0.00001 -0.00016 -0.00006 -0.00022 2.00033 A46 2.07714 0.00002 -0.00004 0.00011 0.00006 2.07720 A47 2.20549 -0.00002 0.00020 -0.00004 0.00015 2.20565 A48 2.04861 0.00000 0.00001 0.00000 0.00001 2.04863 A49 2.11045 0.00001 0.00001 0.00003 0.00005 2.11050 A50 2.12412 -0.00001 -0.00003 -0.00004 -0.00006 2.12406 A51 2.06650 0.00000 -0.00005 0.00001 -0.00003 2.06647 A52 2.12153 0.00000 0.00001 0.00000 0.00002 2.12155 A53 2.09515 -0.00000 0.00003 -0.00002 0.00002 2.09517 A54 1.92681 0.00001 0.00001 0.00001 0.00002 1.92683 A55 2.14404 -0.00002 0.00015 -0.00008 0.00006 2.14410 A56 2.21231 0.00001 -0.00015 0.00007 -0.00008 2.21223 A57 1.92218 0.00001 0.00003 0.00008 0.00011 1.92229 A58 2.10655 -0.00001 -0.00036 -0.00022 -0.00058 2.10596 A59 2.25446 -0.00000 0.00034 0.00014 0.00047 2.25492 A60 2.06893 0.00000 -0.00009 0.00002 -0.00007 2.06886 A61 2.08478 0.00000 0.00002 0.00001 0.00003 2.08481 A62 2.12948 -0.00001 0.00007 -0.00003 0.00004 2.12952 A63 2.12530 -0.00002 0.00032 -0.00003 0.00029 2.12559 A64 2.08525 0.00001 -0.00009 0.00009 0.00000 2.08525 A65 2.07263 0.00001 -0.00023 -0.00007 -0.00029 2.07234 A66 2.00190 0.00002 -0.00001 0.00008 0.00007 2.00196 A67 2.12300 -0.00001 -0.00004 -0.00005 -0.00009 2.12291 A68 2.15827 -0.00001 0.00005 -0.00002 0.00003 2.15830 A69 2.10948 -0.00000 0.00007 0.00003 0.00009 2.10958 A70 2.10197 -0.00001 0.00051 0.00011 0.00062 2.10259 A71 2.07172 0.00001 -0.00057 -0.00013 -0.00070 2.07102 A72 2.11030 -0.00000 0.00013 0.00006 0.00019 2.11050 A73 2.07353 0.00000 -0.00005 0.00001 -0.00004 2.07350 A74 2.09935 0.00000 -0.00008 -0.00007 -0.00015 2.09919 A75 2.09105 -0.00001 0.00012 -0.00000 0.00012 2.09117 A76 2.09884 0.00001 -0.00010 -0.00003 -0.00013 2.09871 A77 2.09329 0.00001 -0.00002 0.00003 0.00001 2.09331 A78 2.09019 -0.00001 0.00006 -0.00002 0.00004 2.09023 A79 2.10004 0.00000 -0.00013 -0.00001 -0.00015 2.09990 A80 2.09295 0.00000 0.00007 0.00004 0.00011 2.09306 A81 2.09271 0.00001 -0.00015 0.00000 -0.00015 2.09256 A82 2.09463 -0.00001 0.00008 -0.00002 0.00006 2.09469 A83 2.09585 0.00000 0.00008 0.00001 0.00009 2.09594 A84 3.14136 0.00001 0.00011 0.00009 0.00020 3.14156 A85 3.14140 0.00000 0.00012 0.00006 0.00018 3.14158 D1 0.00679 0.00000 0.00028 -0.00013 0.00014 0.00693 D2 3.12358 0.00000 0.00050 0.00024 0.00075 3.12433 D3 -0.00398 -0.00000 0.00017 0.00034 0.00051 -0.00348 D4 3.13741 0.00000 0.00334 0.00161 0.00494 -3.14083 D5 -2.80973 -0.00000 -0.00077 0.00030 -0.00046 -2.81020 D6 -0.72961 -0.00001 -0.00072 0.00022 -0.00050 -0.73010 D7 1.39160 0.00000 -0.00083 0.00027 -0.00055 1.39104 D8 3.10571 0.00000 -0.00037 0.00041 0.00004 3.10575 D9 -0.00007 0.00001 -0.00065 0.00082 0.00017 0.00010 D10 -0.98483 0.00001 0.00032 0.00009 0.00041 -0.98442 D11 1.10169 -0.00000 0.00045 0.00000 0.00046 1.10214 D12 -3.12215 0.00000 0.00041 0.00007 0.00048 -3.12167 D13 2.11250 0.00000 0.00067 -0.00042 0.00025 2.11275 D14 -2.08417 -0.00001 0.00080 -0.00051 0.00029 -2.08387 D15 -0.02482 -0.00000 0.00076 -0.00044 0.00032 -0.02450 D16 -0.00507 -0.00001 0.00051 -0.00065 -0.00014 -0.00521 D17 -3.13943 -0.00000 0.00040 -0.00032 0.00008 -3.13934 D18 -3.10608 -0.00000 0.00019 -0.00018 0.00001 -3.10607 D19 0.04275 0.00000 0.00008 0.00015 0.00023 0.04298 D20 -0.00754 -0.00000 -0.00064 -0.00011 -0.00076 -0.00829 D21 -3.12296 -0.00000 -0.00088 -0.00051 -0.00138 -3.12434 D22 0.00444 0.00000 0.00079 0.00039 0.00118 0.00562 D23 -3.13603 0.00000 -0.00091 -0.00048 -0.00140 -3.13743 D24 0.00524 -0.00000 0.00060 -0.00076 -0.00016 0.00508 D25 -3.14118 -0.00000 0.00014 -0.00017 -0.00003 -3.14122 D26 0.00767 0.00001 -0.00013 0.00017 0.00004 0.00771 D27 -3.14151 -0.00000 -0.00001 -0.00018 -0.00019 3.14148 D28 -0.00817 -0.00000 -0.00031 0.00039 0.00008 -0.00810 D29 3.13836 -0.00000 0.00016 -0.00021 -0.00005 3.13831 D30 -0.92317 0.00000 0.00120 -0.00035 0.00085 -0.92232 D31 1.24534 -0.00001 0.00148 -0.00031 0.00117 1.24651 D32 -2.98955 -0.00000 0.00125 -0.00033 0.00092 -2.98863 D33 -2.99388 0.00001 0.00121 -0.00031 0.00089 -2.99299 D34 -0.82537 -0.00000 0.00149 -0.00027 0.00122 -0.82415 D35 1.22292 0.00000 0.00126 -0.00029 0.00097 1.22389 D36 1.17333 0.00000 0.00118 -0.00029 0.00090 1.17423 D37 -2.94135 -0.00001 0.00147 -0.00024 0.00122 -2.94012 D38 -0.89305 -0.00000 0.00123 -0.00026 0.00097 -0.89208 D39 1.16619 0.00000 -0.00007 0.00014 0.00007 1.16626 D40 -0.91845 0.00000 -0.00019 0.00018 -0.00001 -0.91845 D41 -3.01937 -0.00000 -0.00015 0.00014 -0.00001 -3.01938 D42 -3.06562 0.00000 -0.00014 0.00013 -0.00001 -3.06562 D43 1.13293 0.00000 -0.00026 0.00018 -0.00008 1.13285 D44 -0.96799 0.00000 -0.00022 0.00013 -0.00009 -0.96808 D45 -0.95923 -0.00000 -0.00000 0.00008 0.00008 -0.95915 D46 -3.04387 -0.00000 -0.00013 0.00013 0.00000 -3.04387 D47 1.13840 -0.00000 -0.00009 0.00008 -0.00000 1.13839 D48 -3.09553 0.00000 0.00002 0.00001 0.00003 -3.09550 D49 0.04997 0.00000 -0.00030 0.00001 -0.00029 0.04967 D50 1.12701 -0.00000 0.00009 -0.00005 0.00003 1.12704 D51 -2.01068 -0.00000 -0.00023 -0.00006 -0.00029 -2.01097 D52 -0.98594 0.00000 -0.00004 0.00003 -0.00000 -0.98594 D53 2.15956 0.00000 -0.00036 0.00003 -0.00033 2.15923 D54 1.12673 0.00000 0.00092 0.00027 0.00119 1.12792 D55 -0.97578 -0.00000 0.00103 0.00025 0.00128 -0.97450 D56 -3.06455 0.00000 0.00106 0.00028 0.00133 -3.06321 D57 -1.06942 0.00000 0.00063 0.00019 0.00082 -1.06860 D58 3.11126 0.00000 0.00074 0.00017 0.00091 3.11217 D59 1.02249 0.00000 0.00077 0.00020 0.00097 1.02346 D60 -3.11728 -0.00000 0.00093 0.00016 0.00109 -3.11619 D61 1.06340 -0.00000 0.00104 0.00014 0.00118 1.06458 D62 -1.02537 -0.00000 0.00107 0.00017 0.00124 -1.02413 D63 1.92323 -0.00001 0.00070 -0.00016 0.00053 1.92376 D64 -1.24629 -0.00001 0.00095 0.00026 0.00121 -1.24509 D65 -2.17986 0.00000 0.00087 -0.00008 0.00080 -2.17906 D66 0.93381 0.00000 0.00113 0.00035 0.00147 0.93528 D67 -0.11489 0.00000 0.00073 -0.00006 0.00067 -0.11422 D68 2.99878 0.00000 0.00098 0.00036 0.00134 3.00012 D69 -0.00180 0.00000 -0.00038 0.00001 -0.00038 -0.00217 D70 3.14066 0.00000 -0.00037 -0.00001 -0.00038 3.14028 D71 3.13605 -0.00000 -0.00008 0.00001 -0.00006 3.13599 D72 -0.00468 0.00000 -0.00006 -0.00000 -0.00007 -0.00475 D73 -3.14145 -0.00000 0.00033 0.00002 0.00035 -3.14110 D74 0.00848 -0.00000 0.00032 -0.00000 0.00032 0.00880 D75 0.00380 0.00000 0.00003 0.00002 0.00005 0.00385 D76 -3.12946 0.00000 0.00002 -0.00001 0.00002 -3.12945 D77 -3.13863 0.00000 0.00004 -0.00002 0.00002 -3.13861 D78 0.00296 0.00000 -0.00001 0.00001 0.00000 0.00296 D79 0.00212 -0.00000 0.00002 -0.00000 0.00002 0.00214 D80 -3.13947 -0.00000 -0.00002 0.00002 0.00000 -3.13947 D81 -0.00049 -0.00000 0.00004 -0.00002 0.00001 -0.00047 D82 -3.14084 0.00000 -0.00001 -0.00000 -0.00002 -3.14086 D83 3.13260 -0.00000 0.00004 0.00000 0.00005 3.13265 D84 -0.00775 0.00000 -0.00000 0.00002 0.00002 -0.00773 D85 0.00074 -0.00000 -0.00057 -0.00048 -0.00105 -0.00031 D86 -3.14064 -0.00000 -0.00408 -0.00189 -0.00598 3.13657 D87 3.14111 -0.00000 0.00128 0.00047 0.00175 -3.14033 D88 -0.00026 -0.00000 -0.00223 -0.00095 -0.00318 -0.00344 D89 -3.08875 -0.00000 -0.03050 -0.01399 -0.04448 -3.13323 D90 0.05335 -0.00000 -0.03039 -0.01400 -0.04439 0.00895 D91 0.05411 -0.00000 -0.03242 -0.01497 -0.04739 0.00672 D92 -3.08698 -0.00000 -0.03231 -0.01499 -0.04730 -3.13428 D93 -3.14148 -0.00000 0.00002 0.00000 0.00003 -3.14145 D94 0.00153 0.00000 0.00005 0.00000 0.00005 0.00159 D95 0.00012 -0.00000 0.00007 -0.00003 0.00004 0.00016 D96 -3.14005 -0.00000 0.00009 -0.00003 0.00007 -3.13999 D97 3.14071 0.00000 -0.00005 0.00001 -0.00004 3.14067 D98 -0.00231 0.00000 -0.00008 0.00001 -0.00007 -0.00238 D99 -0.00211 0.00000 -0.00000 -0.00001 -0.00001 -0.00212 D100 3.13806 -0.00000 -0.00003 -0.00001 -0.00004 3.13802 D101 -3.13907 -0.00000 -0.00168 -0.00088 -0.00256 3.14155 D102 0.00648 -0.00000 -0.00399 -0.00205 -0.00604 0.00044 D103 0.00202 -0.00000 -0.00179 -0.00086 -0.00265 -0.00063 D104 -3.13561 -0.00000 -0.00409 -0.00204 -0.00613 3.14145 D105 3.13958 0.00000 0.00136 0.00077 0.00213 -3.14147 D106 -0.00054 0.00000 0.00101 0.00056 0.00157 0.00102 D107 -0.00153 0.00000 0.00147 0.00075 0.00222 0.00069 D108 3.14153 0.00000 0.00111 0.00054 0.00165 -3.14000 D109 -0.00113 -0.00000 0.00090 0.00037 0.00127 0.00014 D110 -3.14086 -0.00000 -0.00026 -0.00014 -0.00039 -3.14125 D111 3.13657 0.00000 0.00317 0.00153 0.00469 3.14127 D112 -0.00316 0.00000 0.00201 0.00102 0.00303 -0.00013 D113 0.00015 -0.00000 -0.00027 -0.00016 -0.00042 -0.00028 D114 -3.14065 -0.00000 -0.00063 -0.00035 -0.00098 3.14155 D115 3.14025 0.00000 0.00010 0.00006 0.00015 3.14040 D116 -0.00055 -0.00000 -0.00026 -0.00014 -0.00041 -0.00096 D117 -0.00029 0.00000 0.00034 0.00024 0.00058 0.00028 D118 -3.14130 0.00000 -0.00025 -0.00001 -0.00026 -3.14157 D119 3.13944 0.00000 0.00149 0.00075 0.00224 -3.14151 D120 -0.00157 0.00000 0.00090 0.00050 0.00140 -0.00017 D121 0.00078 -0.00000 -0.00065 -0.00035 -0.00100 -0.00022 D122 -3.14139 -0.00000 -0.00006 -0.00009 -0.00016 -3.14155 D123 3.14158 -0.00000 -0.00029 -0.00015 -0.00044 3.14114 D124 -0.00059 -0.00000 0.00030 0.00010 0.00040 -0.00019 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.171340 0.000006 NO RMS Displacement 0.025507 0.000004 NO Predicted change in Energy=-4.325220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750202 -1.717405 2.556540 2 9 0 -3.562477 -1.134987 1.729293 3 9 0 -7.002133 -1.084802 -1.436992 4 8 0 -0.864998 0.292264 -1.253353 5 7 0 -2.129591 2.030675 0.740512 6 7 0 1.549590 -1.021409 0.226445 7 7 0 -1.827724 2.737722 -0.368722 8 7 0 -3.505067 3.731987 0.759286 9 7 0 8.654562 0.926087 -1.673468 10 6 0 -1.554303 -0.209728 -0.137350 11 6 0 -0.885252 -1.563849 0.252258 12 6 0 -1.430128 0.796088 1.029865 13 6 0 -3.030374 -0.450822 -0.476146 14 6 0 -0.804221 -2.507885 -0.948581 15 6 0 0.478748 -1.387891 0.862732 16 6 0 -3.962119 -0.897177 0.461608 17 6 0 -3.509909 -0.231567 -1.768948 18 6 0 2.649665 -0.970743 1.052299 19 6 0 -5.297717 -1.117717 0.170661 20 6 0 -4.842064 -0.439122 -2.112139 21 6 0 -3.131122 2.633961 1.396783 22 6 0 2.401440 -1.317933 2.357283 23 6 0 -5.714777 -0.879157 -1.129976 24 6 0 3.945850 -0.567141 0.489157 25 6 0 -2.682424 3.745826 -0.314183 26 6 0 5.106145 -0.505161 1.275414 27 6 0 4.033688 -0.232636 -0.869943 28 6 0 6.317412 -0.122485 0.725170 29 6 0 5.240128 0.151670 -1.431942 30 6 0 6.391522 0.208878 -0.635533 31 6 0 7.639049 0.604246 -1.207727 32 1 0 -1.527015 -2.015417 1.015000 33 1 0 -0.372338 1.025001 1.183053 34 1 0 -1.846173 0.390524 1.952053 35 1 0 -0.148026 -2.091274 -1.714171 36 1 0 -1.795400 -2.665914 -1.381304 37 1 0 -0.406402 -3.476905 -0.636443 38 1 0 -1.065025 1.246554 -1.308956 39 1 0 -2.804221 0.104580 -2.520232 40 1 0 -5.984224 -1.463164 0.934355 41 1 0 -5.201922 -0.265825 -3.120003 42 1 0 -3.543217 2.249490 2.319481 43 1 0 3.084298 -1.363738 3.193510 44 1 0 -2.703268 4.513622 -1.075517 45 1 0 5.070276 -0.757740 2.329898 46 1 0 3.137494 -0.278711 -1.478142 47 1 0 7.208320 -0.078359 1.342370 48 1 0 5.296839 0.408305 -2.484483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429757 0.000000 3 F 8.743408 4.675373 0.000000 4 O 4.600318 4.267272 6.292413 0.000000 5 N 5.063524 3.612793 6.179757 2.932024 0.000000 6 N 2.559839 5.329604 8.712234 3.121822 4.807895 7 N 5.920390 4.733806 6.521304 2.773027 1.349607 8 N 7.143760 4.963028 6.344649 4.780415 2.187864 9 N 9.346652 12.848457 15.787074 9.549882 11.106095 10 C 3.852386 2.893652 5.668657 1.404493 2.474066 11 C 2.829841 3.087570 6.363906 2.390069 3.835020 12 C 3.660905 2.960603 6.377333 2.405471 1.448164 13 C 5.009409 2.369637 4.135218 2.417660 2.906802 14 C 3.914967 4.082137 6.377917 2.817342 5.020774 15 C 1.746784 4.140819 7.832252 3.017679 4.301739 16 C 5.221828 1.350294 3.589090 3.734704 3.465294 17 C 6.250288 3.613395 3.610240 2.745139 3.649713 18 C 2.535390 6.251081 9.968289 4.389086 5.652169 19 C 6.529117 2.332529 2.343217 4.864654 4.502680 20 C 7.396216 4.108306 2.353429 4.133944 4.647045 21 C 5.945090 3.808096 6.069943 4.200247 1.340787 22 C 1.710517 5.999679 10.142883 5.128259 5.861516 23 C 7.489260 3.587934 1.339341 4.990771 4.981908 24 C 3.976097 7.631210 11.128179 5.188370 6.612323 25 C 7.061931 5.364012 6.576895 4.013997 2.088001 26 C 4.699474 8.703315 12.421897 6.533383 7.685861 27 C 4.972585 8.079108 11.083189 4.941624 6.760336 28 C 6.073838 9.982266 13.528166 7.461473 8.717120 29 C 6.289743 9.441120 12.304546 6.109355 7.909675 30 C 6.761981 10.318938 13.479835 7.283251 8.821667 31 C 8.186329 11.710047 14.740070 8.509891 10.062637 32 H 2.766021 2.329909 6.070851 3.302890 4.099915 33 H 3.266092 3.891133 7.434386 2.591465 2.072477 34 H 3.398520 2.307055 6.343984 3.353652 2.058702 35 H 4.380133 4.942713 6.933153 2.531334 5.190619 36 H 4.783971 3.891287 5.441791 3.103681 5.164469 37 H 3.824750 4.587166 7.061636 3.846755 5.932859 38 H 5.198284 4.597822 6.379724 0.976612 2.438948 39 H 6.459657 4.491096 4.495610 2.323961 3.846741 40 H 6.931711 2.569919 2.608176 5.837299 5.206024 41 H 8.352126 5.192196 2.596923 4.754446 5.442123 42 H 5.850291 3.435605 6.098582 4.875319 2.130579 43 H 2.445162 6.809984 11.102047 6.173643 6.687592 44 H 7.996498 6.364902 7.067762 4.607681 3.129231 45 H 4.431180 8.661840 12.650672 7.012109 7.882860 46 H 4.903842 7.477330 10.171702 4.049257 6.164241 47 H 6.772589 10.829415 14.514640 8.488440 9.592019 48 H 7.113540 9.931019 12.433476 6.284695 8.257392 6 7 8 9 10 6 N 0.000000 7 N 5.088373 0.000000 8 N 6.959041 2.252652 0.000000 9 N 7.608090 10.717401 12.714084 0.000000 10 C 3.228828 2.969134 4.488491 10.386080 0.000000 11 C 2.494667 4.447178 5.930126 10.045707 1.559830 12 C 3.581550 2.425710 3.605286 10.441545 1.545793 13 C 4.668541 3.409505 4.387199 11.826546 1.533523 14 C 3.021709 5.375890 7.010520 10.088914 2.549950 15 C 1.298412 4.884360 6.488037 8.867397 2.553728 16 C 5.518122 4.296229 4.661187 12.925303 2.574667 17 C 5.495814 3.688775 4.701250 12.219805 2.546955 18 C 1.376506 5.984900 7.751275 6.861964 4.434835 19 C 6.848211 5.214997 5.203816 14.221252 3.864254 20 C 6.830906 4.713607 5.237442 13.572588 3.842107 21 C 6.053138 2.196957 1.323593 12.298195 3.595342 22 C 2.313881 6.462606 7.933607 7.770721 4.806165 23 C 7.391288 5.363814 5.451126 14.492487 4.329316 24 C 2.453047 6.707625 8.606488 5.392461 5.547247 25 C 6.397558 1.322785 1.352504 11.761200 4.117078 26 C 3.743786 7.829305 9.611076 4.830697 6.815039 27 C 2.827538 6.590174 8.672107 4.831228 5.635855 28 C 4.877388 8.701760 10.551740 3.509306 7.919309 29 C 4.212651 7.600831 9.700442 3.509475 6.926101 30 C 5.069608 8.603618 10.597183 2.590954 7.972425 31 C 6.463831 9.740402 11.740665 1.162653 9.291178 32 H 3.327968 4.959581 6.083644 10.933655 2.142234 33 H 2.965923 2.731221 4.161892 9.468601 2.159876 34 H 4.062325 3.300860 3.916631 11.121900 2.193421 35 H 2.791505 5.286854 7.162268 9.305464 2.829169 36 H 4.059337 5.497787 6.959758 11.053938 2.763766 37 H 3.255755 6.380707 7.969812 10.127331 3.498745 38 H 3.786466 1.920764 4.050779 9.731697 1.932049 39 H 5.269512 3.537793 4.940092 11.519357 2.709098 40 H 7.579884 6.051607 5.759033 15.059990 4.726928 41 H 7.573146 5.289240 5.823289 13.982677 4.712164 42 H 6.404394 3.226101 2.152548 12.902745 4.004941 43 H 3.357975 7.323895 8.678225 7.743294 5.826062 44 H 7.100597 2.102369 2.149496 11.925949 4.950789 45 H 4.109655 8.190434 9.806170 5.631102 7.090323 46 H 2.445129 5.914649 8.075605 5.650462 4.880107 47 H 5.844301 9.618121 11.385754 3.492249 8.887654 48 H 4.840980 7.788583 9.952007 3.492871 7.268366 11 12 13 14 15 11 C 0.000000 12 C 2.543790 0.000000 13 C 2.524075 2.526587 0.000000 14 C 1.529636 3.901570 3.067648 0.000000 15 C 1.504704 2.905426 3.870998 2.486212 0.000000 16 C 3.155217 3.098555 1.395265 3.815146 4.485866 17 C 3.570585 3.635233 1.396196 3.629790 4.916524 18 C 3.672530 4.445999 5.905024 4.277342 2.218745 19 C 4.435712 4.399901 2.450296 4.834954 5.824045 20 C 4.744655 4.799921 2.441072 4.683783 6.169364 21 C 4.896476 2.530965 3.610249 6.111774 5.430622 22 C 3.910747 4.572968 6.187472 4.756153 2.436252 23 C 5.069881 5.082281 2.795887 5.176796 6.526059 24 C 4.938531 5.572423 7.043653 5.328860 3.582456 25 C 5.634122 3.475005 4.214161 6.560413 6.142734 26 C 6.169643 6.669063 8.323092 6.624914 4.728882 27 C 5.217991 5.875442 7.078393 5.346803 4.119997 28 C 7.360675 7.807752 9.430380 7.694754 5.975799 29 C 6.580259 7.139193 8.347320 6.621255 5.505136 30 C 7.542027 8.018514 9.446308 7.697891 6.305186 31 C 8.916047 9.343104 10.746394 9.002296 7.715266 32 H 1.094326 2.813213 2.632786 2.149560 2.107145 33 H 2.798501 1.093063 3.463546 4.148696 2.578565 34 H 2.762652 1.089957 2.829548 4.230853 3.123241 35 H 2.165300 4.184540 3.540017 1.091002 2.743724 36 H 2.170586 4.234693 2.692788 1.093005 3.441045 37 H 2.163069 4.699262 4.008504 1.093018 2.719374 38 H 3.219950 2.409627 2.727133 3.780701 3.746967 39 H 3.762021 3.869044 2.130236 3.646239 4.944673 40 H 5.145378 5.084598 3.426307 5.609752 6.463806 41 H 5.629446 5.707495 3.426342 5.392743 7.027888 42 H 5.087214 2.870651 3.920488 6.388658 5.615056 43 H 4.944525 5.452179 7.189507 5.795393 3.495998 44 H 6.481036 4.457979 5.011182 7.274892 6.979247 45 H 6.358829 6.808797 8.578381 6.951342 4.861255 46 H 4.563809 5.320569 6.251097 4.559251 3.711995 47 H 8.300658 8.688216 10.405604 8.680545 6.872559 48 H 7.042541 7.599546 8.608949 6.934413 6.135484 16 17 18 19 20 16 C 0.000000 17 C 2.371267 0.000000 18 C 6.638525 6.815143 0.000000 19 C 1.384597 2.782733 7.997485 0.000000 20 C 2.758313 1.391221 8.149988 2.424724 0.000000 21 C 3.746203 4.286791 6.821295 4.502509 4.968269 22 C 6.653233 7.290406 1.373004 8.006149 8.556658 23 C 2.367546 2.385183 8.644918 1.386545 1.385605 24 C 7.914901 7.797435 1.469734 9.265425 9.165728 25 C 4.878211 4.315174 7.248757 5.543363 5.040881 26 C 9.113142 9.142176 2.510147 10.480269 10.509364 27 C 8.133115 7.596977 2.480994 9.430871 8.964634 28 C 10.312050 10.139465 3.778746 11.670869 11.518875 29 C 9.453410 8.764907 3.760553 10.734330 10.122366 30 C 10.470194 9.975819 4.271039 11.791867 11.348733 31 C 11.816432 11.194321 5.699321 13.123453 12.557260 32 H 2.736135 3.855432 4.305507 3.966984 4.822163 33 H 4.135430 4.487496 3.623892 5.465852 5.742857 34 H 2.890818 4.123210 4.782800 4.166689 5.116770 35 H 4.550515 3.842365 4.090968 5.569535 4.992192 36 H 3.349541 3.002641 5.343654 4.131795 3.843811 37 H 4.528116 4.631041 4.297935 5.490186 5.575024 38 H 4.015424 2.893768 4.928575 5.068997 4.213387 39 H 3.351956 1.084167 6.607887 3.866838 2.148245 40 H 2.152380 3.866123 8.648724 1.083445 3.410912 41 H 3.842350 2.165510 8.919217 3.400495 1.084121 42 H 3.678136 4.782469 7.094184 4.362772 5.343679 43 H 7.571854 8.330148 2.219941 8.913827 9.582904 44 H 5.764044 4.862955 7.953600 6.324247 5.493515 45 H 9.224647 9.523496 2.745357 10.596564 10.866816 46 H 7.385772 6.653928 2.668336 8.635697 8.006312 47 H 11.234986 11.161730 4.654226 12.603734 12.540955 48 H 9.803675 8.858907 4.627972 11.028288 10.181067 21 22 23 24 25 21 C 0.000000 22 C 6.866533 0.000000 23 C 5.040018 8.844573 0.000000 24 C 7.820126 2.537476 9.800340 0.000000 25 C 2.089253 7.656635 5.590272 7.948652 0.000000 26 C 8.815973 3.024312 11.091353 1.402970 9.014406 27 C 8.043004 3.775855 9.773340 1.402413 7.825803 28 C 9.865285 4.407689 12.197856 2.424402 9.850946 29 C 9.178304 4.957429 11.007439 2.425380 8.771213 30 C 10.034545 5.216211 12.165146 2.801508 9.744218 31 C 11.264981 6.620922 13.436190 4.229809 10.825930 32 H 4.933115 4.209628 4.840388 5.685619 6.024418 33 H 3.200831 3.816019 6.125159 4.654369 3.870543 34 H 2.644319 4.596222 5.106573 6.050184 4.134391 35 H 6.395681 4.865652 5.727061 4.892592 6.515741 36 H 6.131117 5.779927 4.314763 6.392608 6.560181 37 H 6.992909 4.637621 5.930490 5.354979 7.579708 38 H 3.676232 5.659883 5.115748 5.624195 3.138776 39 H 4.674146 7.274105 3.372222 7.420990 4.259127 40 H 5.014026 8.506772 2.162205 9.980352 6.292400 41 H 5.753114 9.429672 2.144621 9.838626 5.505800 42 H 1.081209 6.933029 5.138372 8.207900 3.148995 43 H 7.605345 1.080587 9.815858 2.947942 8.465615 44 H 3.135036 8.476390 6.176910 8.513115 1.081469 45 H 8.923971 2.727132 11.327084 2.165407 9.347600 46 H 7.486280 4.041317 8.879440 2.146369 7.170993 47 H 10.689420 5.066822 13.181813 3.407432 10.732911 48 H 9.541923 5.899654 11.169061 3.408695 8.917281 26 27 28 29 30 26 C 0.000000 27 C 2.413916 0.000000 28 C 1.384333 2.787815 0.000000 29 C 2.789114 1.385291 2.426692 0.000000 30 C 2.411175 2.410242 1.402428 1.401160 0.000000 31 C 3.716501 3.716598 2.451724 2.451514 1.428301 32 H 6.807900 6.136182 8.074790 7.515186 8.388980 33 H 5.688910 5.020906 6.802877 6.253053 7.051462 34 H 7.042359 6.551699 8.271188 7.856471 8.636448 35 H 6.249774 4.653384 7.185290 5.843171 7.015686 36 H 7.704436 6.337239 8.759223 7.578918 8.708979 37 H 6.547873 5.504017 7.636478 6.758896 7.732838 38 H 6.915982 5.327063 7.778966 6.400691 7.558463 39 H 8.795033 7.042312 9.684440 8.117767 9.387474 40 H 11.136892 10.253206 12.376244 11.584175 12.586475 41 H 11.208622 9.505807 12.144997 10.585852 11.866166 42 H 9.137266 8.587366 10.266455 9.778608 10.563865 43 H 2.916181 4.323468 4.252815 5.323427 5.298342 44 H 9.576116 8.243531 10.300904 9.069245 10.071724 45 H 1.084905 3.404296 2.129331 3.873928 3.387303 46 H 3.392483 1.084063 3.871805 2.146726 3.396533 47 H 2.146109 3.872521 1.084712 3.409326 2.159112 48 H 3.873966 2.147812 3.409571 1.084859 2.157943 31 32 33 34 35 31 C 0.000000 32 H 9.788763 0.000000 33 H 8.371092 3.256634 0.000000 34 H 9.999967 2.601630 1.779358 0.000000 35 H 8.255958 3.058716 4.260914 4.741753 0.000000 36 H 9.986637 2.497489 4.714222 4.522794 1.776191 37 H 9.039439 2.473658 4.855809 4.871371 1.774326 38 H 8.728328 4.031707 2.595960 3.460803 3.485137 39 H 10.537278 4.315496 4.524992 4.582679 3.539333 40 H 13.944758 4.492015 6.143784 4.647077 6.439753 41 H 13.011701 5.802091 6.596014 6.116992 5.554322 42 H 11.840232 4.894504 3.584037 2.543760 6.829342 43 H 6.632466 5.141478 4.657934 5.378494 5.921365 44 H 11.057316 6.955730 4.764960 5.186591 7.110681 45 H 4.579126 6.843607 5.840844 7.021293 6.735242 46 H 4.595295 5.566826 4.593532 6.086958 3.759752 47 H 2.674785 8.953516 7.662190 9.087102 8.216452 48 H 2.674780 8.042748 6.780169 8.408673 6.040515 36 37 38 39 40 36 H 0.000000 37 H 1.772524 0.000000 38 H 3.980715 4.816339 0.000000 39 H 3.160777 4.703746 2.407509 0.000000 40 H 4.935091 6.134709 6.047606 4.950193 0.000000 41 H 4.515295 6.283002 4.762468 2.499179 4.299237 42 H 6.396239 7.167196 4.506981 5.345052 4.654126 43 H 6.814400 5.596338 6.656028 8.335314 9.346216 44 H 7.243167 8.325677 3.662249 4.640803 7.108180 45 H 8.034405 6.796105 7.409478 9.288437 11.164548 46 H 5.481019 4.847278 4.473949 6.044571 9.509406 47 H 9.756066 8.570286 8.788240 10.733319 13.271299 48 H 7.808181 7.144023 6.523637 8.106831 11.935377 41 42 43 44 45 41 H 0.000000 42 H 6.218207 0.000000 43 H 10.475080 7.598902 0.000000 44 H 5.767695 4.166271 9.287835 0.000000 45 H 11.638791 9.123366 2.248815 9.990600 0.000000 46 H 8.499514 8.089848 4.796296 7.565914 4.297242 47 H 13.189467 11.043966 4.699625 11.188032 2.451123 48 H 10.539560 10.228129 6.346265 9.101677 4.958755 46 47 48 46 H 0.000000 47 H 4.956517 0.000000 48 H 2.479412 4.305276 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758542 0.0623934 0.0596544 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5036788925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000099 -0.001241 0.000394 Rot= 1.000000 -0.000867 -0.000082 0.000134 Ang= -0.10 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= 41604528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2220. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2523 2097. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2220. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2536 2087. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091525 A.U. after 9 cycles NFock= 9 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 0.000029199 -0.000011727 0.000067609 2 9 0.000012768 -0.000007836 0.000020004 3 9 0.000035480 0.000006901 0.000003429 4 8 -0.000038341 0.000034194 0.000038235 5 7 0.000047976 -0.000019187 -0.000050812 6 7 -0.000037083 -0.000016894 -0.000048681 7 7 -0.000017394 0.000003637 0.000045007 8 7 -0.000021238 0.000014791 0.000039226 9 7 0.000022223 0.000008498 -0.000008769 10 6 -0.000018067 0.000046149 -0.000060241 11 6 0.000011972 -0.000037745 -0.000006720 12 6 -0.000017241 -0.000009019 0.000039498 13 6 0.000032195 -0.000013935 0.000102372 14 6 -0.000000636 0.000026919 0.000019099 15 6 -0.000017953 0.000013516 -0.000060895 16 6 0.000012157 0.000023566 -0.000081372 17 6 -0.000021956 -0.000003579 -0.000027094 18 6 0.000024854 0.000001259 0.000025035 19 6 0.000003873 -0.000005369 -0.000000193 20 6 0.000052659 0.000018325 -0.000009498 21 6 -0.000032221 0.000021350 0.000015509 22 6 0.000014209 0.000013021 -0.000025104 23 6 -0.000072927 -0.000022259 0.000019936 24 6 0.000002706 0.000009422 -0.000003514 25 6 0.000027142 -0.000022440 -0.000045111 26 6 -0.000031940 -0.000030953 0.000027963 27 6 -0.000003711 -0.000014425 0.000045915 28 6 0.000059673 0.000027724 -0.000047455 29 6 -0.000011731 0.000010079 -0.000039443 30 6 -0.000014486 -0.000012453 0.000043407 31 6 -0.000018972 -0.000006544 0.000008492 32 1 -0.000020572 0.000001658 -0.000005679 33 1 0.000000698 -0.000006882 -0.000009474 34 1 0.000007914 0.000003359 0.000000162 35 1 0.000003352 -0.000000454 -0.000006033 36 1 0.000002580 -0.000004426 -0.000005502 37 1 0.000006217 -0.000000263 -0.000003089 38 1 0.000009879 -0.000030732 -0.000003506 39 1 -0.000009043 0.000004466 -0.000006242 40 1 -0.000002782 0.000001084 -0.000006676 41 1 -0.000001158 0.000002674 0.000001831 42 1 0.000012430 -0.000023138 -0.000001710 43 1 0.000043283 0.000017361 0.000001058 44 1 -0.000001855 0.000003588 0.000008513 45 1 -0.000078319 -0.000025493 -0.000003480 46 1 0.000009181 0.000009357 -0.000009912 47 1 -0.000000961 0.000002142 -0.000009027 48 1 0.000005969 0.000000716 0.000012933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102372 RMS 0.000027220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164715 RMS 0.000025362 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 4.89D-07 DEPred=-4.33D-07 R=-1.13D+00 Trust test=-1.13D+00 RLast= 9.32D-02 DXMaxT set to 1.26D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00007 0.00037 0.00368 0.00487 0.00605 Eigenvalues --- 0.00832 0.01006 0.01293 0.01396 0.01511 Eigenvalues --- 0.01739 0.01805 0.01900 0.02001 0.02063 Eigenvalues --- 0.02077 0.02135 0.02141 0.02176 0.02179 Eigenvalues --- 0.02180 0.02187 0.02204 0.02214 0.02216 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02409 0.02499 0.02516 0.02849 0.03890 Eigenvalues --- 0.04346 0.04815 0.04959 0.05473 0.05527 Eigenvalues --- 0.05686 0.05747 0.05864 0.06056 0.06671 Eigenvalues --- 0.06799 0.08114 0.08880 0.09413 0.12720 Eigenvalues --- 0.14797 0.15817 0.15933 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16058 0.16265 0.16383 0.16808 0.17214 Eigenvalues --- 0.17969 0.18996 0.20941 0.21992 0.22299 Eigenvalues --- 0.22726 0.23070 0.23468 0.23836 0.24072 Eigenvalues --- 0.24201 0.24831 0.24940 0.24997 0.25017 Eigenvalues --- 0.25265 0.25483 0.25971 0.26227 0.26522 Eigenvalues --- 0.27645 0.28111 0.29198 0.29925 0.31822 Eigenvalues --- 0.32280 0.33851 0.33997 0.34404 0.34461 Eigenvalues --- 0.34529 0.34685 0.34823 0.35080 0.35296 Eigenvalues --- 0.35392 0.35407 0.35444 0.35495 0.35508 Eigenvalues --- 0.35592 0.35674 0.35861 0.36017 0.36626 Eigenvalues --- 0.37635 0.41013 0.41739 0.42448 0.42914 Eigenvalues --- 0.43281 0.44348 0.44941 0.45475 0.46227 Eigenvalues --- 0.46722 0.47107 0.47478 0.47672 0.47852 Eigenvalues --- 0.48277 0.48724 0.49060 0.51673 0.53238 Eigenvalues --- 0.53818 0.55349 0.57029 0.61274 0.62898 Eigenvalues --- 0.65704 0.68789 1.27931 Eigenvalue 1 is 7.09D-05 Eigenvector: D14 D15 D13 D11 D12 1 -0.41708 -0.41685 -0.40150 -0.20778 -0.20756 D19 D10 D65 D67 D5 1 0.19413 -0.19221 0.16275 0.16214 0.15866 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-2.76359750D-06. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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=T Rises=F RFO-DIIS coefs: 0.19353 2.14204 -0.99790 -0.33767 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01210672 RMS(Int)= 0.00007010 Iteration 2 RMS(Cart)= 0.00011696 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30094 0.00008 0.00006 0.00011 0.00017 3.30111 R2 3.23241 -0.00001 0.00006 0.00001 0.00007 3.23248 R3 2.55169 0.00002 0.00001 0.00003 0.00004 2.55173 R4 2.53099 -0.00004 0.00001 -0.00006 -0.00006 2.53093 R5 2.65411 -0.00004 0.00001 -0.00005 -0.00004 2.65406 R6 1.84553 -0.00003 -0.00001 -0.00002 -0.00003 1.84550 R7 2.55039 -0.00003 -0.00000 -0.00003 -0.00003 2.55036 R8 2.73663 -0.00002 0.00000 -0.00005 -0.00004 2.73659 R9 2.53372 0.00002 -0.00000 0.00004 0.00004 2.53376 R10 2.45364 0.00001 0.00000 -0.00001 -0.00001 2.45364 R11 2.60122 0.00004 -0.00006 0.00002 -0.00004 2.60118 R12 2.49970 -0.00001 -0.00001 0.00000 -0.00001 2.49970 R13 2.50123 0.00000 0.00001 -0.00003 -0.00002 2.50121 R14 2.55586 0.00004 0.00001 0.00002 0.00004 2.55590 R15 2.19710 0.00002 -0.00001 0.00001 0.00000 2.19710 R16 2.94765 0.00002 0.00001 0.00006 0.00007 2.94772 R17 2.92113 -0.00001 -0.00000 0.00001 0.00001 2.92114 R18 2.89794 -0.00004 -0.00003 -0.00002 -0.00005 2.89788 R19 2.89059 -0.00002 -0.00001 -0.00002 -0.00002 2.89057 R20 2.84348 -0.00001 -0.00002 -0.00000 -0.00002 2.84346 R21 2.06798 0.00001 0.00001 -0.00000 0.00001 2.06799 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05972 -0.00001 0.00000 -0.00001 -0.00001 2.05971 R24 2.63667 -0.00005 -0.00003 -0.00003 -0.00005 2.63661 R25 2.63843 0.00003 0.00001 0.00003 0.00004 2.63847 R26 2.06169 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06548 -0.00000 0.00000 -0.00001 -0.00001 2.06547 R28 2.06551 0.00000 0.00001 -0.00000 0.00000 2.06551 R29 2.61651 0.00001 0.00003 -0.00002 0.00001 2.61652 R30 2.62903 -0.00003 -0.00002 -0.00002 -0.00004 2.62899 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59460 -0.00005 -0.00003 -0.00003 -0.00006 2.59454 R33 2.77739 -0.00007 -0.00008 -0.00003 -0.00011 2.77728 R34 2.62019 -0.00001 -0.00003 0.00002 -0.00000 2.62019 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61841 0.00003 0.00002 0.00002 0.00004 2.61845 R37 2.04869 -0.00000 -0.00000 0.00001 0.00000 2.04870 R38 2.04319 -0.00000 0.00000 -0.00000 -0.00000 2.04319 R39 2.04201 0.00003 0.00005 0.00002 0.00007 2.04208 R40 2.65123 -0.00007 -0.00006 -0.00003 -0.00010 2.65113 R41 2.65018 -0.00003 -0.00004 0.00001 -0.00003 2.65014 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61601 0.00005 0.00002 0.00002 0.00005 2.61606 R44 2.05017 0.00001 0.00001 -0.00000 0.00000 2.05017 R45 2.61782 0.00001 0.00001 -0.00001 0.00000 2.61782 R46 2.04858 -0.00000 0.00005 -0.00001 0.00004 2.04862 R47 2.65021 -0.00003 -0.00002 -0.00000 -0.00002 2.65019 R48 2.04981 -0.00001 0.00000 -0.00000 0.00000 2.04981 R49 2.64781 0.00002 0.00003 0.00002 0.00005 2.64786 R50 2.05009 -0.00001 0.00000 -0.00001 -0.00000 2.05008 R51 2.69910 0.00000 0.00003 -0.00001 0.00002 2.69912 A1 1.56380 -0.00001 0.00000 -0.00002 -0.00001 1.56379 A2 1.86917 0.00001 0.00004 -0.00000 0.00004 1.86921 A3 2.09765 0.00002 -0.00003 0.00003 -0.00001 2.09764 A4 1.91096 0.00000 -0.00000 0.00001 0.00000 1.91096 A5 2.27389 -0.00002 0.00003 -0.00004 -0.00001 2.27388 A6 1.95572 -0.00004 -0.00004 -0.00002 -0.00006 1.95566 A7 1.79348 0.00001 0.00002 -0.00002 0.00000 1.79349 A8 1.79151 -0.00002 0.00002 -0.00003 -0.00001 1.79150 A9 1.87365 0.00002 0.00001 0.00004 0.00005 1.87370 A10 1.90498 -0.00000 -0.00002 -0.00002 -0.00004 1.90494 A11 1.93162 -0.00001 -0.00003 0.00002 -0.00001 1.93161 A12 1.91964 -0.00002 0.00001 -0.00006 -0.00004 1.91960 A13 1.90875 -0.00002 -0.00001 -0.00005 -0.00006 1.90869 A14 1.92457 0.00002 0.00003 0.00007 0.00010 1.92467 A15 1.94165 0.00003 -0.00001 0.00004 0.00002 1.94167 A16 1.96995 0.00000 -0.00009 -0.00004 -0.00013 1.96982 A17 1.85540 -0.00002 0.00005 -0.00009 -0.00004 1.85536 A18 1.92054 -0.00003 -0.00004 -0.00005 -0.00009 1.92044 A19 1.90030 0.00000 0.00001 0.00006 0.00007 1.90038 A20 1.87243 0.00002 0.00010 0.00008 0.00018 1.87261 A21 1.94448 -0.00002 -0.00003 -0.00005 -0.00008 1.94440 A22 1.89323 0.00001 -0.00002 0.00003 0.00001 1.89324 A23 1.87748 0.00000 0.00003 0.00002 0.00005 1.87753 A24 1.89635 -0.00001 0.00000 -0.00008 -0.00008 1.89627 A25 1.94560 0.00001 0.00003 0.00006 0.00009 1.94569 A26 1.90577 -0.00000 -0.00002 0.00003 0.00001 1.90578 A27 2.14669 0.00003 0.00004 0.00004 0.00008 2.14676 A28 2.10653 -0.00001 -0.00003 -0.00002 -0.00005 2.10648 A29 2.02997 -0.00001 -0.00001 -0.00002 -0.00003 2.02994 A30 1.92526 0.00000 -0.00003 -0.00002 -0.00005 1.92521 A31 1.93050 0.00001 0.00005 0.00002 0.00007 1.93056 A32 1.92010 -0.00000 0.00000 -0.00002 -0.00002 1.92008 A33 1.89951 -0.00000 0.00002 0.00001 0.00003 1.89954 A34 1.89656 -0.00000 -0.00003 0.00000 -0.00003 1.89653 A35 1.89119 -0.00000 -0.00001 0.00001 -0.00000 1.89118 A36 1.98260 -0.00000 -0.00000 -0.00000 -0.00000 1.98260 A37 2.10856 0.00002 0.00016 0.00006 0.00022 2.10879 A38 2.19174 -0.00002 -0.00017 -0.00006 -0.00023 2.19151 A39 2.08252 -0.00002 -0.00000 -0.00002 -0.00002 2.08249 A40 2.04285 -0.00000 -0.00001 -0.00000 -0.00001 2.04284 A41 2.15782 0.00002 0.00001 0.00003 0.00004 2.15786 A42 2.13396 0.00000 -0.00000 0.00001 0.00000 2.13396 A43 2.05644 0.00001 0.00001 -0.00001 -0.00000 2.05644 A44 2.09276 -0.00001 -0.00001 0.00000 -0.00000 2.09276 A45 2.00033 0.00005 0.00011 0.00004 0.00014 2.00048 A46 2.07720 0.00012 -0.00005 0.00011 0.00006 2.07726 A47 2.20565 -0.00016 -0.00006 -0.00014 -0.00020 2.20545 A48 2.04863 0.00000 -0.00000 0.00001 0.00001 2.04863 A49 2.11050 0.00001 -0.00002 0.00004 0.00002 2.11052 A50 2.12406 -0.00001 0.00003 -0.00005 -0.00002 2.12404 A51 2.06647 0.00001 0.00001 0.00002 0.00002 2.06649 A52 2.12155 -0.00000 -0.00001 0.00001 0.00000 2.12155 A53 2.09517 -0.00000 0.00000 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-0.00003 0.00013 D96 -3.13999 -0.00000 -0.00003 -0.00001 -0.00004 -3.14002 D97 3.14067 0.00000 0.00002 0.00002 0.00003 3.14070 D98 -0.00238 0.00000 0.00003 0.00001 0.00004 -0.00234 D99 -0.00212 0.00000 0.00001 -0.00000 0.00000 -0.00211 D100 3.13802 -0.00000 0.00002 -0.00001 0.00001 3.13803 D101 3.14155 -0.00000 0.00124 -0.00007 0.00117 -3.14046 D102 0.00044 -0.00000 0.00292 -0.00011 0.00281 0.00325 D103 -0.00063 0.00000 0.00127 0.00000 0.00127 0.00065 D104 3.14145 0.00001 0.00295 -0.00004 0.00291 -3.13883 D105 -3.14147 0.00000 -0.00104 0.00008 -0.00095 3.14076 D106 0.00102 0.00001 -0.00076 0.00007 -0.00070 0.00033 D107 0.00069 -0.00000 -0.00107 0.00002 -0.00105 -0.00036 D108 -3.14000 -0.00000 -0.00079 -0.00000 -0.00079 -3.14079 D109 0.00014 -0.00000 -0.00061 -0.00003 -0.00064 -0.00049 D110 -3.14125 -0.00000 0.00019 -0.00001 0.00017 -3.14108 D111 3.14127 -0.00001 -0.00225 0.00001 -0.00224 3.13902 D112 -0.00013 -0.00000 -0.00146 0.00003 -0.00143 -0.00156 D113 -0.00028 0.00000 0.00020 -0.00001 0.00019 -0.00009 D114 3.14155 -0.00000 0.00047 -0.00003 0.00044 -3.14119 D115 3.14040 -0.00000 -0.00008 0.00001 -0.00007 3.14033 D116 -0.00096 -0.00000 0.00020 -0.00001 0.00019 -0.00077 D117 0.00028 0.00000 -0.00028 0.00003 -0.00025 0.00004 D118 -3.14157 0.00000 0.00012 0.00005 0.00017 -3.14140 D119 -3.14151 -0.00000 -0.00107 0.00002 -0.00105 3.14062 D120 -0.00017 0.00000 -0.00068 0.00003 -0.00064 -0.00081 D121 -0.00022 -0.00000 0.00048 -0.00002 0.00047 0.00025 D122 -3.14155 -0.00000 0.00009 -0.00003 0.00006 -3.14150 D123 3.14114 0.00000 0.00021 0.00000 0.00021 3.14135 D124 -0.00019 -0.00000 -0.00019 -0.00001 -0.00020 -0.00039 Item Value Threshold Converged? Maximum Force 0.000165 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.081446 0.000006 NO RMS Displacement 0.012112 0.000004 NO Predicted change in Energy=-1.102719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750720 -1.710564 2.560872 2 9 0 -3.563626 -1.131759 1.730585 3 9 0 -7.000613 -1.089200 -1.438724 4 8 0 -0.864224 0.290458 -1.252718 5 7 0 -2.130579 2.032009 0.737199 6 7 0 1.549676 -1.021337 0.228537 7 7 0 -1.828015 2.737312 -0.372935 8 7 0 -3.507125 3.732509 0.751648 9 7 0 8.653490 0.927058 -1.674864 10 6 0 -1.554174 -0.209717 -0.136326 11 6 0 -0.885145 -1.563055 0.256181 12 6 0 -1.430920 0.798183 1.029197 13 6 0 -3.029918 -0.451768 -0.475734 14 6 0 -0.803977 -2.509611 -0.942649 15 6 0 0.478883 -1.385649 0.866146 16 6 0 -3.962292 -0.896607 0.462071 17 6 0 -3.508461 -0.235241 -1.769387 18 6 0 2.650044 -0.969279 1.053882 19 6 0 -5.297562 -1.118248 0.170447 20 6 0 -4.840230 -0.443973 -2.113285 21 6 0 -3.133221 2.635777 1.391371 22 6 0 2.402104 -1.312364 2.359973 23 6 0 -5.713634 -0.882435 -1.131006 24 6 0 3.946093 -0.567077 0.489581 25 6 0 -2.683337 3.745020 -0.320982 26 6 0 5.111390 -0.528178 1.269808 27 6 0 4.028622 -0.210525 -0.864218 28 6 0 6.322365 -0.145095 0.719142 29 6 0 5.234741 0.174168 -1.426644 30 6 0 6.391045 0.209218 -0.636042 31 6 0 7.638254 0.604907 -1.208731 32 1 0 -1.526969 -2.012962 1.019860 33 1 0 -0.373264 1.027667 1.182449 34 1 0 -1.847279 0.394177 1.951921 35 1 0 -0.148021 -2.094373 -1.709193 36 1 0 -1.795142 -2.668972 -1.374906 37 1 0 -0.405717 -3.477801 -0.628501 38 1 0 -1.064364 1.244598 -1.310144 39 1 0 -2.802270 0.099689 -2.520742 40 1 0 -5.984589 -1.462439 0.934239 41 1 0 -5.199308 -0.272806 -3.121792 42 1 0 -3.546045 2.252549 2.314260 43 1 0 3.085055 -1.353962 3.196391 44 1 0 -2.703829 4.511525 -1.083624 45 1 0 5.079604 -0.800840 2.319410 46 1 0 3.128584 -0.239527 -1.467811 47 1 0 7.217314 -0.119039 1.331505 48 1 0 5.287464 0.448399 -2.474944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431475 0.000000 3 F 8.744486 4.675384 0.000000 4 O 4.599522 4.267267 6.292323 0.000000 5 N 5.063054 3.612459 6.180115 2.931966 0.000000 6 N 2.559913 5.330497 8.711591 3.121192 4.808943 7 N 5.919519 4.733587 6.521800 2.773086 1.349591 8 N 7.143499 4.962117 6.344372 4.780181 2.187873 9 N 9.346245 12.848880 15.785183 9.548317 11.105634 10 C 3.852266 2.893685 5.668636 1.404471 2.473989 11 C 2.830091 3.087741 6.363662 2.390131 3.834966 12 C 3.660518 2.960583 6.377643 2.405424 1.448140 13 C 5.009867 2.369615 4.135226 2.417609 2.906745 14 C 3.915382 4.081706 6.376674 2.817828 5.020764 15 C 1.746873 4.141689 7.832188 3.017094 4.301895 16 C 5.223023 1.350318 3.589083 3.734655 3.465207 17 C 6.250468 3.613391 3.610223 2.745049 3.649925 18 C 2.535342 6.252521 9.968081 4.388328 5.653527 19 C 6.530443 2.332542 2.343215 4.864601 4.502790 20 C 7.396669 4.108297 2.353425 4.133834 4.647360 21 C 5.945032 3.807182 6.069728 4.200009 1.340809 22 C 1.710553 6.001556 10.143519 5.127326 5.862033 23 C 7.490236 3.587953 1.339312 4.990718 4.982214 24 C 3.975956 7.632485 11.127504 5.187497 6.613811 25 C 7.061249 5.363470 6.577074 4.013889 2.087989 26 C 4.698971 8.708187 12.423829 6.537681 7.699632 27 C 4.972525 8.076132 11.079087 4.933747 6.747537 28 C 6.073376 9.986457 13.529577 7.464918 8.728823 29 C 6.289591 9.438474 12.300412 6.102553 7.898210 30 C 6.761590 10.319623 13.478379 7.281883 8.821929 31 C 8.185930 11.710581 14.738363 8.508405 10.062473 32 H 2.766592 2.330154 6.071141 3.302967 4.099516 33 H 3.265164 3.891270 7.434610 2.591247 2.072464 34 H 3.398581 2.307231 6.344583 3.353636 2.058713 35 H 4.380468 4.942171 6.931201 2.531547 5.190606 36 H 4.784382 3.890326 5.440284 3.104797 5.164564 37 H 3.825255 4.587112 7.060775 3.847032 5.932815 38 H 5.197334 4.597762 6.379827 0.976595 2.438943 39 H 6.459378 4.491092 4.495587 2.323855 3.846974 40 H 6.933389 2.569938 2.608173 5.837257 5.206091 41 H 8.352404 5.192188 2.596905 4.754330 5.442526 42 H 5.850579 3.434316 6.098050 4.874967 2.130564 43 H 2.445438 6.811968 11.102931 6.172155 6.686946 44 H 7.995665 6.364407 7.067995 4.607618 3.129220 45 H 4.430027 8.669581 12.654579 7.019981 7.906653 46 H 4.903925 7.470709 10.164813 4.033567 6.138463 47 H 6.772086 10.835752 14.517743 8.494537 9.610583 48 H 7.113552 9.925984 12.427181 6.273918 8.237296 6 7 8 9 10 6 N 0.000000 7 N 5.089009 0.000000 8 N 6.960168 2.252669 0.000000 9 N 7.608111 10.716062 12.713736 0.000000 10 C 3.228891 2.969167 4.488169 10.385363 0.000000 11 C 2.494509 4.447240 5.929862 10.045653 1.559867 12 C 3.582690 2.425671 3.605264 10.441450 1.545800 13 C 4.668307 3.409599 4.386612 11.825442 1.533495 14 C 3.020980 5.376191 7.010115 10.089128 2.549993 15 C 1.298409 4.884251 6.488213 8.867330 2.553641 16 C 5.518323 4.296248 4.660445 12.924790 2.574671 17 C 5.494944 3.689180 4.700921 12.217730 2.546916 18 C 1.376485 5.985619 7.752992 6.861743 4.434972 19 C 6.848171 5.215206 5.203201 14.220419 3.864259 20 C 6.829962 4.714110 5.237176 13.570277 3.842057 21 C 6.054436 2.196964 1.323582 12.298296 3.595008 22 C 2.313946 6.462396 7.934509 7.770119 4.806191 23 C 7.390760 5.364259 5.450759 14.490835 4.329324 24 C 2.453020 6.708446 8.608460 5.392295 5.547288 25 C 6.398323 1.322782 1.352523 11.759998 4.116923 26 C 3.743428 7.843301 9.628123 4.830660 6.819705 27 C 2.827844 6.575052 8.657137 4.831216 5.630048 28 C 4.877197 8.713759 10.566728 3.509262 7.923122 29 C 4.212904 7.586997 9.686432 3.509459 6.921102 30 C 5.069577 8.603106 10.597784 2.590965 7.971934 31 C 6.463837 9.739402 11.740718 1.162654 9.290554 32 H 3.327952 4.959396 6.083041 10.933756 2.142242 33 H 2.967501 2.731008 4.162072 9.468719 2.159823 34 H 4.063624 3.300850 3.916657 11.122216 2.193485 35 H 2.790767 5.287073 7.161834 9.305742 2.828975 36 H 4.058761 5.498448 6.959316 11.054199 2.764070 37 H 3.254581 6.380900 7.969449 10.127531 3.498795 38 H 3.786187 1.920864 4.050650 9.729879 1.932044 39 H 5.268271 3.538263 4.939913 11.516705 2.709043 40 H 7.580088 6.051754 5.758355 15.059564 4.726944 41 H 7.571909 5.289862 5.823192 13.979746 4.712111 42 H 6.405853 3.226087 2.152568 12.903437 4.004457 43 H 3.358003 7.322354 8.677890 7.742070 5.825697 44 H 7.101172 2.102370 2.149506 11.924205 4.950677 45 H 4.108620 8.214770 9.835702 5.631387 7.098386 46 H 2.445767 5.884572 8.045850 5.650520 4.868466 47 H 5.844040 9.637522 11.409831 3.492159 8.893917 48 H 4.841487 7.764509 9.926786 3.492760 7.260183 11 12 13 14 15 11 C 0.000000 12 C 2.543790 0.000000 13 C 2.524026 2.526655 0.000000 14 C 1.529624 3.901632 3.067171 0.000000 15 C 1.504693 2.905693 3.870976 2.486113 0.000000 16 C 3.155214 3.098675 1.395236 3.814443 4.486253 17 C 3.570407 3.635411 1.396219 3.629117 4.916135 18 C 3.672391 4.447336 5.905041 4.276566 2.218682 19 C 4.435609 4.400123 2.450298 4.833962 5.824330 20 C 4.744408 4.800160 2.441078 4.682797 6.169012 21 C 4.896191 2.530958 3.609665 6.111305 5.430932 22 C 3.910855 4.573559 6.187787 4.756013 2.436323 23 C 5.069698 5.082577 2.795924 5.175705 6.526033 24 C 4.938351 5.573813 7.043426 5.328028 3.582375 25 C 5.634028 3.474965 4.213917 6.560402 6.142693 26 C 6.169023 6.679742 8.326683 6.619109 4.728459 27 C 5.218212 5.865928 7.073337 5.352192 4.120161 28 C 7.360240 7.816606 9.433290 7.690073 5.975522 29 C 6.580490 7.131030 8.342698 6.625936 5.505280 30 C 7.541880 8.018918 9.445482 7.697686 6.305064 31 C 8.915961 9.343211 10.745405 9.002349 7.715181 32 H 1.094331 2.812801 2.633056 2.149609 2.107271 33 H 2.798541 1.093063 3.463540 4.148962 2.578816 34 H 2.762606 1.089952 2.829800 4.230722 3.123735 35 H 2.165259 4.184672 3.539053 1.091004 2.743659 36 H 2.170620 4.234800 2.692429 1.093001 3.440991 37 H 2.163046 4.699260 4.008322 1.093020 2.719115 38 H 3.220001 2.409598 2.727141 3.781130 3.746471 39 H 3.761833 3.869181 2.130255 3.645820 4.944007 40 H 5.145310 5.084813 3.426304 5.608745 6.464286 41 H 5.629161 5.707755 3.426354 5.391744 7.027369 42 H 5.086739 2.870596 3.919666 6.387845 5.615475 43 H 4.944799 5.451833 7.189669 5.795838 3.496166 44 H 6.480988 4.457939 5.011002 7.275002 6.979106 45 H 6.357367 6.827038 8.584814 6.940998 4.860105 46 H 4.564416 5.301035 6.241507 4.571008 3.712394 47 H 8.300081 8.701991 10.410696 8.673392 6.872214 48 H 7.043159 7.585383 8.601510 6.942867 6.135884 16 17 18 19 20 16 C 0.000000 17 C 2.371239 0.000000 18 C 6.639164 6.814458 0.000000 19 C 1.384600 2.782723 7.997943 0.000000 20 C 2.758281 1.391202 8.149300 2.424712 0.000000 21 C 3.745489 4.286483 6.823231 4.501970 4.968032 22 C 6.654353 7.290170 1.372973 8.007282 8.556607 23 C 2.367551 2.385200 8.644790 1.386544 1.385625 24 C 7.915295 7.796373 1.469675 9.265571 9.164580 25 C 4.877869 4.315227 7.249815 5.543199 5.041051 26 C 9.117010 9.144635 2.509864 10.483466 10.511286 27 C 8.129235 7.591282 2.480986 9.427206 8.959420 28 C 10.315280 10.141304 3.778527 11.673508 11.520221 29 C 9.449826 8.759490 3.760470 10.730818 10.117243 30 C 10.469971 9.974078 4.270806 11.791359 11.346825 31 C 11.816040 11.192383 5.699098 13.122757 12.555116 32 H 2.736452 3.855711 4.305563 3.967290 4.822449 33 H 4.135565 4.487509 3.625563 5.466060 5.742941 34 H 2.891203 4.123570 4.784496 4.167198 5.117241 35 H 4.549471 3.840905 4.090182 5.568091 4.990383 36 H 3.348478 3.002354 5.342999 4.130352 3.842966 37 H 4.527818 4.630642 4.296600 5.489623 5.574370 38 H 4.015407 2.893862 4.928154 5.069039 4.213486 39 H 3.351930 1.084166 6.606690 3.866827 2.148224 40 H 2.152393 3.866112 8.649532 1.083444 3.410899 41 H 3.842319 2.165496 8.918164 3.400480 1.084123 42 H 3.677098 4.781912 7.096495 4.361883 5.343154 43 H 7.573029 8.329762 2.219811 8.915165 9.582842 44 H 5.763748 4.863074 7.954376 6.324120 5.493757 45 H 9.231184 9.528538 2.744576 10.602093 10.871028 46 H 7.378124 6.643894 2.668422 8.628788 7.997526 47 H 11.240290 11.165630 4.654024 12.608276 12.544183 48 H 9.797606 8.850620 4.628002 11.022489 10.173363 21 22 23 24 25 21 C 0.000000 22 C 6.867738 0.000000 23 C 5.039715 8.845167 0.000000 24 C 7.822288 2.537267 9.799800 0.000000 25 C 2.089251 7.656785 5.590364 7.949877 0.000000 26 C 8.831705 3.023845 11.093717 1.402920 9.030427 27 C 8.030014 3.775582 9.769043 1.402395 7.809728 28 C 9.878929 4.407186 12.199672 2.424342 9.864964 29 C 9.166434 4.957023 11.003215 2.425278 8.756109 30 C 10.035449 5.215647 12.163879 2.801330 9.744002 31 C 11.265418 6.620336 13.434700 4.229641 10.825140 32 H 4.932427 4.210030 4.840711 5.685613 6.024069 33 H 3.201099 3.816408 6.125367 4.656191 3.870498 34 H 2.644358 4.597395 5.107140 6.051910 4.134396 35 H 6.395250 4.865469 5.725307 4.891729 6.515632 36 H 6.130506 5.779842 4.313443 6.391874 6.560407 37 H 6.992496 4.637235 5.929791 5.353567 7.579662 38 H 3.676103 5.658994 5.115864 5.623688 3.138730 39 H 4.673960 7.273292 3.372236 7.419369 4.259288 40 H 5.013446 8.508340 2.162189 9.980874 6.292176 41 H 5.753017 9.429310 2.144623 9.837021 5.506140 42 H 1.081208 6.934779 5.137745 8.210474 3.149005 43 H 7.605463 1.080624 9.816600 2.947439 8.464389 44 H 3.135030 8.476237 6.177052 8.514026 1.081468 45 H 8.951094 2.726227 11.331638 2.165126 9.375488 46 H 7.460060 4.041124 8.871955 2.146391 7.139346 47 H 10.711031 5.066362 13.185453 3.407413 10.755676 48 H 9.520554 5.899323 11.162502 3.408647 8.890497 26 27 28 29 30 26 C 0.000000 27 C 2.413991 0.000000 28 C 1.384357 2.787932 0.000000 29 C 2.789150 1.385292 2.426778 0.000000 30 C 2.411127 2.410247 1.402419 1.401185 0.000000 31 C 3.716460 3.716593 2.451686 2.451509 1.428311 32 H 6.806972 6.137029 8.074119 7.515960 8.388984 33 H 5.701729 5.009847 6.813330 6.243841 7.052137 34 H 7.052595 6.543892 8.279712 7.849721 8.637230 35 H 6.244103 4.659100 7.180696 5.848097 7.015524 36 H 7.699201 6.342002 8.754936 7.583230 8.708820 37 H 6.537761 5.513077 7.628247 6.766733 7.732408 38 H 6.923787 5.315520 7.785436 6.390471 7.557087 39 H 8.797074 7.035723 9.685852 8.111483 9.385155 40 H 11.140296 10.250177 12.379126 11.581261 12.586363 41 H 11.209900 9.500275 12.145700 10.580298 11.863709 42 H 9.152841 8.575840 10.280010 9.768123 10.565285 43 H 2.915421 4.322767 4.251858 5.322479 5.297230 44 H 9.592440 8.226287 10.315341 9.052692 10.071093 45 H 1.084906 3.404192 2.129627 3.873969 3.387447 46 H 3.392550 1.084083 3.871940 2.146797 3.396596 47 H 2.146187 3.872638 1.084713 3.409392 2.159101 48 H 3.873999 2.147860 3.409610 1.084857 2.157929 31 32 33 34 35 31 C 0.000000 32 H 9.788829 0.000000 33 H 8.371433 3.256209 0.000000 34 H 10.000473 2.601088 1.779359 0.000000 35 H 8.256068 3.058734 4.261391 4.741742 0.000000 36 H 9.986734 2.497433 4.714545 4.522542 1.776209 37 H 9.039394 2.473875 4.855907 4.871232 1.774310 38 H 8.726687 4.031702 2.595708 3.460815 3.485348 39 H 10.534760 4.315733 4.524913 4.582952 3.538016 40 H 13.944464 4.492302 6.144038 4.647584 6.438369 41 H 13.008966 5.802370 6.596092 6.117478 5.552390 42 H 11.841230 4.893539 3.584393 2.543745 6.828650 43 H 6.631281 5.142211 4.657047 5.378904 5.921633 44 H 11.056039 6.955471 4.764860 5.186595 7.110652 45 H 4.579366 6.841410 5.862584 7.038808 6.725395 46 H 4.595358 5.568461 4.570842 6.070862 3.772912 47 H 2.674712 8.952462 7.678153 9.100283 8.209504 48 H 2.674697 8.044157 6.764312 8.396704 6.049510 36 37 38 39 40 36 H 0.000000 37 H 1.772520 0.000000 38 H 3.981741 4.816587 0.000000 39 H 3.161128 4.703454 2.407630 0.000000 40 H 4.933492 6.134138 6.047637 4.950181 0.000000 41 H 4.514595 6.282277 4.762599 2.499161 4.299218 42 H 6.395074 7.166479 4.506773 5.344647 4.653181 43 H 6.814861 5.596962 6.654251 8.334225 9.348130 44 H 7.243624 8.325731 3.662235 4.641045 7.107982 45 H 8.024963 6.778278 7.423330 9.293114 11.170174 46 H 5.491258 4.866431 4.450652 6.033139 9.503435 47 H 9.749420 8.557658 8.799092 10.736840 13.276023 48 H 7.816098 7.157982 6.506644 8.097376 11.930340 41 42 43 44 45 41 H 0.000000 42 H 6.217826 0.000000 43 H 10.474684 7.599774 0.000000 44 H 5.768134 4.166283 9.286207 0.000000 45 H 11.642231 9.150138 2.247947 10.019167 0.000000 46 H 8.490615 8.066299 4.795690 7.532406 4.297046 47 H 13.191968 11.065267 4.698766 11.211782 2.451655 48 H 10.531427 10.208933 6.345325 9.072240 4.958794 46 47 48 46 H 0.000000 47 H 4.956653 0.000000 48 H 2.479581 4.305271 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758503 0.0624050 0.0596482 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5664284826 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000029 0.000608 -0.000229 Rot= 1.000000 0.000426 0.000039 -0.000061 Ang= 0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41537523. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2470 688. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2623 2173. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091601 A.U. after 9 cycles NFock= 9 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 0.000025437 -0.000006725 0.000044593 2 9 0.000009172 -0.000003247 0.000008920 3 9 0.000017031 0.000004246 0.000000575 4 8 -0.000021395 0.000019985 0.000024453 5 7 0.000020486 -0.000014790 -0.000037333 6 7 -0.000016890 -0.000012228 -0.000022914 7 7 -0.000007386 0.000013928 0.000042431 8 7 -0.000013500 0.000016638 0.000026875 9 7 0.000018405 0.000007387 -0.000006707 10 6 -0.000015913 0.000025527 -0.000036903 11 6 0.000005487 -0.000021279 -0.000006483 12 6 -0.000011533 -0.000013642 0.000024888 13 6 0.000022669 -0.000008179 0.000070261 14 6 0.000000035 0.000022023 0.000014430 15 6 -0.000012608 0.000009962 -0.000041400 16 6 0.000012883 0.000015029 -0.000049230 17 6 -0.000012183 -0.000000289 -0.000015057 18 6 0.000025269 0.000005115 0.000011248 19 6 -0.000003121 -0.000003916 -0.000003979 20 6 0.000032228 0.000013341 -0.000008442 21 6 -0.000011046 0.000009263 0.000017131 22 6 -0.000008021 -0.000003920 -0.000016954 23 6 -0.000039067 -0.000013945 0.000019282 24 6 -0.000010968 0.000002835 -0.000012040 25 6 0.000012330 -0.000020888 -0.000039561 26 6 -0.000010534 -0.000013490 0.000013890 27 6 -0.000000579 -0.000009707 0.000034634 28 6 0.000036226 0.000013317 -0.000023863 29 6 -0.000003697 0.000008778 -0.000026240 30 6 -0.000009268 -0.000006773 0.000025919 31 6 -0.000018312 -0.000003958 0.000004909 32 1 -0.000013170 -0.000001256 -0.000005877 33 1 0.000000082 -0.000004133 -0.000003701 34 1 0.000004886 0.000000150 0.000002126 35 1 0.000001878 -0.000001152 -0.000006594 36 1 0.000001839 -0.000003033 -0.000004771 37 1 0.000005111 -0.000000211 -0.000004008 38 1 0.000006098 -0.000018079 -0.000002671 39 1 -0.000008762 0.000003308 -0.000005703 40 1 -0.000000918 0.000000278 -0.000004164 41 1 0.000000222 0.000003252 0.000001742 42 1 0.000009015 -0.000016946 0.000000258 43 1 0.000003670 0.000001874 -0.000002324 44 1 -0.000001559 0.000003350 0.000007871 45 1 -0.000022281 -0.000003504 -0.000006103 46 1 0.000001817 0.000004121 -0.000006462 47 1 -0.000003093 -0.000000018 -0.000005965 48 1 0.000003526 0.000001599 0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070261 RMS 0.000017042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043823 RMS 0.000009947 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= -7.62D-07 DEPred=-1.10D-06 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 2.1213D-01 1.3406D-01 Trust test= 6.91D-01 RLast= 4.47D-02 DXMaxT set to 1.34D-01 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00017 0.00055 0.00369 0.00463 0.00556 Eigenvalues --- 0.00832 0.01004 0.01290 0.01361 0.01514 Eigenvalues --- 0.01739 0.01799 0.01947 0.01997 0.02068 Eigenvalues --- 0.02078 0.02135 0.02141 0.02175 0.02177 Eigenvalues --- 0.02181 0.02187 0.02201 0.02214 0.02217 Eigenvalues --- 0.02239 0.02247 0.02270 0.02277 0.02286 Eigenvalues --- 0.02399 0.02497 0.02524 0.02899 0.03884 Eigenvalues --- 0.04418 0.04926 0.04971 0.05368 0.05586 Eigenvalues --- 0.05653 0.05707 0.05913 0.06035 0.06656 Eigenvalues --- 0.06775 0.08118 0.08927 0.09380 0.12602 Eigenvalues --- 0.14741 0.15750 0.15977 0.15999 0.16001 Eigenvalues --- 0.16002 0.16003 0.16007 0.16008 0.16028 Eigenvalues --- 0.16074 0.16248 0.16286 0.16836 0.17170 Eigenvalues --- 0.17917 0.18791 0.20898 0.22032 0.22241 Eigenvalues --- 0.22597 0.23128 0.23427 0.23971 0.24162 Eigenvalues --- 0.24218 0.24685 0.24874 0.24997 0.25011 Eigenvalues --- 0.25244 0.25417 0.25738 0.26003 0.26311 Eigenvalues --- 0.26822 0.27939 0.29039 0.29756 0.31538 Eigenvalues --- 0.32088 0.33768 0.33872 0.34434 0.34470 Eigenvalues --- 0.34526 0.34706 0.34815 0.35055 0.35132 Eigenvalues --- 0.35403 0.35407 0.35462 0.35488 0.35521 Eigenvalues --- 0.35601 0.35689 0.35881 0.36024 0.36538 Eigenvalues --- 0.36616 0.41258 0.41759 0.42483 0.42635 Eigenvalues --- 0.43001 0.43728 0.45213 0.45720 0.46527 Eigenvalues --- 0.46740 0.47357 0.47640 0.47678 0.47842 Eigenvalues --- 0.48260 0.48633 0.49376 0.51296 0.52685 Eigenvalues --- 0.53463 0.55330 0.57010 0.60501 0.62376 Eigenvalues --- 0.64241 0.65346 1.27607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-7.29226155D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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=T Rises=F RFO-DIIS coefs: 0.00867 0.24973 0.74160 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00650806 RMS(Int)= 0.00001978 Iteration 2 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30111 0.00004 0.00002 0.00010 0.00013 3.30124 R2 3.23248 -0.00002 0.00001 0.00002 0.00002 3.23250 R3 2.55173 0.00001 -0.00000 0.00002 0.00002 2.55175 R4 2.53093 -0.00002 0.00005 -0.00009 -0.00004 2.53089 R5 2.65406 -0.00002 0.00001 -0.00004 -0.00003 2.65404 R6 1.84550 -0.00002 0.00001 -0.00003 -0.00002 1.84548 R7 2.55036 -0.00002 -0.00000 -0.00003 -0.00003 2.55032 R8 2.73659 -0.00001 0.00006 -0.00008 -0.00002 2.73657 R9 2.53376 0.00001 -0.00003 0.00006 0.00003 2.53379 R10 2.45364 0.00001 -0.00001 0.00003 0.00001 2.45365 R11 2.60118 0.00002 -0.00003 0.00002 -0.00001 2.60117 R12 2.49970 -0.00001 -0.00002 0.00001 -0.00001 2.49969 R13 2.50121 0.00001 0.00002 -0.00003 -0.00000 2.50120 R14 2.55590 0.00003 0.00001 0.00003 0.00004 2.55593 R15 2.19710 0.00002 -0.00001 0.00002 0.00001 2.19711 R16 2.94772 0.00001 -0.00003 0.00009 0.00005 2.94778 R17 2.92114 -0.00001 -0.00003 0.00005 0.00001 2.92115 R18 2.89788 -0.00003 -0.00004 -0.00001 -0.00005 2.89783 R19 2.89057 -0.00002 -0.00001 -0.00001 -0.00003 2.89054 R20 2.84346 -0.00001 -0.00002 0.00001 -0.00001 2.84345 R21 2.06799 0.00001 0.00001 -0.00001 0.00000 2.06799 R22 2.06559 -0.00000 0.00001 -0.00001 -0.00000 2.06559 R23 2.05971 -0.00000 0.00002 -0.00003 -0.00001 2.05970 R24 2.63661 -0.00004 -0.00003 -0.00000 -0.00004 2.63657 R25 2.63847 0.00002 0.00000 0.00003 0.00004 2.63851 R26 2.06170 0.00000 -0.00000 0.00001 0.00000 2.06170 R27 2.06547 -0.00000 0.00001 -0.00002 -0.00001 2.06546 R28 2.06551 0.00000 0.00001 -0.00001 0.00000 2.06551 R29 2.61652 0.00001 0.00005 -0.00005 -0.00000 2.61651 R30 2.62899 -0.00002 -0.00001 -0.00002 -0.00003 2.62896 R31 2.04878 -0.00000 -0.00000 0.00000 -0.00000 2.04878 R32 2.59454 -0.00002 -0.00000 -0.00004 -0.00004 2.59450 R33 2.77728 -0.00002 -0.00005 -0.00003 -0.00007 2.77721 R34 2.62019 -0.00001 -0.00005 0.00006 0.00000 2.62019 R35 2.04741 -0.00000 -0.00001 0.00001 -0.00000 2.04741 R36 2.61845 0.00002 0.00001 0.00002 0.00003 2.61848 R37 2.04870 -0.00000 -0.00001 0.00001 0.00000 2.04870 R38 2.04319 -0.00000 0.00001 -0.00001 -0.00000 2.04318 R39 2.04208 0.00000 0.00002 0.00002 0.00004 2.04212 R40 2.65113 -0.00001 -0.00002 -0.00004 -0.00006 2.65108 R41 2.65014 -0.00002 -0.00005 0.00002 -0.00002 2.65012 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61606 0.00003 0.00001 0.00003 0.00004 2.61609 R44 2.05017 -0.00000 0.00001 -0.00001 -0.00000 2.05017 R45 2.61782 0.00001 0.00002 -0.00002 0.00000 2.61782 R46 2.04862 0.00000 0.00004 -0.00002 0.00002 2.04864 R47 2.65019 -0.00002 -0.00003 0.00002 -0.00001 2.65018 R48 2.04981 -0.00001 0.00000 -0.00000 -0.00000 2.04981 R49 2.64786 0.00001 0.00000 0.00003 0.00003 2.64789 R50 2.05008 -0.00001 -0.00000 -0.00001 -0.00001 2.05007 R51 2.69912 0.00000 0.00004 -0.00004 0.00000 2.69912 A1 1.56379 -0.00001 0.00000 -0.00002 -0.00001 1.56377 A2 1.86921 0.00001 0.00005 -0.00007 -0.00001 1.86920 A3 2.09764 0.00002 -0.00002 0.00006 0.00004 2.09768 A4 1.91096 -0.00000 -0.00001 0.00001 0.00000 1.91096 A5 2.27388 -0.00002 0.00004 -0.00009 -0.00005 2.27383 A6 1.95566 -0.00001 0.00001 -0.00007 -0.00006 1.95560 A7 1.79349 0.00001 0.00005 -0.00004 0.00000 1.79349 A8 1.79150 -0.00001 0.00003 -0.00005 -0.00002 1.79147 A9 1.87370 0.00001 -0.00001 0.00003 0.00002 1.87373 A10 1.90494 -0.00000 0.00005 -0.00009 -0.00003 1.90491 A11 1.93161 -0.00000 -0.00001 0.00003 0.00002 1.93163 A12 1.91960 -0.00001 0.00003 -0.00007 -0.00004 1.91956 A13 1.90869 -0.00001 -0.00001 -0.00004 -0.00004 1.90864 A14 1.92467 0.00001 -0.00006 0.00013 0.00007 1.92474 A15 1.94167 0.00002 -0.00004 0.00008 0.00005 1.94172 A16 1.96982 -0.00000 -0.00003 -0.00006 -0.00009 1.96973 A17 1.85536 -0.00001 0.00009 -0.00015 -0.00006 1.85530 A18 1.92044 -0.00002 0.00001 -0.00008 -0.00007 1.92037 A19 1.90038 0.00000 -0.00005 0.00011 0.00006 1.90043 A20 1.87261 0.00001 0.00002 0.00011 0.00013 1.87274 A21 1.94440 -0.00001 0.00002 -0.00008 -0.00005 1.94435 A22 1.89324 0.00001 -0.00004 0.00006 0.00003 1.89327 A23 1.87753 0.00000 0.00001 0.00000 0.00001 1.87754 A24 1.89627 -0.00000 0.00009 -0.00015 -0.00006 1.89621 A25 1.94569 0.00001 -0.00005 0.00012 0.00007 1.94576 A26 1.90578 -0.00000 -0.00003 0.00004 0.00001 1.90578 A27 2.14676 0.00001 -0.00000 0.00005 0.00005 2.14681 A28 2.10648 -0.00000 0.00000 -0.00002 -0.00002 2.10646 A29 2.02994 -0.00001 0.00000 -0.00003 -0.00003 2.02991 A30 1.92521 0.00001 0.00000 -0.00001 -0.00000 1.92521 A31 1.93056 0.00001 0.00003 0.00001 0.00004 1.93061 A32 1.92008 -0.00000 0.00002 -0.00005 -0.00003 1.92005 A33 1.89954 -0.00000 -0.00000 0.00002 0.00001 1.89955 A34 1.89653 -0.00000 -0.00004 0.00001 -0.00003 1.89650 A35 1.89118 -0.00000 -0.00001 0.00001 -0.00000 1.89118 A36 1.98260 -0.00000 -0.00001 0.00002 0.00000 1.98261 A37 2.10879 0.00001 0.00004 0.00010 0.00014 2.10893 A38 2.19151 -0.00001 -0.00003 -0.00012 -0.00015 2.19136 A39 2.08249 -0.00001 0.00000 -0.00002 -0.00002 2.08247 A40 2.04284 0.00000 -0.00001 -0.00000 -0.00001 2.04283 A41 2.15786 0.00001 0.00001 0.00002 0.00003 2.15789 A42 2.13396 0.00000 -0.00001 0.00001 0.00001 2.13397 A43 2.05644 0.00001 0.00003 0.00000 0.00003 2.05646 A44 2.09276 -0.00001 -0.00002 -0.00001 -0.00004 2.09272 A45 2.00048 0.00001 0.00002 0.00008 0.00010 2.00058 A46 2.07726 0.00003 -0.00010 0.00020 0.00010 2.07736 A47 2.20545 -0.00004 0.00009 -0.00029 -0.00020 2.20525 A48 2.04863 -0.00000 -0.00001 0.00002 0.00000 2.04863 A49 2.11052 0.00000 -0.00005 0.00008 0.00003 2.11054 A50 2.12404 -0.00000 0.00007 -0.00010 -0.00003 2.12401 A51 2.06649 0.00000 0.00000 0.00001 0.00002 2.06651 A52 2.12155 -0.00000 -0.00002 0.00002 -0.00000 2.12155 A53 2.09514 -0.00000 0.00002 -0.00003 -0.00001 2.09513 A54 1.92683 0.00000 -0.00001 0.00002 0.00001 1.92684 A55 2.14405 -0.00002 0.00001 -0.00008 -0.00007 2.14398 A56 2.21228 0.00002 0.00000 0.00005 0.00006 2.21234 A57 1.92222 0.00001 -0.00001 -0.00002 -0.00003 1.92219 A58 2.10629 -0.00000 0.00011 0.00009 0.00020 2.10649 A59 2.25467 -0.00001 -0.00009 -0.00007 -0.00016 2.25450 A60 2.06889 0.00001 0.00002 0.00001 0.00002 2.06892 A61 2.08481 0.00000 -0.00003 0.00003 0.00001 2.08482 A62 2.12948 -0.00001 0.00001 -0.00004 -0.00003 2.12945 A63 2.12532 -0.00004 0.00005 -0.00028 -0.00023 2.12510 A64 2.08533 0.00003 -0.00008 0.00019 0.00010 2.08544 A65 2.07253 0.00001 0.00003 0.00009 0.00012 2.07265 A66 2.00197 -0.00000 -0.00005 0.00006 0.00001 2.00198 A67 2.12292 0.00001 0.00006 -0.00006 -0.00000 2.12292 A68 2.15829 -0.00000 -0.00001 -0.00000 -0.00001 2.15828 A69 2.10952 0.00000 -0.00001 -0.00002 -0.00003 2.10949 A70 2.10220 -0.00002 -0.00007 -0.00021 -0.00027 2.10193 A71 2.07146 0.00002 0.00008 0.00022 0.00030 2.07177 A72 2.11037 -0.00000 -0.00002 -0.00006 -0.00008 2.11029 A73 2.07353 0.00001 -0.00001 0.00005 0.00005 2.07358 A74 2.09928 -0.00001 0.00002 0.00001 0.00003 2.09931 A75 2.09109 -0.00001 -0.00000 -0.00007 -0.00007 2.09101 A76 2.09880 0.00001 0.00000 0.00006 0.00006 2.09886 A77 2.09330 0.00000 -0.00000 0.00001 0.00001 2.09331 A78 2.09020 -0.00000 -0.00000 -0.00002 -0.00003 2.09018 A79 2.09998 0.00001 0.00003 0.00003 0.00005 2.10003 A80 2.09300 -0.00000 -0.00002 -0.00000 -0.00003 2.09298 A81 2.09266 0.00001 0.00001 0.00008 0.00008 2.09275 A82 2.09463 -0.00001 0.00001 -0.00006 -0.00005 2.09458 A83 2.09589 -0.00000 -0.00002 -0.00002 -0.00004 2.09585 A84 3.14157 -0.00000 -0.00016 0.00020 0.00005 3.14162 A85 3.14152 0.00000 -0.00008 0.00007 -0.00001 3.14152 D1 0.00686 0.00000 -0.00003 0.00003 -0.00000 0.00685 D2 3.12397 0.00000 -0.00020 0.00002 -0.00018 3.12380 D3 -0.00374 -0.00000 -0.00012 -0.00009 -0.00021 -0.00394 D4 3.14003 -0.00000 -0.00136 0.00006 -0.00130 3.13873 D5 -2.81017 0.00000 0.00032 -0.00066 -0.00034 -2.81051 D6 -0.73011 -0.00001 0.00038 -0.00077 -0.00039 -0.73051 D7 1.39112 0.00000 0.00033 -0.00065 -0.00031 1.39081 D8 3.10551 -0.00001 0.00021 -0.00031 -0.00010 3.10541 D9 0.00023 -0.00001 -0.00025 0.00024 -0.00000 0.00022 D10 -0.98475 0.00000 0.00002 0.00003 0.00005 -0.98469 D11 1.10168 -0.00000 0.00012 -0.00015 -0.00003 1.10165 D12 -3.12209 -0.00000 0.00006 -0.00007 -0.00001 -3.12210 D13 2.11197 0.00000 0.00059 -0.00065 -0.00006 2.11191 D14 -2.08479 -0.00000 0.00069 -0.00084 -0.00015 -2.08494 D15 -0.02537 -0.00000 0.00063 -0.00076 -0.00013 -0.02550 D16 -0.00533 0.00000 0.00022 -0.00024 -0.00002 -0.00535 D17 -3.13943 0.00000 0.00003 -0.00007 -0.00004 -3.13947 D18 -3.10578 0.00000 -0.00030 0.00039 0.00009 -3.10568 D19 0.04331 -0.00000 -0.00049 0.00056 0.00007 0.04338 D20 -0.00791 -0.00000 0.00018 0.00003 0.00021 -0.00770 D21 -3.12366 -0.00000 0.00035 0.00004 0.00039 -3.12327 D22 0.00501 -0.00000 -0.00027 -0.00011 -0.00038 0.00463 D23 -3.13682 -0.00000 0.00043 -0.00018 0.00025 -3.13657 D24 0.00499 0.00001 0.00020 -0.00018 0.00002 0.00502 D25 -3.14127 -0.00000 0.00008 -0.00010 -0.00002 -3.14129 D26 0.00777 0.00000 -0.00009 0.00012 0.00003 0.00780 D27 3.14151 0.00001 0.00012 -0.00006 0.00005 3.14156 D28 -0.00808 -0.00001 -0.00008 0.00004 -0.00003 -0.00811 D29 3.13830 0.00000 0.00005 -0.00004 0.00001 3.13831 D30 -0.92302 0.00000 0.00007 -0.00061 -0.00054 -0.92356 D31 1.24561 -0.00000 0.00003 -0.00069 -0.00067 1.24495 D32 -2.98941 -0.00000 0.00009 -0.00069 -0.00060 -2.99001 D33 -2.99365 0.00000 -0.00001 -0.00048 -0.00049 -2.99414 D34 -0.82502 -0.00000 -0.00005 -0.00057 -0.00062 -0.82563 D35 1.22315 -0.00000 0.00002 -0.00056 -0.00055 1.22260 D36 1.17351 0.00000 0.00004 -0.00057 -0.00053 1.17298 D37 -2.94104 -0.00000 0.00000 -0.00066 -0.00065 -2.94169 D38 -0.89288 0.00000 0.00007 -0.00065 -0.00058 -0.89346 D39 1.16641 -0.00000 -0.00020 0.00044 0.00024 1.16665 D40 -0.91823 0.00000 -0.00022 0.00050 0.00028 -0.91794 D41 -3.01916 -0.00000 -0.00021 0.00048 0.00027 -3.01889 D42 -3.06546 0.00000 -0.00016 0.00039 0.00023 -3.06523 D43 1.13310 0.00001 -0.00018 0.00045 0.00027 1.13336 D44 -0.96784 0.00001 -0.00017 0.00042 0.00026 -0.96759 D45 -0.95903 -0.00000 -0.00018 0.00038 0.00020 -0.95883 D46 -3.04366 -0.00000 -0.00020 0.00044 0.00023 -3.04343 D47 1.13859 -0.00000 -0.00019 0.00041 0.00022 1.13881 D48 -3.09544 -0.00000 -0.00009 0.00022 0.00013 -3.09530 D49 0.04997 0.00000 -0.00008 0.00039 0.00031 0.05029 D50 1.12708 -0.00001 -0.00007 0.00018 0.00012 1.12720 D51 -2.01070 -0.00000 -0.00006 0.00036 0.00030 -2.01040 D52 -0.98587 0.00000 -0.00007 0.00022 0.00015 -0.98572 D53 2.15954 0.00001 -0.00006 0.00039 0.00033 2.15987 D54 1.12750 0.00000 -0.00047 0.00023 -0.00024 1.12726 D55 -0.97497 -0.00000 -0.00049 0.00020 -0.00029 -0.97526 D56 -3.06370 -0.00000 -0.00050 0.00021 -0.00029 -3.06400 D57 -1.06879 0.00000 -0.00041 0.00031 -0.00011 -1.06890 D58 3.11192 -0.00000 -0.00043 0.00028 -0.00015 3.11177 D59 1.02319 -0.00000 -0.00045 0.00029 -0.00016 1.02303 D60 -3.11659 -0.00000 -0.00041 0.00016 -0.00025 -3.11684 D61 1.06413 -0.00000 -0.00043 0.00013 -0.00030 1.06383 D62 -1.02461 -0.00000 -0.00044 0.00014 -0.00030 -1.02491 D63 1.92325 -0.00002 0.00011 -0.00106 -0.00095 1.92230 D64 -1.24592 -0.00002 -0.00007 -0.00108 -0.00115 -1.24706 D65 -2.17970 -0.00000 0.00005 -0.00106 -0.00101 -2.18071 D66 0.93431 -0.00000 -0.00013 -0.00107 -0.00121 0.93311 D67 -0.11472 -0.00001 0.00001 -0.00091 -0.00091 -0.11563 D68 2.99930 -0.00001 -0.00018 -0.00092 -0.00110 2.99819 D69 -0.00193 0.00000 0.00004 0.00013 0.00017 -0.00177 D70 3.14053 0.00000 0.00003 0.00015 0.00019 3.14072 D71 3.13600 -0.00000 0.00004 -0.00004 -0.00001 3.13599 D72 -0.00472 0.00000 0.00003 -0.00001 0.00001 -0.00471 D73 -3.14133 -0.00000 -0.00004 -0.00013 -0.00016 -3.14149 D74 0.00857 -0.00000 -0.00001 -0.00014 -0.00015 0.00842 D75 0.00384 -0.00000 -0.00003 0.00004 0.00001 0.00384 D76 -3.12945 0.00000 -0.00001 0.00002 0.00002 -3.12943 D77 -3.13861 0.00000 -0.00001 0.00002 0.00001 -3.13860 D78 0.00298 0.00000 -0.00001 0.00003 0.00002 0.00299 D79 0.00213 -0.00000 -0.00001 -0.00000 -0.00001 0.00212 D80 -3.13947 -0.00000 -0.00001 0.00000 -0.00000 -3.13947 D81 -0.00050 -0.00000 0.00001 -0.00004 -0.00003 -0.00052 D82 -3.14085 0.00000 0.00000 0.00000 0.00001 -3.14084 D83 3.13262 -0.00000 -0.00001 -0.00003 -0.00004 3.13259 D84 -0.00773 -0.00000 -0.00002 0.00002 -0.00000 -0.00773 D85 0.00023 0.00000 0.00024 0.00013 0.00037 0.00060 D86 3.13940 0.00000 0.00163 -0.00003 0.00159 3.14100 D87 -3.14111 0.00001 -0.00052 0.00021 -0.00031 -3.14142 D88 -0.00193 0.00000 0.00086 0.00005 0.00091 -0.00102 D89 -3.11190 0.00000 0.01185 -0.00001 0.01184 -3.10006 D90 0.03018 -0.00000 0.01188 -0.00015 0.01173 0.04190 D91 0.02942 -0.00000 0.01264 -0.00009 0.01255 0.04197 D92 -3.11168 -0.00000 0.01267 -0.00024 0.01244 -3.09925 D93 -3.14147 -0.00000 0.00000 -0.00002 -0.00002 -3.14149 D94 0.00156 -0.00000 -0.00001 0.00000 -0.00001 0.00155 D95 0.00013 -0.00000 0.00000 -0.00002 -0.00002 0.00011 D96 -3.14002 -0.00000 -0.00001 -0.00001 -0.00002 -3.14004 D97 3.14070 0.00000 -0.00000 0.00004 0.00003 3.14074 D98 -0.00234 0.00000 0.00001 0.00002 0.00003 -0.00231 D99 -0.00211 -0.00000 0.00000 -0.00001 -0.00000 -0.00211 D100 3.13803 0.00000 0.00002 -0.00002 -0.00000 3.13802 D101 -3.14046 -0.00000 0.00073 -0.00012 0.00061 -3.13985 D102 0.00325 -0.00000 0.00170 -0.00019 0.00150 0.00475 D103 0.00065 0.00000 0.00070 0.00002 0.00072 0.00137 D104 -3.13883 -0.00000 0.00166 -0.00005 0.00161 -3.13722 D105 3.14076 0.00000 -0.00064 0.00016 -0.00048 3.14028 D106 0.00033 0.00000 -0.00047 0.00012 -0.00035 -0.00002 D107 -0.00036 0.00000 -0.00061 0.00002 -0.00059 -0.00095 D108 -3.14079 -0.00000 -0.00044 -0.00002 -0.00046 -3.14125 D109 -0.00049 -0.00000 -0.00031 -0.00006 -0.00037 -0.00086 D110 -3.14108 -0.00000 0.00012 -0.00003 0.00009 -3.14099 D111 3.13902 0.00000 -0.00126 0.00001 -0.00125 3.13778 D112 -0.00156 0.00000 -0.00083 0.00004 -0.00079 -0.00235 D113 -0.00009 0.00000 0.00012 -0.00002 0.00011 0.00002 D114 -3.14119 -0.00000 0.00029 -0.00005 0.00024 -3.14095 D115 3.14033 0.00000 -0.00005 0.00002 -0.00002 3.14031 D116 -0.00077 -0.00000 0.00012 -0.00001 0.00010 -0.00067 D117 0.00004 0.00000 -0.00018 0.00006 -0.00013 -0.00009 D118 -3.14140 0.00000 0.00003 0.00009 0.00012 -3.14128 D119 3.14062 0.00000 -0.00061 0.00003 -0.00058 3.14004 D120 -0.00081 0.00000 -0.00040 0.00006 -0.00034 -0.00115 D121 0.00025 -0.00000 0.00028 -0.00002 0.00026 0.00051 D122 -3.14150 -0.00000 0.00006 -0.00005 0.00001 -3.14149 D123 3.14135 0.00000 0.00011 0.00001 0.00013 3.14148 D124 -0.00039 -0.00000 -0.00010 -0.00002 -0.00012 -0.00051 Item Value Threshold Converged? Maximum Force 0.000044 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.043418 0.000006 NO RMS Displacement 0.006509 0.000004 NO Predicted change in Energy=-1.831026D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.751048 -1.705261 2.563367 2 9 0 -3.564385 -1.130087 1.731084 3 9 0 -6.999502 -1.092396 -1.440322 4 8 0 -0.863874 0.290237 -1.252084 5 7 0 -2.131952 2.032797 0.735907 6 7 0 1.549909 -1.021015 0.229460 7 7 0 -1.829455 2.737347 -0.374703 8 7 0 -3.509497 3.732525 0.748547 9 7 0 8.653904 0.925378 -1.675816 10 6 0 -1.554210 -0.209291 -0.135661 11 6 0 -0.884935 -1.562125 0.258279 12 6 0 -1.431789 0.799562 1.029132 13 6 0 -3.029672 -0.452149 -0.475598 14 6 0 -0.803504 -2.509940 -0.939520 15 6 0 0.479086 -1.383716 0.867950 16 6 0 -3.962412 -0.896423 0.462081 17 6 0 -3.507555 -0.237179 -1.769775 18 6 0 2.650401 -0.967870 1.054561 19 6 0 -5.297409 -1.118981 0.169904 20 6 0 -4.839014 -0.446854 -2.114243 21 6 0 -3.135161 2.636530 1.389274 22 6 0 2.402532 -1.307947 2.361429 23 6 0 -5.712828 -0.884713 -1.132038 24 6 0 3.946503 -0.566963 0.489563 25 6 0 -2.685380 3.744596 -0.323859 26 6 0 5.114318 -0.540645 1.266490 27 6 0 4.026518 -0.199009 -0.861320 28 6 0 6.325335 -0.157900 0.715636 29 6 0 5.232655 0.185322 -1.423954 30 6 0 6.391433 0.208314 -0.636504 31 6 0 7.638669 0.603567 -1.209436 32 1 0 -1.526722 -2.011286 1.022430 33 1 0 -0.374276 1.029649 1.182462 34 1 0 -1.848201 0.396127 1.952076 35 1 0 -0.147772 -2.095278 -1.706571 36 1 0 -1.794627 -2.670218 -1.371522 37 1 0 -0.404792 -3.477609 -0.624339 38 1 0 -1.064563 1.244188 -1.310532 39 1 0 -2.801092 0.097270 -2.521087 40 1 0 -5.984748 -1.462686 0.933633 41 1 0 -5.197566 -0.276903 -3.123144 42 1 0 -3.548026 2.253753 2.312329 43 1 0 3.085510 -1.346812 3.197984 44 1 0 -2.706065 4.510460 -1.087138 45 1 0 5.084360 -0.823815 2.313359 46 1 0 3.124548 -0.218726 -1.462417 47 1 0 7.222330 -0.141676 1.325337 48 1 0 5.283524 0.468667 -2.469914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432436 0.000000 3 F 8.745065 4.675389 0.000000 4 O 4.598658 4.267244 6.292300 0.000000 5 N 5.062053 3.611935 6.180280 2.932004 0.000000 6 N 2.559980 5.331302 8.711240 3.121011 4.810235 7 N 5.918448 4.733007 6.521645 2.773174 1.349573 8 N 7.142502 4.961187 6.344379 4.780292 2.187891 9 N 9.345912 12.849844 15.784676 9.548354 11.107541 10 C 3.851869 2.893683 5.668617 1.404455 2.473940 11 C 2.830258 3.087922 6.363475 2.390164 3.834924 12 C 3.659617 2.960447 6.377863 2.405388 1.448129 13 C 5.009934 2.369591 4.135234 2.417591 2.906648 14 C 3.915911 4.081493 6.375784 2.818214 5.020786 15 C 1.746939 4.142341 7.832130 3.016655 4.302036 16 C 5.223631 1.350330 3.589075 3.734630 3.464953 17 C 6.250367 3.613382 3.610212 2.745036 3.650140 18 C 2.535308 6.253604 9.967978 4.387890 5.654771 19 C 6.531173 2.332547 2.343215 4.864583 4.502686 20 C 7.396784 4.108287 2.353423 4.133807 4.647603 21 C 5.944095 3.806372 6.069978 4.200072 1.340825 22 C 1.710566 6.002755 10.143866 5.126507 5.862118 23 C 7.490729 3.587964 1.339291 4.990719 4.982346 24 C 3.975842 7.633605 11.127244 5.187278 6.615666 25 C 7.060174 5.362646 6.576826 4.013986 2.087975 26 C 4.698547 8.711095 12.424809 6.540058 7.707953 27 C 4.972523 8.075226 11.077296 4.930313 6.742317 28 C 6.072983 9.989137 13.530437 7.467093 8.736433 29 C 6.289502 9.437822 12.298720 6.099854 7.894023 30 C 6.761278 10.320615 13.477949 7.281835 8.823850 31 C 8.185600 11.711560 14.737898 8.508421 10.064396 32 H 2.767015 2.330402 6.071312 3.302997 4.099147 33 H 3.263892 3.891303 7.434763 2.591033 2.072472 34 H 3.397882 2.307261 6.345075 3.353619 2.058706 35 H 4.380909 4.941893 6.929853 2.531806 5.190730 36 H 4.784867 3.889758 5.439208 3.105617 5.164630 37 H 3.826049 4.587146 7.060118 3.847269 5.932784 38 H 5.196421 4.597578 6.379654 0.976583 2.439085 39 H 6.458985 4.491099 4.495554 2.323880 3.847340 40 H 6.934394 2.569962 2.608161 5.837246 5.205913 41 H 8.352403 5.192180 2.596901 4.754303 5.442884 42 H 5.849688 3.433436 6.098507 4.874947 2.130538 43 H 2.445596 6.813213 11.103427 6.170954 6.686216 44 H 7.994561 6.363557 7.067555 4.607728 3.129203 45 H 4.429114 8.673733 12.656302 7.023887 7.919832 46 H 4.904103 7.467989 10.161702 4.026264 6.126400 47 H 6.771633 10.839503 14.519410 8.498021 9.621764 48 H 7.113594 9.924207 12.424560 6.269406 8.228795 6 7 8 9 10 6 N 0.000000 7 N 5.090227 0.000000 8 N 6.961551 2.252689 0.000000 9 N 7.608237 10.718067 12.716365 0.000000 10 C 3.229205 2.969104 4.488083 10.385815 0.000000 11 C 2.494413 4.447273 5.929756 10.045788 1.559896 12 C 3.583923 2.425675 3.605256 10.442882 1.545806 13 C 4.668327 3.409337 4.386371 11.825567 1.533468 14 C 3.020259 5.376394 7.010017 10.088910 2.550046 15 C 1.298416 4.884333 6.488372 8.867373 2.553586 16 C 5.518634 4.295811 4.659866 12.925207 2.574661 17 C 5.494478 3.689180 4.701116 12.217261 2.546893 18 C 1.376480 5.986697 7.754463 6.861588 4.435180 19 C 6.848278 5.214840 5.202745 14.220591 3.864251 20 C 6.829418 4.714083 5.237402 13.569602 3.842026 21 C 6.055798 2.196963 1.323580 12.300605 3.594931 22 C 2.313998 6.462239 7.934723 7.769604 4.806070 23 C 7.390509 5.364090 5.450702 14.490519 4.329327 24 C 2.453055 6.710224 8.610726 5.392177 5.547673 25 C 6.399601 1.322778 1.352542 11.762446 4.116818 26 C 3.743153 7.852053 9.638383 4.830638 6.822396 27 C 2.828265 6.568973 8.651020 4.831186 5.627718 28 C 4.877092 8.721921 10.576409 3.509240 7.925565 29 C 4.213270 7.582029 9.681304 3.509425 6.919318 30 C 5.069664 8.605088 10.600323 2.590971 7.972357 31 C 6.463952 9.741415 11.743325 1.162659 9.291004 32 H 3.327927 4.959147 6.082579 10.933877 2.142222 33 H 2.969163 2.731033 4.162142 9.470410 2.159784 34 H 4.064831 3.300843 3.916623 11.123665 2.193538 35 H 2.790050 5.287362 7.161849 9.305634 2.828917 36 H 4.058194 5.498784 6.959209 11.054081 2.764293 37 H 3.253411 6.381039 7.969318 10.126790 3.498838 38 H 3.786580 1.921031 4.050843 9.730553 1.932014 39 H 5.267569 3.538509 4.940387 11.515954 2.709050 40 H 7.580369 6.051319 5.757719 15.059954 4.726949 41 H 7.571135 5.289971 5.823665 13.978679 4.712077 42 H 6.407137 3.226064 2.152595 12.905696 4.004316 43 H 3.358028 7.321293 8.677184 7.741046 5.825302 44 H 7.102392 2.102365 2.149518 11.926787 4.950569 45 H 4.107781 8.228511 9.852069 5.631593 7.102531 46 H 2.446549 5.870574 8.031893 5.650512 4.863245 47 H 5.843847 9.649546 11.424283 3.492124 8.897570 48 H 4.842071 7.754437 9.916071 3.492655 7.256926 11 12 13 14 15 11 C 0.000000 12 C 2.543783 0.000000 13 C 2.523988 2.526702 0.000000 14 C 1.529610 3.901684 3.066847 0.000000 15 C 1.504687 2.905878 3.870958 2.486034 0.000000 16 C 3.155243 3.098703 1.395215 3.814003 4.486545 17 C 3.570241 3.635591 1.396237 3.628589 4.915837 18 C 3.672303 4.448454 5.905132 4.275956 2.218639 19 C 4.435551 4.400238 2.450300 4.833298 5.824538 20 C 4.744199 4.800369 2.441087 4.682055 6.168742 21 C 4.896056 2.530934 3.609544 6.111142 5.431108 22 C 3.910919 4.573688 6.187887 4.756019 2.436363 23 C 5.069558 5.082788 2.795954 5.174929 6.526006 24 C 4.938282 5.575352 7.043559 5.327288 3.582351 25 C 5.633984 3.474953 4.213577 6.560466 6.142787 26 C 6.168545 6.686106 8.328701 6.615528 4.728105 27 C 5.218616 5.862088 7.071256 5.354963 4.120458 28 C 7.359961 7.822276 9.435135 7.687131 5.975320 29 C 6.580911 7.128096 8.340971 6.628298 5.505554 30 C 7.541924 8.020394 9.445597 7.697261 6.305060 31 C 8.916066 9.344667 10.745536 9.002058 7.715209 32 H 1.094332 2.812459 2.633222 2.149640 2.107362 33 H 2.798603 1.093062 3.463526 4.149185 2.579046 34 H 2.762532 1.089947 2.830026 4.230597 3.124010 35 H 2.165248 4.184839 3.538434 1.091006 2.743616 36 H 2.170636 4.234875 2.692183 1.092996 3.440944 37 H 2.163014 4.699243 4.008182 1.093020 2.718925 38 H 3.220066 2.409684 2.726963 3.781439 3.746267 39 H 3.761664 3.869400 2.130289 3.645443 4.943527 40 H 5.145297 5.084910 3.426309 5.608095 6.464650 41 H 5.628908 5.707999 3.426365 5.390960 7.026966 42 H 5.086462 2.870492 3.919583 6.387464 5.615607 43 H 4.944964 5.451315 7.189651 5.796227 3.496265 44 H 6.480968 4.457930 5.010607 7.275132 6.979174 45 H 6.356173 6.837016 8.588011 6.934780 4.859140 46 H 4.565246 5.291970 6.237205 4.577409 3.712988 47 H 8.299641 8.710193 10.413612 8.669041 6.871915 48 H 7.043936 7.579462 8.598512 6.947381 6.136390 16 17 18 19 20 16 C 0.000000 17 C 2.371219 0.000000 18 C 6.639686 6.814045 0.000000 19 C 1.384600 2.782715 7.998321 0.000000 20 C 2.758258 1.391188 8.148872 2.424707 0.000000 21 C 3.745102 4.286778 6.824695 4.501782 4.968400 22 C 6.655026 7.289892 1.372951 8.007969 8.556466 23 C 2.367554 2.385212 8.644752 1.386545 1.385640 24 C 7.915821 7.795918 1.469636 9.265895 9.164035 25 C 4.877251 4.315227 7.251064 5.542642 5.041019 26 C 9.119247 9.145911 2.509645 10.485276 10.512229 27 C 8.127777 7.588742 2.481017 9.425782 8.957059 28 C 10.317337 10.142450 3.778368 11.675174 11.521042 29 C 9.448627 8.757248 3.760442 10.729578 10.115072 30 C 10.470407 9.973602 4.270647 11.791565 11.346184 31 C 11.816472 11.191923 5.698939 13.122951 12.554466 32 H 2.736694 3.855849 4.305590 3.967504 4.822597 33 H 4.135628 4.487538 3.626998 5.466180 5.743014 34 H 2.891480 4.123920 4.785754 4.167580 5.117669 35 H 4.548822 3.839879 4.089581 5.567142 4.989113 36 H 3.347796 3.002068 5.342485 4.129384 3.842301 37 H 4.527635 4.630286 4.295544 5.489230 5.573833 38 H 4.015209 2.893712 4.928267 5.068850 4.213319 39 H 3.351921 1.084165 6.605949 3.866819 2.148190 40 H 2.152407 3.866104 8.650160 1.083444 3.410889 41 H 3.842298 2.165484 8.917469 3.400475 1.084124 42 H 3.676784 4.782254 7.097981 4.361841 5.343638 43 H 7.573719 8.329372 2.219725 8.915969 9.582681 44 H 5.763061 4.862968 7.955545 6.323434 5.493576 45 H 9.234532 9.530852 2.743990 10.604841 10.872861 46 H 7.374820 6.639248 2.668559 8.625792 7.993450 47 H 11.243367 11.167779 4.653864 12.610869 12.545911 48 H 9.795274 8.847117 4.628055 11.020226 10.170076 21 22 23 24 25 21 C 0.000000 22 C 6.868044 0.000000 23 C 5.039894 8.845479 0.000000 24 C 7.824436 2.537083 9.799655 0.000000 25 C 2.089243 7.656749 5.590090 7.951921 0.000000 26 C 8.841008 3.023479 11.094972 1.402890 9.040342 27 C 8.024656 3.775339 9.767207 1.402382 7.803233 28 C 9.887549 4.406771 12.200801 2.424311 9.874361 29 C 9.162042 4.956670 11.001536 2.425214 8.750653 30 C 10.037729 5.215168 12.163610 2.801207 9.746361 31 C 11.267725 6.619826 13.434412 4.229518 10.827570 32 H 4.931921 4.210301 4.840908 5.685614 6.023717 33 H 3.201144 3.816409 6.125507 4.658155 3.870548 34 H 2.644318 4.597843 5.107608 6.053518 4.134368 35 H 6.395214 4.865446 5.724107 4.890996 6.515787 36 H 6.130302 5.779866 4.312503 6.391235 6.560555 37 H 6.992299 4.637166 5.929259 5.352234 7.579684 38 H 3.676268 5.658395 5.115707 5.624178 3.138887 39 H 4.674437 7.272640 3.372233 7.418575 4.259600 40 H 5.013115 8.509348 2.162172 9.981445 6.291494 41 H 5.753566 9.428949 2.144628 9.836147 5.506318 42 H 1.081206 6.935218 5.138094 8.212605 3.149009 43 H 7.604945 1.080646 9.816995 2.947036 8.463391 44 H 3.135021 8.476098 6.176612 8.516035 1.081467 45 H 8.965961 2.725601 11.333744 2.164931 9.391174 46 H 7.447724 4.040978 8.868592 2.146416 7.124570 47 H 10.723812 5.065978 13.187461 3.407409 10.769664 48 H 9.511425 5.899012 11.159808 3.408615 8.879228 26 27 28 29 30 26 C 0.000000 27 C 2.414043 0.000000 28 C 1.384377 2.788018 0.000000 29 C 2.789179 1.385293 2.426849 0.000000 30 C 2.411089 2.410244 1.402413 1.401203 0.000000 31 C 3.716421 3.716577 2.451648 2.451499 1.428312 32 H 6.806303 6.137698 8.073659 7.516586 8.389032 33 H 5.709426 5.005360 6.820044 6.240511 7.053938 34 H 7.058628 6.540772 8.285072 7.847327 8.638726 35 H 6.240638 4.662079 7.177858 5.850642 7.015182 36 H 7.695954 6.344518 8.752243 7.585483 8.708488 37 H 6.531582 5.517416 7.623032 6.770322 7.731419 38 H 6.928581 5.310716 7.789852 6.386628 7.557725 39 H 8.798090 7.032699 9.686752 8.108795 9.384375 40 H 11.142271 10.249106 12.380958 11.580340 12.586795 41 H 11.210415 9.497665 12.146096 10.577827 11.862702 42 H 9.161803 8.570986 10.288283 9.764148 10.567510 43 H 2.914899 4.322141 4.251121 5.321652 5.296304 44 H 9.602688 8.219353 10.325201 9.046742 10.073529 45 H 1.084904 3.404115 2.129831 3.873997 3.387538 46 H 3.392602 1.084091 3.872034 2.146823 3.396620 47 H 2.146243 3.872722 1.084712 3.409448 2.159098 48 H 3.874024 2.147890 3.409646 1.084853 2.157925 31 32 33 34 35 31 C 0.000000 32 H 9.788926 0.000000 33 H 8.373172 3.255922 0.000000 34 H 10.001944 2.600621 1.779357 0.000000 35 H 8.255881 3.058759 4.261806 4.741757 0.000000 36 H 9.986541 2.497393 4.714791 4.522350 1.776216 37 H 9.038562 2.474000 4.856010 4.871055 1.774295 38 H 8.727362 4.031676 2.595677 3.460912 3.485597 39 H 10.534010 4.315847 4.524936 4.583285 3.537062 40 H 13.944878 4.492532 6.144188 4.647949 6.437479 41 H 13.007937 5.802497 6.596169 6.117931 5.550999 42 H 11.843483 4.892859 3.584371 2.543612 6.828423 43 H 6.630278 5.142689 4.656181 5.378813 5.921907 44 H 11.058584 6.955163 4.764910 5.186568 7.110860 45 H 4.579519 6.839809 5.874604 7.048346 6.719499 46 H 4.595372 5.569744 4.560219 6.063418 3.780098 47 H 2.674659 8.951710 7.687707 9.108050 8.205330 48 H 2.674642 8.045252 6.757607 8.391708 6.054377 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.982373 4.816796 0.000000 39 H 3.161243 4.703154 2.407571 0.000000 40 H 4.932442 6.133767 6.047451 4.950173 0.000000 41 H 4.513993 6.281658 4.762457 2.499113 4.299206 42 H 6.394581 7.166062 4.506876 5.345113 4.652992 43 H 6.815243 5.597559 6.653052 8.333381 9.349347 44 H 7.243875 8.325820 3.662371 4.641281 7.107161 45 H 8.019228 6.767827 7.430913 9.295193 11.173046 46 H 5.496941 4.876365 4.439802 6.027757 9.500935 47 H 9.745363 8.550011 8.805738 10.738765 13.278758 48 H 7.820440 7.164927 6.499523 8.093304 11.928461 41 42 43 44 45 41 H 0.000000 42 H 6.218486 0.000000 43 H 10.474289 7.599491 0.000000 44 H 5.768166 4.166293 9.285055 0.000000 45 H 11.643568 9.164580 2.247552 10.035367 0.000000 46 H 8.486400 8.055129 4.795147 7.516787 4.296914 47 H 13.193222 11.077581 4.698132 11.226550 2.452023 48 H 10.527859 10.200620 6.344470 9.059894 4.958818 46 47 48 46 H 0.000000 47 H 4.956745 0.000000 48 H 2.479664 4.305279 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758801 0.0623996 0.0596417 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5716528641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000022 0.000340 -0.000135 Rot= 1.000000 0.000256 0.000022 -0.000028 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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 3.11D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2340 2252. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3524 229. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091595 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000017791 -0.000001276 0.000025154 2 9 0.000006774 -0.000002099 0.000004427 3 9 0.000003789 0.000002561 -0.000001480 4 8 -0.000014613 0.000012098 0.000014773 5 7 0.000003897 -0.000006469 -0.000017443 6 7 -0.000004005 -0.000011446 -0.000002042 7 7 -0.000005049 0.000014477 0.000032101 8 7 -0.000004010 0.000008255 0.000014884 9 7 0.000008601 0.000004359 0.000000007 10 6 -0.000010999 0.000009916 -0.000017804 11 6 0.000002977 -0.000007077 -0.000007287 12 6 -0.000007889 -0.000013300 0.000008783 13 6 0.000013468 -0.000004613 0.000043150 14 6 -0.000000891 0.000017979 0.000009758 15 6 -0.000004963 0.000005901 -0.000028806 16 6 0.000015030 0.000009761 -0.000028267 17 6 -0.000005132 0.000001804 -0.000006836 18 6 0.000021689 0.000009988 0.000001224 19 6 -0.000011747 -0.000002311 -0.000010396 20 6 0.000016801 0.000008231 -0.000006136 21 6 -0.000000283 -0.000000260 0.000014132 22 6 -0.000021026 -0.000013499 -0.000008939 23 6 -0.000013479 -0.000008119 0.000019676 24 6 -0.000015942 -0.000001973 -0.000017062 25 6 0.000007359 -0.000011785 -0.000030134 26 6 0.000004280 -0.000000315 0.000001219 27 6 -0.000000740 -0.000007141 0.000029495 28 6 0.000013335 0.000003148 -0.000010483 29 6 0.000003057 0.000006032 -0.000012702 30 6 -0.000006117 -0.000003356 0.000016616 31 6 -0.000006636 0.000001536 -0.000006521 32 1 -0.000007865 -0.000005827 -0.000003579 33 1 0.000000319 -0.000001296 -0.000000533 34 1 0.000002819 -0.000001925 0.000003933 35 1 0.000000334 -0.000000796 -0.000004979 36 1 0.000000111 -0.000002109 -0.000004579 37 1 0.000004604 -0.000000668 -0.000005146 38 1 0.000005540 -0.000009398 -0.000001144 39 1 -0.000006403 0.000003159 -0.000003555 40 1 0.000001533 -0.000000206 -0.000001819 41 1 0.000000912 0.000003656 0.000002243 42 1 0.000004781 -0.000011388 0.000002841 43 1 -0.000015094 -0.000006576 -0.000001892 44 1 -0.000002039 0.000003673 0.000007361 45 1 0.000010623 0.000004917 -0.000008943 46 1 -0.000004858 0.000002048 -0.000004310 47 1 -0.000002959 -0.000001084 -0.000004188 48 1 0.000002316 0.000002815 0.000005229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043150 RMS 0.000010826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039941 RMS 0.000007060 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= 6.27D-08 DEPred=-1.83D-07 R=-3.42D-01 Trust test=-3.42D-01 RLast= 2.49D-02 DXMaxT set to 6.70D-02 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00001 0.00195 0.00315 0.00377 0.00543 Eigenvalues --- 0.00845 0.01000 0.01257 0.01365 0.01513 Eigenvalues --- 0.01738 0.01795 0.01956 0.02000 0.02070 Eigenvalues --- 0.02080 0.02135 0.02141 0.02171 0.02179 Eigenvalues --- 0.02181 0.02194 0.02203 0.02214 0.02219 Eigenvalues --- 0.02238 0.02246 0.02269 0.02276 0.02287 Eigenvalues --- 0.02388 0.02504 0.02527 0.02909 0.03867 Eigenvalues --- 0.04594 0.04926 0.04983 0.05460 0.05625 Eigenvalues --- 0.05691 0.05741 0.05918 0.06124 0.06680 Eigenvalues --- 0.06786 0.08119 0.08946 0.09384 0.12435 Eigenvalues --- 0.14800 0.15552 0.15853 0.15999 0.16001 Eigenvalues --- 0.16001 0.16003 0.16008 0.16017 0.16026 Eigenvalues --- 0.16071 0.16238 0.16321 0.16960 0.17104 Eigenvalues --- 0.17831 0.18900 0.20225 0.22012 0.22363 Eigenvalues --- 0.22671 0.22911 0.23407 0.23549 0.24079 Eigenvalues --- 0.24217 0.24521 0.24823 0.24977 0.25015 Eigenvalues --- 0.25100 0.25464 0.25782 0.26216 0.26427 Eigenvalues --- 0.27451 0.28051 0.28871 0.29589 0.31528 Eigenvalues --- 0.32204 0.33739 0.34091 0.34438 0.34468 Eigenvalues --- 0.34524 0.34759 0.34873 0.35136 0.35274 Eigenvalues --- 0.35406 0.35412 0.35449 0.35494 0.35515 Eigenvalues --- 0.35598 0.35796 0.35865 0.36069 0.36573 Eigenvalues --- 0.37173 0.41271 0.41877 0.42620 0.42793 Eigenvalues --- 0.43013 0.43967 0.45121 0.45969 0.46536 Eigenvalues --- 0.46872 0.47289 0.47651 0.47731 0.48073 Eigenvalues --- 0.48395 0.48839 0.49250 0.52229 0.52850 Eigenvalues --- 0.53502 0.55709 0.56928 0.60203 0.62583 Eigenvalues --- 0.64707 0.70138 1.27323 Eigenvalue 1 is 5.26D-06 Eigenvector: D92 D91 D90 D89 D102 1 -0.50822 -0.50239 -0.47268 -0.46686 -0.06948 D104 D86 D4 D111 D63 1 -0.06370 -0.06307 0.05374 0.04824 -0.04275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-3.82393346D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.41872 -0.75720 0.30597 0.03252 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00067805 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30124 0.00002 0.00000 0.00003 0.00003 3.30127 R2 3.23250 -0.00001 -0.00001 -0.00001 -0.00002 3.23249 R3 2.55175 0.00001 -0.00000 0.00001 0.00001 2.55176 R4 2.53089 -0.00000 0.00000 -0.00001 -0.00001 2.53089 R5 2.65404 -0.00001 0.00000 -0.00002 -0.00002 2.65402 R6 1.84548 -0.00001 0.00000 -0.00001 -0.00001 1.84547 R7 2.55032 -0.00001 -0.00001 -0.00001 -0.00001 2.55031 R8 2.73657 0.00000 0.00001 -0.00000 0.00001 2.73657 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45365 -0.00000 0.00001 -0.00001 -0.00001 2.45364 R11 2.60117 0.00001 0.00001 0.00000 0.00001 2.60118 R12 2.49969 -0.00001 -0.00000 -0.00001 -0.00001 2.49968 R13 2.50120 0.00001 0.00001 -0.00000 0.00000 2.50121 R14 2.55593 0.00002 0.00000 0.00001 0.00001 2.55595 R15 2.19711 0.00001 0.00000 -0.00000 0.00000 2.19711 R16 2.94778 0.00000 0.00000 0.00001 0.00001 2.94779 R17 2.92115 -0.00001 -0.00000 0.00000 -0.00000 2.92115 R18 2.89783 -0.00002 -0.00001 -0.00002 -0.00003 2.89780 R19 2.89054 -0.00001 -0.00001 -0.00001 -0.00002 2.89052 R20 2.84345 -0.00000 0.00000 -0.00001 -0.00001 2.84344 R21 2.06799 0.00001 -0.00000 0.00001 0.00001 2.06799 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63657 -0.00003 -0.00000 -0.00002 -0.00002 2.63655 R25 2.63851 0.00001 0.00000 0.00001 0.00001 2.63852 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61651 0.00001 0.00000 0.00001 0.00001 2.61652 R30 2.62896 -0.00001 -0.00000 -0.00001 -0.00001 2.62896 R31 2.04878 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59450 0.00001 -0.00000 0.00001 0.00001 2.59452 R33 2.77721 0.00001 -0.00000 0.00002 0.00002 2.77722 R34 2.62019 -0.00001 -0.00000 -0.00001 -0.00001 2.62018 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61848 0.00001 0.00000 0.00001 0.00001 2.61849 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04870 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04212 -0.00001 -0.00000 -0.00001 -0.00001 2.04211 R40 2.65108 0.00002 0.00000 0.00002 0.00003 2.65110 R41 2.65012 -0.00002 -0.00000 -0.00002 -0.00002 2.65010 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00001 0.00000 -0.00000 0.00000 2.61609 R44 2.05017 -0.00001 -0.00000 -0.00001 -0.00002 2.05015 R45 2.61782 0.00001 0.00000 0.00000 0.00001 2.61783 R46 2.04864 0.00001 -0.00000 0.00001 0.00001 2.04864 R47 2.65018 -0.00001 -0.00000 -0.00001 -0.00001 2.65016 R48 2.04981 -0.00000 -0.00000 -0.00000 -0.00000 2.04980 R49 2.64789 -0.00000 0.00000 -0.00001 -0.00001 2.64788 R50 2.05007 -0.00001 -0.00000 -0.00000 -0.00000 2.05007 R51 2.69912 0.00000 -0.00000 0.00001 0.00001 2.69912 A1 1.56377 -0.00000 -0.00000 -0.00001 -0.00001 1.56376 A2 1.86920 0.00001 -0.00001 0.00003 0.00002 1.86922 A3 2.09768 0.00001 0.00002 0.00000 0.00002 2.09770 A4 1.91096 -0.00000 -0.00000 -0.00000 -0.00000 1.91096 A5 2.27383 -0.00000 -0.00002 0.00000 -0.00001 2.27382 A6 1.95560 0.00001 -0.00001 0.00003 0.00002 1.95562 A7 1.79349 0.00001 0.00000 0.00001 0.00002 1.79351 A8 1.79147 -0.00000 -0.00001 0.00001 0.00000 1.79147 A9 1.87373 0.00000 -0.00001 -0.00001 -0.00002 1.87371 A10 1.90491 -0.00000 -0.00000 -0.00000 -0.00000 1.90490 A11 1.93163 0.00000 0.00001 0.00001 0.00002 1.93165 A12 1.91956 -0.00000 -0.00000 0.00002 0.00002 1.91957 A13 1.90864 -0.00000 -0.00000 -0.00001 -0.00001 1.90863 A14 1.92474 0.00000 -0.00000 0.00000 0.00000 1.92474 A15 1.94172 0.00001 0.00001 -0.00001 -0.00000 1.94171 A16 1.96973 -0.00000 -0.00000 -0.00001 -0.00001 1.96972 A17 1.85530 -0.00000 -0.00001 0.00002 0.00001 1.85531 A18 1.92037 -0.00001 -0.00000 -0.00001 -0.00001 1.92036 A19 1.90043 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87274 0.00000 0.00000 0.00002 0.00002 1.87276 A21 1.94435 -0.00001 0.00000 -0.00001 -0.00001 1.94434 A22 1.89327 0.00000 0.00001 -0.00001 -0.00001 1.89326 A23 1.87754 0.00000 -0.00001 0.00001 0.00000 1.87754 A24 1.89621 0.00000 0.00000 -0.00001 -0.00000 1.89620 A25 1.94576 0.00000 0.00000 0.00002 0.00002 1.94578 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00001 0.00001 2.14682 A28 2.10646 0.00000 0.00001 -0.00000 0.00000 2.10646 A29 2.02991 -0.00000 -0.00000 -0.00001 -0.00001 2.02990 A30 1.92521 0.00000 0.00001 -0.00000 0.00001 1.92522 A31 1.93061 0.00000 0.00000 0.00001 0.00001 1.93062 A32 1.92005 -0.00000 -0.00000 0.00000 -0.00000 1.92005 A33 1.89955 -0.00000 -0.00000 -0.00000 -0.00000 1.89955 A34 1.89650 -0.00000 -0.00000 -0.00001 -0.00002 1.89648 A35 1.89118 -0.00000 -0.00000 -0.00000 -0.00000 1.89118 A36 1.98261 -0.00000 0.00000 -0.00001 -0.00001 1.98260 A37 2.10893 0.00000 -0.00000 0.00001 0.00001 2.10894 A38 2.19136 0.00000 0.00000 -0.00000 0.00000 2.19136 A39 2.08247 -0.00001 -0.00000 -0.00001 -0.00001 2.08245 A40 2.04283 0.00000 0.00000 -0.00000 -0.00000 2.04283 A41 2.15789 0.00001 0.00000 0.00001 0.00001 2.15790 A42 2.13397 -0.00000 0.00000 -0.00000 -0.00000 2.13397 A43 2.05646 0.00001 0.00001 0.00001 0.00002 2.05648 A44 2.09272 -0.00001 -0.00001 -0.00000 -0.00002 2.09270 A45 2.00058 -0.00001 0.00000 -0.00003 -0.00003 2.00055 A46 2.07736 -0.00002 0.00002 -0.00007 -0.00005 2.07731 A47 2.20525 0.00004 -0.00002 0.00011 0.00009 2.20533 A48 2.04863 -0.00000 -0.00000 -0.00000 -0.00000 2.04863 A49 2.11054 0.00000 0.00000 -0.00000 0.00000 2.11054 A50 2.12401 0.00000 -0.00000 0.00000 0.00000 2.12401 A51 2.06651 0.00000 -0.00000 0.00001 0.00001 2.06652 A52 2.12155 -0.00000 -0.00000 -0.00000 -0.00001 2.12154 A53 2.09513 -0.00000 0.00000 -0.00001 -0.00000 2.09512 A54 1.92684 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 -3.14005 D97 3.14074 0.00000 0.00000 -0.00000 0.00000 3.14074 D98 -0.00231 0.00000 0.00000 0.00000 0.00001 -0.00231 D99 -0.00211 -0.00000 -0.00000 0.00000 0.00000 -0.00211 D100 3.13802 0.00000 -0.00000 0.00001 0.00000 3.13803 D101 -3.13985 -0.00000 -0.00006 0.00000 -0.00006 -3.13991 D102 0.00475 -0.00000 -0.00013 0.00001 -0.00011 0.00464 D103 0.00137 -0.00000 -0.00004 -0.00003 -0.00007 0.00130 D104 -3.13722 -0.00000 -0.00011 -0.00002 -0.00013 -3.13734 D105 3.14028 0.00000 0.00005 -0.00001 0.00004 3.14032 D106 -0.00002 -0.00000 0.00004 0.00000 0.00004 0.00002 D107 -0.00095 0.00000 0.00004 0.00002 0.00005 -0.00090 D108 -3.14125 0.00000 0.00002 0.00003 0.00005 -3.14120 D109 -0.00086 0.00000 0.00002 0.00002 0.00004 -0.00082 D110 -3.14099 0.00000 -0.00001 0.00001 0.00000 -3.14099 D111 3.13778 0.00000 0.00008 0.00001 0.00010 3.13787 D112 -0.00235 0.00000 0.00006 -0.00000 0.00006 -0.00229 D113 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 D114 -3.14095 -0.00000 -0.00002 0.00001 -0.00001 -3.14097 D115 3.14031 0.00000 0.00001 -0.00001 -0.00001 3.14030 D116 -0.00067 0.00000 -0.00001 -0.00001 -0.00001 -0.00068 D117 -0.00009 0.00000 0.00001 -0.00000 0.00001 -0.00008 D118 -3.14128 0.00000 0.00000 -0.00001 -0.00001 -3.14129 D119 3.14004 0.00000 0.00004 0.00001 0.00005 3.14009 D120 -0.00115 0.00000 0.00003 0.00000 0.00003 -0.00112 D121 0.00051 -0.00000 -0.00002 -0.00001 -0.00002 0.00048 D122 -3.14149 -0.00000 -0.00001 -0.00000 -0.00001 -3.14149 D123 3.14148 -0.00000 -0.00000 -0.00001 -0.00002 3.14147 D124 -0.00051 -0.00000 0.00001 -0.00001 -0.00000 -0.00051 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.004590 0.000006 NO RMS Displacement 0.000678 0.000004 NO Predicted change in Energy=-2.905165D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750853 -1.704902 2.563384 2 9 0 -3.564357 -1.130400 1.730908 3 9 0 -6.999402 -1.092523 -1.440585 4 8 0 -0.863890 0.290591 -1.251938 5 7 0 -2.132112 2.032762 0.736258 6 7 0 1.549993 -1.021068 0.229446 7 7 0 -1.829638 2.737490 -0.374238 8 7 0 -3.509693 3.732461 0.749160 9 7 0 8.653983 0.924646 -1.676197 10 6 0 -1.554233 -0.209159 -0.135631 11 6 0 -0.884881 -1.562027 0.258081 12 6 0 -1.431908 0.799511 1.029331 13 6 0 -3.029654 -0.452062 -0.475638 14 6 0 -0.803272 -2.509573 -0.939906 15 6 0 0.479085 -1.383626 0.867868 16 6 0 -3.962379 -0.896567 0.461929 17 6 0 -3.507525 -0.236927 -1.769798 18 6 0 2.650403 -0.967785 1.054652 19 6 0 -5.297353 -1.119206 0.169686 20 6 0 -4.838951 -0.446669 -2.114332 21 6 0 -3.135298 2.636402 1.389747 22 6 0 2.402369 -1.307715 2.361534 23 6 0 -5.712761 -0.884773 -1.132224 24 6 0 3.946544 -0.567000 0.489635 25 6 0 -2.685632 3.744670 -0.323295 26 6 0 5.114212 -0.539555 1.266770 27 6 0 4.026732 -0.200285 -0.861565 28 6 0 6.325228 -0.156997 0.715782 29 6 0 5.232866 0.183867 -1.424335 30 6 0 6.391485 0.207936 -0.636689 31 6 0 7.638722 0.603000 -1.209757 32 1 0 -1.526693 -2.011404 1.022090 33 1 0 -0.374411 1.029628 1.182732 34 1 0 -1.848335 0.395924 1.952202 35 1 0 -0.147615 -2.094643 -1.706875 36 1 0 -1.794360 -2.669962 -1.371948 37 1 0 -0.404368 -3.477228 -0.624924 38 1 0 -1.064659 1.244529 -1.310278 39 1 0 -2.801089 0.097707 -2.521052 40 1 0 -5.984677 -1.463092 0.933346 41 1 0 -5.197488 -0.276587 -3.123216 42 1 0 -3.548118 2.253468 2.312757 43 1 0 3.085231 -1.346560 3.198178 44 1 0 -2.706362 4.510633 -1.086474 45 1 0 5.084165 -0.821631 2.313922 46 1 0 3.124885 -0.220820 -1.462824 47 1 0 7.222093 -0.139898 1.325646 48 1 0 5.283860 0.466238 -2.470550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432167 0.000000 3 F 8.744897 4.675397 0.000000 4 O 4.598485 4.267213 6.292305 0.000000 5 N 5.061621 3.611959 6.180337 2.931973 0.000000 6 N 2.559984 5.331315 8.711272 3.121182 4.810471 7 N 5.918057 4.733018 6.521699 2.773146 1.349568 8 N 7.142029 4.961273 6.344567 4.780286 2.187892 9 N 9.346017 12.849880 15.784580 9.548400 11.108002 10 C 3.851669 2.893657 5.668606 1.404444 2.473932 11 C 2.830276 3.087897 6.363432 2.390145 3.834937 12 C 3.659214 2.960423 6.377873 2.405375 1.448132 13 C 5.009740 2.369577 4.135241 2.417583 2.906651 14 C 3.916100 4.081538 6.375793 2.818148 5.020771 15 C 1.746954 4.142268 7.832079 3.016648 4.302020 16 C 5.223416 1.350335 3.589076 3.734611 3.464982 17 C 6.250216 3.613373 3.610212 2.745043 3.650146 18 C 2.535332 6.253560 9.967974 4.387952 5.654831 19 C 6.530974 2.332555 2.343215 4.864580 4.502738 20 C 7.396627 4.108278 2.353425 4.133810 4.647625 21 C 5.943611 3.806479 6.070170 4.200074 1.340825 22 C 1.710558 6.002579 10.143753 5.126423 5.861897 23 C 7.490556 3.587965 1.339288 4.990728 4.982397 24 C 3.975890 7.633598 11.127249 5.187371 6.615863 25 C 7.059757 5.362668 6.576883 4.013948 2.087981 26 C 4.698738 8.711032 12.424781 6.539934 7.707624 27 C 4.972477 8.075312 11.077318 4.930673 6.743211 28 C 6.073163 9.989089 13.530370 7.466973 8.736251 29 C 6.289499 9.437902 12.298692 6.100127 7.894902 30 C 6.761371 10.320632 13.477881 7.281883 8.824210 31 C 8.185704 11.711583 14.737801 8.508455 10.064810 32 H 2.767082 2.330379 6.071215 3.302982 4.099208 33 H 3.263445 3.891269 7.434771 2.591020 2.072469 34 H 3.397468 2.307242 6.345075 3.353616 2.058711 35 H 4.381125 4.941887 6.929801 2.531671 5.190626 36 H 4.785007 3.889841 5.439254 3.105649 5.164709 37 H 3.826354 4.587274 7.060212 3.847177 5.932782 38 H 5.196199 4.597563 6.379653 0.976580 2.439072 39 H 6.458884 4.491101 4.495541 2.323918 3.847341 40 H 6.934180 2.569968 2.608167 5.837236 5.205967 41 H 8.352261 5.192170 2.596901 4.754308 5.442899 42 H 5.849159 3.433566 6.098737 4.874938 2.130525 43 H 2.445546 6.812975 11.103265 6.170847 6.685921 44 H 7.994165 6.363571 7.067598 4.607693 3.129211 45 H 4.429446 8.673649 12.656315 7.023657 7.919043 46 H 4.903966 7.468147 10.161769 4.026952 6.127855 47 H 6.771867 10.839412 14.519313 8.497787 9.621278 48 H 7.113543 9.924336 12.424536 6.269824 8.230082 6 7 8 9 10 6 N 0.000000 7 N 5.090491 0.000000 8 N 6.961793 2.252682 0.000000 9 N 7.608151 10.718573 12.716965 0.000000 10 C 3.229350 2.969094 4.488100 10.385882 0.000000 11 C 2.494407 4.447273 5.929789 10.045642 1.559902 12 C 3.584140 2.425687 3.605258 10.443215 1.545806 13 C 4.668412 3.409334 4.386434 11.825567 1.533451 14 C 3.020080 5.376343 7.010039 10.088393 2.550040 15 C 1.298412 4.884324 6.488358 8.867319 2.553580 16 C 5.518677 4.295827 4.659971 12.925208 2.574640 17 C 5.494574 3.689180 4.701192 12.217213 2.546885 18 C 1.376484 5.986782 7.754510 6.861618 4.435229 19 C 6.848310 5.214883 5.202902 14.220562 3.864240 20 C 6.829483 4.714103 5.237523 13.569515 3.842010 21 C 6.056017 2.196955 1.323582 12.301109 3.594963 22 C 2.313982 6.462044 7.934457 7.769774 4.805972 23 C 7.390556 5.364138 5.450868 14.490454 4.329319 24 C 2.453026 6.710455 8.610934 5.392200 5.547753 25 C 6.399867 1.322774 1.352548 11.763067 4.116800 26 C 3.743201 7.851686 9.637934 4.830624 6.822320 27 C 2.828114 6.570013 8.652088 4.831206 5.627986 28 C 4.877091 8.721699 10.576137 3.509218 7.925500 29 C 4.213125 7.583050 9.682403 3.509449 6.919534 30 C 5.069584 8.605485 10.600763 2.590975 7.972419 31 C 6.463864 9.741867 11.743851 1.162660 9.291059 32 H 3.327919 4.959183 6.082661 10.933769 2.142233 33 H 2.969418 2.731050 4.162125 9.470818 2.159782 34 H 4.065020 3.300849 3.916619 11.124006 2.193552 35 H 2.789941 5.287214 7.161761 9.305115 2.828857 36 H 4.058080 5.498837 6.959346 11.053581 2.764362 37 H 3.253028 6.380984 7.969365 10.125976 3.498839 38 H 3.786830 1.921014 4.050837 9.730787 1.932016 39 H 5.267714 3.538500 4.940430 11.515915 2.709068 40 H 7.580376 6.051365 5.757886 15.059926 4.726932 41 H 7.571201 5.289986 5.823780 13.978558 4.712060 42 H 6.407301 3.226050 2.152611 12.906153 4.004337 43 H 3.358016 7.321035 8.676818 7.741377 5.825170 44 H 7.102670 2.102371 2.149522 11.927469 4.950549 45 H 4.107943 8.227650 9.851022 5.631531 7.102378 46 H 2.446316 5.872300 8.033612 5.650535 4.863715 47 H 5.843872 9.648979 11.423604 3.492081 8.897418 48 H 4.841882 7.755963 9.917727 3.492688 7.257240 11 12 13 14 15 11 C 0.000000 12 C 2.543801 0.000000 13 C 2.523968 2.526689 0.000000 14 C 1.529600 3.901680 3.066866 0.000000 15 C 1.504683 2.905865 3.870926 2.486010 0.000000 16 C 3.155215 3.098694 1.395204 3.814038 4.486493 17 C 3.570217 3.635590 1.396243 3.628584 4.915818 18 C 3.672314 4.448510 5.905151 4.275891 2.218656 19 C 4.435517 4.400242 2.450303 4.833330 5.824484 20 C 4.744158 4.800367 2.441087 4.682046 6.168705 21 C 4.896106 2.530930 3.609631 6.111193 5.431091 22 C 3.910909 4.573494 6.187775 4.756060 2.436354 23 C 5.069521 5.082798 2.795963 5.174944 6.525963 24 C 4.938256 5.575516 7.043600 5.327094 3.582347 25 C 5.633980 3.474965 4.213563 6.560414 6.142778 26 C 6.168632 6.685893 8.328637 6.615664 4.728211 27 C 5.218419 5.862749 7.071415 5.354240 4.120319 28 C 7.359978 7.822173 9.435060 7.687095 5.975378 29 C 6.580692 7.128724 8.341083 6.627538 5.505421 30 C 7.541809 8.020664 9.445601 7.696838 6.305016 31 C 8.915925 9.344970 10.745526 9.001567 7.715155 32 H 1.094336 2.812522 2.633178 2.149636 2.107376 33 H 2.798613 1.093063 3.463512 4.149151 2.579029 34 H 2.762582 1.089947 2.830018 4.230645 3.124014 35 H 2.165247 4.184777 3.538385 1.091006 2.743647 36 H 2.170638 4.234945 2.692286 1.092996 3.440929 37 H 2.163004 4.699244 4.008247 1.093022 2.718840 38 H 3.220066 2.409706 2.726949 3.781373 3.746287 39 H 3.761668 3.869419 2.130306 3.645436 4.943548 40 H 5.145258 5.084908 3.426307 5.608132 6.464582 41 H 5.628863 5.707996 3.426363 5.390937 7.026932 42 H 5.086504 2.870456 3.919674 6.387531 5.615561 43 H 4.944936 5.451061 7.189497 5.796274 3.496243 44 H 6.480958 4.457947 5.010587 7.275061 6.979170 45 H 6.356429 6.836482 8.587915 6.935306 4.859390 46 H 4.564929 5.293040 6.237496 4.576271 3.712748 47 H 8.299710 8.709881 10.413472 8.669174 6.872014 48 H 7.043625 7.580355 8.598689 6.946330 6.136195 16 17 18 19 20 16 C 0.000000 17 C 2.371207 0.000000 18 C 6.639675 6.814085 0.000000 19 C 1.384605 2.782714 7.998308 0.000000 20 C 2.758244 1.391183 8.148893 2.424701 0.000000 21 C 3.745234 4.286876 6.824720 4.501958 4.968535 22 C 6.654890 7.289812 1.372959 8.007837 8.556372 23 C 2.367552 2.385219 8.644758 1.386540 1.385646 24 C 7.915835 7.795969 1.469644 9.265902 9.164063 25 C 4.877267 4.315205 7.251154 5.542689 5.041024 26 C 9.119196 9.145856 2.509726 10.485241 10.512180 27 C 8.127874 7.588891 2.480972 9.425840 8.957146 28 C 10.317280 10.142364 3.778432 11.675122 11.520953 29 C 9.448696 8.757331 3.760424 10.729605 10.115096 30 C 10.470405 9.973577 4.270672 11.791542 11.346128 31 C 11.816463 11.191870 5.698968 13.122915 12.554378 32 H 2.736642 3.855789 4.305616 3.967428 4.822509 33 H 4.135613 4.487539 3.627061 5.466179 5.743014 34 H 2.891475 4.123919 4.785807 4.167578 5.117661 35 H 4.548794 3.839800 4.089590 5.567114 4.989036 36 H 3.347887 3.002146 5.342445 4.129460 3.842356 37 H 4.527749 4.630321 4.295335 5.489352 5.573882 38 H 4.015195 2.893695 4.928378 5.068850 4.213305 39 H 3.351917 1.084165 6.606035 3.866818 2.148173 40 H 2.152411 3.866102 8.650125 1.083442 3.410886 41 H 3.842283 2.165476 8.917496 3.400468 1.084123 42 H 3.676941 4.782361 7.097955 4.362053 5.343792 43 H 7.573530 8.329257 2.219741 8.915782 9.582549 44 H 5.763067 4.862933 7.955654 6.323468 5.493566 45 H 9.234471 9.530782 2.744143 10.604821 10.872823 46 H 7.375000 6.639530 2.668478 8.625908 7.993633 47 H 11.243264 11.167628 4.653943 12.610782 12.545770 48 H 9.795387 8.847256 4.628019 11.020279 10.170132 21 22 23 24 25 21 C 0.000000 22 C 6.867765 0.000000 23 C 5.040072 8.845370 0.000000 24 C 7.824607 2.537153 9.799673 0.000000 25 C 2.089251 7.656543 5.590136 7.952176 0.000000 26 C 8.840602 3.023684 11.094940 1.402904 9.039936 27 C 8.025576 3.775357 9.767267 1.402373 7.804372 28 C 9.887309 4.406980 12.200737 2.424332 9.874122 29 C 9.162977 4.956747 11.001549 2.425223 8.751812 30 C 10.038102 5.215322 12.163566 2.801225 9.746832 31 C 11.268170 6.619996 13.434344 4.229540 10.828120 32 H 4.932026 4.210323 4.840820 5.685608 6.023752 33 H 3.201105 3.816184 6.125515 4.658354 3.870570 34 H 2.644310 4.597654 5.107608 6.053672 4.134375 35 H 6.395163 4.865555 5.724060 4.890857 6.515627 36 H 6.130463 5.779892 4.312568 6.391082 6.560605 37 H 6.992379 4.637186 5.929353 5.351832 7.579641 38 H 3.676274 5.658307 5.115710 5.624365 3.138852 39 H 4.674507 7.272609 3.372231 7.418667 4.259554 40 H 5.013294 8.509196 2.162167 9.981433 6.291552 41 H 5.753691 9.428868 2.144632 9.836176 5.506313 42 H 1.081206 6.934890 5.138300 8.212721 3.149022 43 H 7.604564 1.080640 9.816838 2.947165 8.463111 44 H 3.135028 8.475911 6.176644 8.516316 1.081467 45 H 8.965025 2.725908 11.333734 2.164958 9.390195 46 H 7.449213 4.040927 8.868716 2.146406 7.126411 47 H 10.723223 5.066221 13.187359 3.407426 10.769024 48 H 9.512819 5.899062 11.159840 3.408620 8.880969 26 27 28 29 30 26 C 0.000000 27 C 2.414027 0.000000 28 C 1.384377 2.788007 0.000000 29 C 2.789169 1.385295 2.426838 0.000000 30 C 2.411084 2.410242 1.402406 1.401200 0.000000 31 C 3.716419 3.716582 2.451644 2.451502 1.428315 32 H 6.806454 6.137494 8.073742 7.516372 8.388954 33 H 5.709149 5.006186 6.819919 6.241287 7.054277 34 H 7.058470 6.541342 8.285022 7.847890 8.639000 35 H 6.240808 4.661364 7.177843 5.849873 7.014769 36 H 7.696092 6.343887 8.752219 7.584787 8.708097 37 H 6.531703 5.516249 7.622919 6.769127 7.730730 38 H 6.928389 5.311411 7.789713 6.387240 7.557931 39 H 8.798050 7.032911 9.686673 8.108924 9.384369 40 H 11.142236 10.249131 12.380912 11.580345 12.586767 41 H 11.210365 9.497743 12.145995 10.577830 11.862625 42 H 9.161388 8.571790 10.288034 9.764978 10.567835 43 H 2.915194 4.322254 4.251463 5.321858 5.296601 44 H 9.602267 8.220577 10.324947 9.048005 10.074042 45 H 1.084895 3.404108 2.129796 3.873978 3.387507 46 H 3.392595 1.084095 3.872027 2.146820 3.396616 47 H 2.146242 3.872709 1.084709 3.409435 2.159088 48 H 3.874011 2.147896 3.409631 1.084850 2.157915 31 32 33 34 35 31 C 0.000000 32 H 9.788824 0.000000 33 H 8.373549 3.255985 0.000000 34 H 10.002256 2.600729 1.779358 0.000000 35 H 8.255389 3.058763 4.261729 4.741753 0.000000 36 H 9.986072 2.497351 4.714830 4.522450 1.776215 37 H 9.037787 2.474047 4.855953 4.871132 1.774283 38 H 8.727572 4.031689 2.595713 3.460933 3.485445 39 H 10.533968 4.315818 4.524960 4.583304 3.536977 40 H 13.944842 4.492454 6.144179 4.647939 6.437462 41 H 13.007817 5.802404 6.596170 6.117922 5.550907 42 H 11.843882 4.892966 3.584293 2.543567 6.828392 43 H 6.630608 5.142686 4.655901 5.378548 5.922032 44 H 11.059185 6.955187 4.764944 5.186578 7.110679 45 H 4.579481 6.840163 5.873909 7.047896 6.720036 46 H 4.595373 5.569395 4.561542 6.064297 3.778892 47 H 2.674649 8.951868 7.687333 9.107818 8.205474 48 H 2.674637 8.044928 6.758692 8.392490 6.053282 36 37 38 39 40 36 H 0.000000 37 H 1.772513 0.000000 38 H 3.982400 4.816709 0.000000 39 H 3.161319 4.703162 2.407564 0.000000 40 H 4.932512 6.133906 6.047449 4.950170 0.000000 41 H 4.514030 6.281685 4.762438 2.499085 4.299204 42 H 6.394755 7.166172 4.506874 5.345191 4.653216 43 H 6.815267 5.597603 6.652932 8.333323 9.349132 44 H 7.243907 8.325751 3.662337 4.641217 7.107208 45 H 8.019731 6.768531 7.430470 9.295127 11.173036 46 H 5.495956 4.874618 4.441035 6.028140 9.500999 47 H 9.745495 8.550170 8.805396 10.738609 13.278687 48 H 7.819455 7.163323 6.500435 8.093501 11.928484 41 42 43 44 45 41 H 0.000000 42 H 6.218633 0.000000 43 H 10.474173 7.599046 0.000000 44 H 5.768144 4.166308 9.284800 0.000000 45 H 11.643536 9.163654 2.247931 10.034344 0.000000 46 H 8.486572 8.056431 4.795186 7.518759 4.296925 47 H 13.193069 11.077005 4.698514 11.225863 2.451976 48 H 10.527887 10.201865 6.344658 9.061812 4.958797 46 47 48 46 H 0.000000 47 H 4.956736 0.000000 48 H 2.479664 4.305260 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758775 0.0623973 0.0596431 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5710835067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000025 -0.000032 0.000011 Rot= 1.000000 -0.000005 -0.000002 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= 41626875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3099 385. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1910. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 3371 2492. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091599 A.U. after 6 cycles NFock= 6 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 0.000016282 -0.000005577 0.000015751 2 9 0.000004118 -0.000002378 0.000002420 3 9 0.000001796 0.000002069 -0.000001458 4 8 -0.000010610 0.000010705 0.000008937 5 7 0.000007071 0.000000314 -0.000007887 6 7 -0.000009798 -0.000007557 -0.000002084 7 7 -0.000008791 0.000003703 0.000015946 8 7 -0.000006928 0.000004242 0.000011223 9 7 0.000006244 0.000004099 -0.000001019 10 6 -0.000008259 0.000007710 -0.000011669 11 6 0.000003203 -0.000006241 -0.000004525 12 6 -0.000004515 -0.000009592 0.000006482 13 6 0.000009339 -0.000002859 0.000030081 14 6 -0.000001164 0.000012397 0.000005270 15 6 -0.000003968 0.000006237 -0.000020894 16 6 0.000010948 0.000006353 -0.000019216 17 6 -0.000004077 0.000001795 -0.000005163 18 6 0.000019595 0.000001193 0.000005532 19 6 -0.000008759 -0.000001960 -0.000007356 20 6 0.000011759 0.000006699 -0.000004497 21 6 -0.000003501 -0.000003063 0.000009094 22 6 -0.000011808 -0.000003055 -0.000011422 23 6 -0.000008222 -0.000005158 0.000014424 24 6 -0.000009549 -0.000002554 -0.000007211 25 6 0.000012248 -0.000004444 -0.000012790 26 6 -0.000004608 -0.000002862 -0.000001378 27 6 0.000000385 -0.000002680 0.000015300 28 6 0.000009798 0.000003025 -0.000008692 29 6 0.000002313 0.000005413 -0.000009707 30 6 -0.000003479 -0.000001411 0.000009142 31 6 -0.000005454 0.000000946 -0.000003117 32 1 -0.000004481 -0.000004256 -0.000003669 33 1 0.000000006 -0.000001540 -0.000000272 34 1 0.000002373 -0.000001738 0.000002693 35 1 0.000000004 -0.000000160 -0.000003950 36 1 -0.000000064 -0.000000993 -0.000004025 37 1 0.000002915 -0.000000399 -0.000004707 38 1 0.000004492 -0.000006090 0.000000508 39 1 -0.000004679 0.000003053 -0.000002431 40 1 0.000001345 -0.000000680 -0.000001092 41 1 0.000000415 0.000003640 0.000001614 42 1 0.000003544 -0.000008534 0.000003113 43 1 -0.000007146 -0.000005338 -0.000000980 44 1 -0.000001664 0.000002664 0.000007022 45 1 0.000004165 0.000001871 -0.000001777 46 1 -0.000001388 0.000001669 -0.000002626 47 1 -0.000002379 -0.000001427 -0.000002490 48 1 0.000000933 0.000002748 0.000003553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030081 RMS 0.000007307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016795 RMS 0.000003815 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 22 23 DE= -4.03D-08 DEPred=-2.91D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.10D-03 DXMaxT set to 6.70D-02 ITU= 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00000 0.00146 0.00281 0.00366 0.00542 Eigenvalues --- 0.00616 0.00994 0.01258 0.01371 0.01511 Eigenvalues --- 0.01780 0.01800 0.01910 0.02049 0.02074 Eigenvalues --- 0.02095 0.02135 0.02144 0.02169 0.02179 Eigenvalues --- 0.02183 0.02194 0.02202 0.02213 0.02216 Eigenvalues --- 0.02237 0.02246 0.02269 0.02276 0.02287 Eigenvalues --- 0.02438 0.02510 0.02530 0.02912 0.03874 Eigenvalues --- 0.04694 0.04924 0.05007 0.05491 0.05622 Eigenvalues --- 0.05694 0.05773 0.05938 0.06522 0.06722 Eigenvalues --- 0.06995 0.08127 0.08936 0.09387 0.12403 Eigenvalues --- 0.14815 0.15568 0.15807 0.15990 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16013 0.16023 Eigenvalues --- 0.16062 0.16169 0.16250 0.16673 0.17064 Eigenvalues --- 0.17767 0.18875 0.19894 0.21993 0.22209 Eigenvalues --- 0.22677 0.23098 0.23187 0.23632 0.24066 Eigenvalues --- 0.24133 0.24369 0.24782 0.24982 0.25017 Eigenvalues --- 0.25126 0.25336 0.25868 0.26298 0.26586 Eigenvalues --- 0.27666 0.28499 0.28925 0.29514 0.31107 Eigenvalues --- 0.32024 0.33388 0.33897 0.34440 0.34469 Eigenvalues --- 0.34511 0.34674 0.34789 0.35086 0.35386 Eigenvalues --- 0.35406 0.35443 0.35451 0.35494 0.35525 Eigenvalues --- 0.35597 0.35741 0.35860 0.36133 0.36193 Eigenvalues --- 0.37876 0.41277 0.41980 0.42759 0.42932 Eigenvalues --- 0.42952 0.43737 0.45238 0.46147 0.46570 Eigenvalues --- 0.46720 0.47228 0.47543 0.47704 0.47796 Eigenvalues --- 0.48331 0.48971 0.50025 0.52415 0.53157 Eigenvalues --- 0.53194 0.55513 0.56514 0.57444 0.61947 Eigenvalues --- 0.64183 0.66100 1.27279 Eigenvalue 1 is 3.71D-07 Eigenvector: D92 D91 D90 D89 D63 1 -0.49715 -0.49228 -0.45995 -0.45508 -0.08734 D65 D67 D64 D66 D102 1 -0.08726 -0.08028 -0.07692 -0.07684 -0.07051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-7.65583212D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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: 1.85535 -0.05154 -1.24023 0.43642 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00131098 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30127 0.00001 0.00005 0.00006 0.00012 3.30138 R2 3.23249 -0.00001 -0.00002 -0.00002 -0.00004 3.23244 R3 2.55176 0.00000 0.00001 0.00002 0.00003 2.55179 R4 2.53089 -0.00000 -0.00001 -0.00001 -0.00002 2.53087 R5 2.65402 -0.00001 -0.00002 -0.00003 -0.00005 2.65396 R6 1.84547 -0.00001 -0.00001 -0.00002 -0.00003 1.84544 R7 2.55031 -0.00001 -0.00002 -0.00000 -0.00003 2.55029 R8 2.73657 0.00000 0.00001 -0.00002 -0.00001 2.73656 R9 2.53379 -0.00000 0.00001 0.00001 0.00002 2.53381 R10 2.45364 -0.00000 0.00001 -0.00003 -0.00002 2.45362 R11 2.60118 0.00001 0.00001 0.00002 0.00003 2.60121 R12 2.49968 -0.00001 -0.00001 -0.00001 -0.00001 2.49967 R13 2.50121 0.00001 0.00001 -0.00001 0.00000 2.50121 R14 2.55595 0.00001 0.00002 0.00002 0.00004 2.55599 R15 2.19711 0.00001 0.00001 -0.00000 0.00001 2.19711 R16 2.94779 0.00000 0.00002 0.00003 0.00005 2.94784 R17 2.92115 -0.00000 0.00000 -0.00001 -0.00000 2.92115 R18 2.89780 -0.00002 -0.00004 -0.00002 -0.00007 2.89774 R19 2.89052 -0.00001 -0.00003 -0.00001 -0.00004 2.89049 R20 2.84344 -0.00000 -0.00001 -0.00001 -0.00002 2.84342 R21 2.06799 0.00000 0.00000 0.00001 0.00001 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00001 2.05970 R24 2.63655 -0.00002 -0.00003 -0.00003 -0.00006 2.63650 R25 2.63852 0.00001 0.00002 0.00002 0.00004 2.63856 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06171 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00001 2.06552 R29 2.61652 0.00001 0.00000 0.00002 0.00002 2.61655 R30 2.62896 -0.00001 -0.00001 -0.00002 -0.00003 2.62892 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59452 -0.00000 0.00000 -0.00001 -0.00001 2.59451 R33 2.77722 -0.00000 0.00000 -0.00002 -0.00002 2.77721 R34 2.62018 -0.00001 -0.00001 -0.00002 -0.00002 2.62016 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61849 0.00001 0.00002 0.00002 0.00004 2.61853 R37 2.04870 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04211 -0.00000 -0.00001 0.00001 0.00000 2.04211 R40 2.65110 0.00000 0.00002 -0.00001 0.00001 2.65111 R41 2.65010 -0.00001 -0.00002 -0.00001 -0.00003 2.65007 R42 2.04368 0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00001 0.00001 0.00001 0.00002 2.61611 R44 2.05015 -0.00000 -0.00002 0.00001 -0.00001 2.05015 R45 2.61783 0.00000 0.00000 0.00001 0.00001 2.61784 R46 2.04864 0.00000 0.00000 0.00000 0.00001 2.04865 R47 2.65016 -0.00001 -0.00001 -0.00001 -0.00002 2.65014 R48 2.04980 -0.00000 -0.00001 -0.00000 -0.00001 2.04979 R49 2.64788 -0.00000 0.00000 -0.00000 -0.00000 2.64788 R50 2.05007 -0.00000 -0.00001 -0.00000 -0.00001 2.05006 R51 2.69912 0.00000 -0.00000 0.00001 0.00001 2.69913 A1 1.56376 -0.00000 -0.00001 -0.00001 -0.00002 1.56374 A2 1.86922 0.00001 -0.00001 0.00009 0.00008 1.86930 A3 2.09770 0.00000 0.00005 -0.00004 0.00002 2.09772 A4 1.91096 0.00000 -0.00000 0.00000 0.00000 1.91096 A5 2.27382 -0.00000 -0.00004 0.00002 -0.00002 2.27380 A6 1.95562 0.00000 -0.00000 0.00002 0.00002 1.95564 A7 1.79351 0.00001 0.00001 0.00000 0.00001 1.79352 A8 1.79147 -0.00000 -0.00001 -0.00000 -0.00001 1.79146 A9 1.87371 0.00000 -0.00002 0.00002 0.00000 1.87371 A10 1.90490 -0.00000 -0.00001 0.00001 -0.00001 1.90490 A11 1.93165 0.00000 0.00004 -0.00003 0.00001 1.93165 A12 1.91957 -0.00000 -0.00000 -0.00000 -0.00001 1.91957 A13 1.90863 -0.00000 -0.00002 0.00000 -0.00002 1.90861 A14 1.92474 0.00000 0.00002 -0.00000 0.00001 1.92475 A15 1.94171 0.00001 0.00002 -0.00000 0.00002 1.94174 A16 1.96972 -0.00000 -0.00002 -0.00001 -0.00004 1.96969 A17 1.85531 -0.00000 -0.00003 0.00002 -0.00001 1.85529 A18 1.92036 -0.00000 -0.00003 -0.00002 -0.00005 1.92031 A19 1.90044 -0.00000 0.00002 -0.00000 0.00002 1.90045 A20 1.87276 0.00000 0.00004 0.00002 0.00007 1.87282 A21 1.94434 -0.00001 -0.00002 -0.00002 -0.00004 1.94430 A22 1.89326 0.00000 0.00001 -0.00004 -0.00003 1.89323 A23 1.87754 0.00000 -0.00001 0.00003 0.00002 1.87757 A24 1.89620 0.00000 -0.00002 -0.00000 -0.00002 1.89619 A25 1.94578 0.00000 0.00004 0.00002 0.00005 1.94583 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14682 0.00000 0.00001 0.00004 0.00005 2.14687 A28 2.10646 0.00000 0.00001 -0.00003 -0.00002 2.10644 A29 2.02990 -0.00000 -0.00002 -0.00001 -0.00003 2.02987 A30 1.92522 0.00000 0.00003 -0.00000 0.00003 1.92525 A31 1.93062 0.00000 0.00002 0.00002 0.00004 1.93066 A32 1.92005 -0.00000 -0.00002 0.00001 -0.00001 1.92004 A33 1.89955 -0.00000 -0.00000 0.00000 -0.00000 1.89955 A34 1.89648 -0.00000 -0.00003 -0.00002 -0.00005 1.89643 A35 1.89118 -0.00000 -0.00000 -0.00001 -0.00001 1.89116 A36 1.98260 -0.00000 -0.00000 -0.00002 -0.00002 1.98258 A37 2.10894 0.00000 0.00002 0.00002 0.00004 2.10898 A38 2.19136 0.00000 -0.00002 0.00000 -0.00002 2.19134 A39 2.08245 -0.00001 -0.00002 0.00000 -0.00002 2.08243 A40 2.04283 0.00000 -0.00000 -0.00002 -0.00002 2.04281 A41 2.15790 0.00001 0.00002 0.00002 0.00004 2.15794 A42 2.13397 -0.00000 0.00000 -0.00000 0.00000 2.13397 A43 2.05648 0.00001 0.00004 -0.00000 0.00004 2.05652 A44 2.09270 -0.00001 -0.00004 0.00000 -0.00004 2.09266 A45 2.00055 -0.00001 -0.00001 -0.00001 -0.00002 2.00052 A46 2.07731 -0.00001 0.00001 -0.00001 -0.00000 2.07731 A47 2.20533 0.00001 0.00000 0.00002 0.00002 2.20536 A48 2.04863 -0.00000 -0.00000 -0.00000 -0.00001 2.04863 A49 2.11054 0.00000 0.00001 -0.00002 -0.00000 2.11054 A50 2.12401 0.00000 -0.00001 0.00002 0.00001 2.12402 A51 2.06652 0.00000 0.00001 0.00001 0.00002 2.06654 A52 2.12154 -0.00000 -0.00001 -0.00000 -0.00001 2.12154 A53 2.09512 -0.00000 -0.00000 -0.00001 -0.00001 2.09511 A54 1.92684 -0.00000 0.00001 -0.00000 0.00000 1.92684 A55 2.14395 -0.00001 -0.00005 -0.00002 -0.00007 2.14388 A56 2.21237 0.00001 0.00004 0.00002 0.00007 2.21243 A57 1.92222 0.00001 0.00003 0.00002 0.00005 1.92226 A58 2.10643 -0.00001 -0.00003 -0.00002 -0.00005 2.10638 A59 2.25453 0.00000 0.00000 -0.00000 0.00000 2.25453 A60 2.06893 0.00000 0.00001 0.00002 0.00003 2.06896 A61 2.08482 -0.00000 0.00000 -0.00001 -0.00001 2.08481 A62 2.12944 -0.00000 -0.00001 -0.00001 -0.00003 2.12941 A63 2.12519 0.00001 0.00001 0.00000 0.00001 2.12520 A64 2.08538 -0.00001 -0.00000 0.00000 0.00000 2.08538 A65 2.07262 -0.00001 -0.00001 -0.00001 -0.00001 2.07261 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12293 0.00000 0.00001 0.00002 0.00003 2.12296 A68 2.15828 0.00000 -0.00000 -0.00002 -0.00002 2.15825 A69 2.10950 0.00000 0.00001 -0.00000 0.00001 2.10951 A70 2.10196 0.00000 -0.00002 -0.00000 -0.00002 2.10194 A71 2.07172 -0.00000 0.00001 0.00000 0.00001 2.07173 A72 2.11031 0.00001 0.00001 0.00001 0.00002 2.11033 A73 2.07357 -0.00000 0.00002 -0.00000 0.00001 2.07359 A74 2.09930 -0.00000 -0.00003 -0.00001 -0.00003 2.09927 A75 2.09102 0.00000 -0.00002 0.00001 -0.00001 2.09100 A76 2.09887 -0.00000 0.00001 -0.00001 0.00001 2.09887 A77 2.09330 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09017 -0.00000 -0.00001 -0.00000 -0.00002 2.09016 A79 2.10004 0.00000 0.00002 0.00001 0.00003 2.10007 A80 2.09297 -0.00000 -0.00000 -0.00001 -0.00001 2.09296 A81 2.09275 0.00000 0.00002 -0.00001 0.00001 2.09276 A82 2.09458 0.00000 -0.00001 0.00000 -0.00001 2.09457 A83 2.09586 -0.00000 -0.00001 0.00000 -0.00000 2.09585 A84 3.14157 -0.00000 -0.00001 -0.00004 -0.00005 3.14152 A85 3.14152 0.00000 0.00002 -0.00000 0.00002 3.14154 D1 0.00683 0.00000 0.00001 0.00024 0.00025 0.00708 D2 3.12382 0.00000 0.00003 0.00010 0.00014 3.12396 D3 -0.00388 -0.00000 0.00001 -0.00027 -0.00026 -0.00414 D4 3.13880 -0.00000 0.00003 -0.00008 -0.00005 3.13875 D5 -2.81057 0.00000 -0.00034 0.00056 0.00022 -2.81035 D6 -0.73056 0.00000 -0.00036 0.00057 0.00021 -0.73035 D7 1.39076 0.00000 -0.00032 0.00055 0.00023 1.39099 D8 3.10537 -0.00000 -0.00000 -0.00019 -0.00020 3.10517 D9 0.00011 -0.00000 -0.00015 0.00009 -0.00006 0.00005 D10 -0.98466 0.00000 0.00021 -0.00054 -0.00032 -0.98498 D11 1.10166 -0.00000 0.00019 -0.00057 -0.00038 1.10128 D12 -3.12208 -0.00000 0.00019 -0.00057 -0.00038 -3.12247 D13 2.11203 0.00000 0.00040 -0.00089 -0.00049 2.11154 D14 -2.08483 -0.00000 0.00037 -0.00092 -0.00055 -2.08538 D15 -0.02539 -0.00000 0.00037 -0.00092 -0.00055 -0.02595 D16 -0.00527 0.00000 0.00010 -0.00005 0.00005 -0.00522 D17 -3.13945 -0.00000 0.00002 -0.00004 -0.00001 -3.13947 D18 -3.10570 0.00000 -0.00007 0.00027 0.00021 -3.10549 D19 0.04331 -0.00000 -0.00015 0.00028 0.00014 0.04345 D20 -0.00772 -0.00000 -0.00002 -0.00015 -0.00017 -0.00789 D21 -3.12335 -0.00000 -0.00005 0.00000 -0.00005 -3.12340 D22 0.00471 0.00000 0.00003 -0.00007 -0.00004 0.00467 D23 -3.13657 0.00000 -0.00007 0.00001 -0.00006 -3.13663 D24 0.00513 0.00000 0.00016 -0.00010 0.00005 0.00519 D25 -3.14128 -0.00000 0.00002 -0.00004 -0.00001 -3.14129 D26 0.00780 0.00000 -0.00000 -0.00002 -0.00002 0.00778 D27 -3.14157 0.00000 0.00008 -0.00003 0.00005 -3.14152 D28 -0.00819 -0.00000 -0.00010 0.00008 -0.00002 -0.00821 D29 3.13833 0.00000 0.00003 0.00001 0.00004 3.13838 D30 -0.92349 0.00000 -0.00007 -0.00001 -0.00008 -0.92357 D31 1.24499 -0.00000 -0.00011 -0.00005 -0.00016 1.24483 D32 -2.98994 0.00000 -0.00009 -0.00002 -0.00011 -2.99005 D33 -2.99406 0.00000 -0.00004 -0.00003 -0.00007 -2.99413 D34 -0.82558 -0.00000 -0.00008 -0.00007 -0.00015 -0.82573 D35 1.22267 0.00000 -0.00006 -0.00004 -0.00010 1.22258 D36 1.17306 0.00000 -0.00005 -0.00003 -0.00008 1.17298 D37 -2.94165 0.00000 -0.00009 -0.00007 -0.00015 -2.94180 D38 -0.89339 0.00000 -0.00006 -0.00004 -0.00010 -0.89349 D39 1.16663 -0.00000 0.00012 -0.00014 -0.00002 1.16661 D40 -0.91794 0.00000 0.00013 -0.00008 0.00005 -0.91789 D41 -3.01891 -0.00000 0.00011 -0.00009 0.00002 -3.01888 D42 -3.06526 0.00000 0.00008 -0.00011 -0.00002 -3.06528 D43 1.13335 0.00000 0.00009 -0.00005 0.00005 1.13339 D44 -0.96761 0.00000 0.00008 -0.00006 0.00002 -0.96759 D45 -0.95887 -0.00000 0.00007 -0.00010 -0.00003 -0.95891 D46 -3.04345 0.00000 0.00008 -0.00005 0.00003 -3.04341 D47 1.13878 -0.00000 0.00007 -0.00006 0.00001 1.13878 D48 -3.09532 0.00000 0.00006 -0.00012 -0.00005 -3.09538 D49 0.05029 0.00000 0.00013 -0.00011 0.00002 0.05031 D50 1.12720 -0.00000 0.00008 -0.00013 -0.00005 1.12714 D51 -2.01037 -0.00000 0.00014 -0.00012 0.00002 -2.01035 D52 -0.98573 -0.00000 0.00008 -0.00013 -0.00005 -0.98578 D53 2.15988 0.00000 0.00014 -0.00012 0.00003 2.15991 D54 1.12713 -0.00000 -0.00012 -0.00021 -0.00033 1.12680 D55 -0.97540 -0.00000 -0.00015 -0.00022 -0.00037 -0.97577 D56 -3.06415 -0.00000 -0.00015 -0.00023 -0.00038 -3.06453 D57 -1.06900 0.00000 -0.00009 -0.00017 -0.00026 -1.06927 D58 3.11165 -0.00000 -0.00012 -0.00019 -0.00030 3.11135 D59 1.02291 -0.00000 -0.00011 -0.00020 -0.00031 1.02259 D60 -3.11696 -0.00000 -0.00013 -0.00019 -0.00032 -3.11729 D61 1.06369 -0.00000 -0.00016 -0.00020 -0.00036 1.06333 D62 -1.02506 -0.00000 -0.00016 -0.00021 -0.00037 -1.02543 D63 1.92189 -0.00000 -0.00089 -0.00003 -0.00092 1.92098 D64 -1.24741 -0.00000 -0.00086 -0.00019 -0.00104 -1.24846 D65 -2.18114 -0.00000 -0.00090 -0.00006 -0.00095 -2.18209 D66 0.93274 -0.00000 -0.00087 -0.00021 -0.00108 0.93166 D67 -0.11605 -0.00000 -0.00087 -0.00006 -0.00092 -0.11697 D68 2.99783 -0.00000 -0.00084 -0.00021 -0.00105 2.99678 D69 -0.00174 0.00000 0.00005 0.00005 0.00009 -0.00165 D70 3.14075 0.00000 0.00006 0.00004 0.00010 3.14085 D71 3.13599 -0.00000 -0.00001 0.00004 0.00002 3.13601 D72 -0.00471 0.00000 0.00000 0.00003 0.00003 -0.00467 D73 -3.14151 -0.00000 -0.00005 -0.00003 -0.00008 3.14159 D74 0.00839 -0.00000 -0.00005 -0.00004 -0.00009 0.00831 D75 0.00384 -0.00000 0.00001 -0.00002 -0.00001 0.00383 D76 -3.12943 -0.00000 0.00001 -0.00003 -0.00001 -3.12945 D77 -3.13859 0.00000 0.00001 -0.00002 -0.00001 -3.13860 D78 0.00300 0.00000 0.00002 -0.00001 0.00001 0.00301 D79 0.00212 -0.00000 -0.00001 -0.00001 -0.00002 0.00210 D80 -3.13947 0.00000 0.00000 0.00000 0.00000 -3.13947 D81 -0.00053 -0.00000 -0.00001 -0.00000 -0.00002 -0.00054 D82 -3.14084 -0.00000 0.00000 -0.00000 -0.00000 -3.14084 D83 3.13258 -0.00000 -0.00002 0.00001 -0.00001 3.13257 D84 -0.00773 -0.00000 -0.00000 0.00001 0.00000 -0.00773 D85 0.00050 0.00000 -0.00002 0.00025 0.00023 0.00073 D86 3.14089 0.00000 -0.00005 0.00005 -0.00000 3.14089 D87 -3.14143 0.00000 0.00008 0.00016 0.00025 -3.14118 D88 -0.00104 -0.00000 0.00006 -0.00004 0.00002 -0.00102 D89 -3.10089 -0.00000 -0.00050 -0.00006 -0.00056 -3.10145 D90 0.04109 -0.00000 -0.00054 -0.00005 -0.00059 0.04050 D91 0.04105 -0.00000 -0.00061 0.00003 -0.00058 0.04047 D92 -3.10016 -0.00000 -0.00064 0.00004 -0.00061 -3.10076 D93 -3.14149 0.00000 -0.00000 -0.00000 -0.00001 -3.14149 D94 0.00154 -0.00000 -0.00000 -0.00001 -0.00001 0.00153 D95 0.00010 -0.00000 -0.00001 -0.00002 -0.00003 0.00008 D96 -3.14005 -0.00000 -0.00001 -0.00003 -0.00003 -3.14009 D97 3.14074 0.00000 0.00001 0.00001 0.00002 3.14076 D98 -0.00231 0.00000 0.00001 0.00002 0.00003 -0.00228 D99 -0.00211 -0.00000 -0.00000 0.00001 0.00001 -0.00211 D100 3.13803 0.00000 -0.00000 0.00002 0.00001 3.13804 D101 -3.13991 -0.00000 -0.00007 -0.00001 -0.00008 -3.13999 D102 0.00464 -0.00000 -0.00011 -0.00001 -0.00012 0.00451 D103 0.00130 -0.00000 -0.00004 -0.00002 -0.00005 0.00125 D104 -3.13734 -0.00000 -0.00008 -0.00002 -0.00009 -3.13744 D105 3.14032 0.00000 0.00006 0.00001 0.00007 3.14039 D106 0.00002 -0.00000 0.00006 0.00001 0.00006 0.00008 D107 -0.00090 0.00000 0.00003 0.00002 0.00004 -0.00085 D108 -3.14120 0.00000 0.00002 0.00001 0.00004 -3.14116 D109 -0.00082 0.00000 0.00002 0.00000 0.00002 -0.00080 D110 -3.14099 0.00000 -0.00000 0.00001 0.00000 -3.14098 D111 3.13787 0.00000 0.00006 0.00000 0.00006 3.13793 D112 -0.00229 0.00000 0.00004 0.00001 0.00004 -0.00225 D113 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D114 -3.14097 -0.00000 -0.00002 -0.00001 -0.00002 -3.14099 D115 3.14030 0.00000 0.00001 0.00000 0.00001 3.14031 D116 -0.00068 0.00000 -0.00001 -0.00000 -0.00001 -0.00069 D117 -0.00008 0.00000 0.00001 0.00001 0.00002 -0.00006 D118 -3.14129 0.00000 0.00002 0.00002 0.00003 -3.14126 D119 3.14009 0.00000 0.00003 0.00001 0.00004 3.14013 D120 -0.00112 0.00000 0.00004 0.00001 0.00005 -0.00107 D121 0.00048 -0.00000 -0.00002 -0.00001 -0.00003 0.00045 D122 -3.14149 -0.00000 -0.00002 -0.00002 -0.00004 -3.14154 D123 3.14147 -0.00000 -0.00000 -0.00001 -0.00001 3.14145 D124 -0.00051 -0.00000 -0.00001 -0.00001 -0.00002 -0.00053 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.007206 0.000006 NO RMS Displacement 0.001311 0.000004 NO Predicted change in Energy=-2.752198D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750810 -1.703174 2.563650 2 9 0 -3.564536 -1.131097 1.730539 3 9 0 -6.998969 -1.093427 -1.441635 4 8 0 -0.864013 0.291705 -1.251351 5 7 0 -2.132987 2.032829 0.737173 6 7 0 1.550238 -1.020884 0.229328 7 7 0 -1.830274 2.738188 -0.372839 8 7 0 -3.511413 3.731856 0.750110 9 7 0 8.654869 0.921789 -1.677074 10 6 0 -1.554373 -0.208618 -0.135345 11 6 0 -0.884690 -1.561456 0.258014 12 6 0 -1.432497 0.799684 1.029981 13 6 0 -3.029636 -0.451836 -0.475647 14 6 0 -0.802719 -2.508623 -0.940223 15 6 0 0.479210 -1.382842 0.867866 16 6 0 -3.962390 -0.896982 0.461543 17 6 0 -3.507350 -0.236416 -1.769841 18 6 0 2.650572 -0.967124 1.054635 19 6 0 -5.297238 -1.120027 0.168977 20 6 0 -4.838618 -0.446516 -2.114696 21 6 0 -3.136791 2.635716 1.390426 22 6 0 2.402305 -1.306023 2.361735 23 6 0 -5.712485 -0.885306 -1.132918 24 6 0 3.946832 -0.566978 0.489464 25 6 0 -2.686801 3.744908 -0.321939 26 6 0 5.114300 -0.538466 1.266870 27 6 0 4.027370 -0.202012 -0.862174 28 6 0 6.325464 -0.156620 0.715691 29 6 0 5.233643 0.181424 -1.425149 30 6 0 6.392057 0.206519 -0.637235 31 6 0 7.639453 0.600803 -1.210508 32 1 0 -1.526447 -2.011215 1.021849 33 1 0 -0.375085 1.030066 1.183571 34 1 0 -1.848912 0.395708 1.952684 35 1 0 -0.147368 -2.093165 -1.707171 36 1 0 -1.793757 -2.669476 -1.372203 37 1 0 -0.403223 -3.476137 -0.625547 38 1 0 -1.064837 1.245638 -1.309333 39 1 0 -2.800924 0.098740 -2.520870 40 1 0 -5.984570 -1.464417 0.932399 41 1 0 -5.197017 -0.276205 -3.123590 42 1 0 -3.549865 2.252111 2.313043 43 1 0 3.085041 -1.344334 3.198507 44 1 0 -2.707514 4.511205 -1.084783 45 1 0 5.083957 -0.819104 2.314394 46 1 0 3.125686 -0.223332 -1.463656 47 1 0 7.222165 -0.138687 1.325764 48 1 0 5.284921 0.462425 -2.471712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432105 0.000000 3 F 8.744895 4.675408 0.000000 4 O 4.597980 4.267183 6.292256 0.000000 5 N 5.060634 3.611999 6.180490 2.931900 0.000000 6 N 2.560012 5.331669 8.711275 3.121523 4.811363 7 N 5.916981 4.733205 6.522193 2.773216 1.349553 8 N 7.141080 4.961087 6.344300 4.780085 2.187903 9 N 9.346032 12.850682 15.784777 9.549208 11.110394 10 C 3.851252 2.893657 5.668590 1.404417 2.473897 11 C 2.830354 3.087898 6.363354 2.390149 3.834934 12 C 3.658315 2.960454 6.377960 2.405346 1.448126 13 C 5.009486 2.369551 4.135260 2.417539 2.906625 14 C 3.916545 4.081443 6.375556 2.818225 5.020762 15 C 1.747015 4.142397 7.832031 3.016527 4.302030 16 C 5.223319 1.350352 3.589079 3.734558 3.465036 17 C 6.249996 3.613362 3.610207 2.744990 3.650132 18 C 2.535348 6.253903 9.967997 4.387998 5.655346 19 C 6.530957 2.332564 2.343218 4.864545 4.502869 20 C 7.396474 4.108257 2.353427 4.133742 4.647660 21 C 5.942715 3.806248 6.069884 4.199868 1.340834 22 C 1.710536 6.002682 10.143706 5.126008 5.861400 23 C 7.490508 3.587964 1.339276 4.990698 4.982525 24 C 3.975895 7.634078 11.127302 5.187678 6.616990 25 C 7.058710 5.362697 6.577081 4.013848 2.087976 26 C 4.698747 8.711394 12.424784 6.539942 7.708132 27 C 4.972483 8.076038 11.077479 4.931616 6.745548 28 C 6.073183 9.989576 13.530417 7.467184 8.737251 29 C 6.289516 9.438699 12.298875 6.101130 7.897505 30 C 6.761380 10.321304 13.478001 7.282510 8.826142 31 C 8.185718 11.712327 14.737953 8.509181 10.067014 32 H 2.767298 2.330377 6.071210 3.302983 4.099174 33 H 3.262339 3.891323 7.434835 2.590960 2.072444 34 H 3.396636 2.307347 6.345236 3.353607 2.058720 35 H 4.381635 4.941706 6.929244 2.531591 5.190503 36 H 4.785343 3.889637 5.439024 3.106062 5.164902 37 H 3.827032 4.587402 7.060254 3.847154 5.932773 38 H 5.195388 4.597628 6.379863 0.976565 2.439017 39 H 6.458642 4.491111 4.495508 2.323906 3.847296 40 H 6.934215 2.569961 2.608194 5.837194 5.206105 41 H 8.352101 5.192149 2.596894 4.754232 5.442922 42 H 5.848324 3.433020 6.098078 4.874618 2.130492 43 H 2.445494 6.813022 11.103204 6.170323 6.685148 44 H 7.993095 6.363654 7.067944 4.607648 3.129210 45 H 4.429432 8.673791 12.656228 7.023303 7.918676 46 H 4.903995 7.469002 10.161998 4.028404 6.130870 47 H 6.771884 10.839817 14.519321 8.497825 9.621892 48 H 7.113568 9.925277 12.424802 6.271190 8.233376 6 7 8 9 10 6 N 0.000000 7 N 5.091276 0.000000 8 N 6.962763 2.252691 0.000000 9 N 7.608162 10.720941 12.720304 0.000000 10 C 3.229763 2.969207 4.487914 10.386692 0.000000 11 C 2.494376 4.447364 5.929670 10.045609 1.559929 12 C 3.584999 2.425681 3.605254 10.444999 1.545805 13 C 4.668624 3.409589 4.386099 11.826155 1.533416 14 C 3.019539 5.376506 7.009838 10.087450 2.550066 15 C 1.298401 4.884256 6.488380 8.867325 2.553565 16 C 5.518908 4.296112 4.659699 12.925821 2.574620 17 C 5.494657 3.689508 4.700782 12.217595 2.546854 18 C 1.376502 5.987070 7.755206 6.861619 4.435420 19 C 6.848459 5.215288 5.202659 14.221048 3.864236 20 C 6.829483 4.714503 5.237116 13.569745 3.841965 21 C 6.056989 2.196950 1.323582 12.304079 3.594755 22 C 2.313976 6.461290 7.934080 7.769793 4.805726 23 C 7.390618 5.364606 5.450568 14.490776 4.329314 24 C 2.453032 6.711382 8.612395 5.392210 5.548159 25 C 6.400716 1.322767 1.352570 11.766047 4.116743 26 C 3.743228 7.851893 9.638756 4.830609 6.822477 27 C 2.828093 6.572383 8.654942 4.831226 5.628869 28 C 4.877119 8.722436 10.577599 3.509190 7.925831 29 C 4.213112 7.585732 9.685728 3.509472 6.920469 30 C 5.069582 8.607322 10.603370 2.590983 7.973078 31 C 6.463864 9.744016 11.746887 1.162663 9.291802 32 H 3.327887 4.959264 6.082500 10.933705 2.142251 33 H 2.970496 2.730873 4.162225 9.472860 2.159768 34 H 4.065822 3.300851 3.916629 11.125705 2.193588 35 H 2.789566 5.287210 7.161417 9.304313 2.828748 36 H 4.057716 5.499354 6.959282 11.052779 2.764588 37 H 3.251936 6.381080 7.969219 10.124055 3.498876 38 H 3.787243 1.921100 4.050719 9.732050 1.932033 39 H 5.267803 3.538769 4.940004 11.516276 2.709075 40 H 7.580525 6.051753 5.757689 15.060429 4.726919 41 H 7.571133 5.290383 5.823346 13.978639 4.712009 42 H 6.408231 3.226023 2.152646 12.909157 4.003971 43 H 3.358015 7.319960 8.676149 7.741420 5.824825 44 H 7.103474 2.102380 2.149528 11.930568 4.950544 45 H 4.107966 8.226916 9.850818 5.631514 7.102207 46 H 2.446287 5.875545 8.037124 5.650550 4.864934 47 H 5.843903 9.649265 11.424631 3.492032 8.897604 48 H 4.841868 7.759535 9.921937 3.492709 7.258433 11 12 13 14 15 11 C 0.000000 12 C 2.543818 0.000000 13 C 2.523947 2.526672 0.000000 14 C 1.529580 3.901694 3.066817 0.000000 15 C 1.504674 2.905912 3.870891 2.485942 0.000000 16 C 3.155185 3.098735 1.395174 3.813903 4.486532 17 C 3.570192 3.635591 1.396264 3.628528 4.915734 18 C 3.672317 4.449008 5.905256 4.275616 2.218675 19 C 4.435467 4.400323 2.450313 4.833138 5.824505 20 C 4.744091 4.800383 2.441091 4.681897 6.168604 21 C 4.895975 2.530920 3.609250 6.110977 5.431145 22 C 3.910911 4.573103 6.187597 4.756190 2.436358 23 C 5.069465 5.082876 2.795993 5.174756 6.525930 24 C 4.938234 5.576478 7.043849 5.326558 3.582350 25 C 5.633955 3.474955 4.213528 6.560387 6.142725 26 C 6.168644 6.686352 8.328719 6.615427 4.728238 27 C 5.218355 5.864621 7.071998 5.353157 4.120296 28 C 7.359983 7.822995 9.435272 7.686674 5.975406 29 C 6.580628 7.130731 8.341724 6.626399 5.505405 30 C 7.541767 8.022163 9.446050 7.696012 6.305011 31 C 8.915881 9.346637 10.746048 9.000658 7.715153 32 H 1.094340 2.812481 2.633199 2.149633 2.107420 33 H 2.798632 1.093062 3.463478 4.149179 2.579072 34 H 2.762629 1.089944 2.830059 4.230670 3.124135 35 H 2.165250 4.184750 3.538090 1.091008 2.743715 36 H 2.170650 4.235100 2.692423 1.092995 3.440889 37 H 2.162983 4.699237 4.008356 1.093025 2.718613 38 H 3.220062 2.409655 2.727066 3.781457 3.746088 39 H 3.761701 3.869426 2.130348 3.645491 4.943470 40 H 5.145192 5.084983 3.426302 5.607911 6.464617 41 H 5.628790 5.708003 3.426366 5.390792 7.026799 42 H 5.086217 2.870373 3.919026 6.387108 5.615591 43 H 4.944937 5.450455 7.189245 5.796492 3.496245 44 H 6.480972 4.457946 5.010647 7.275102 6.979099 45 H 6.356456 6.836253 8.587759 6.935413 4.859418 46 H 4.564848 5.295453 6.238299 4.574811 3.712721 47 H 8.299726 8.710407 10.413577 8.668913 6.872048 48 H 7.043550 7.582830 8.599536 6.944922 6.136176 16 17 18 19 20 16 C 0.000000 17 C 2.371178 0.000000 18 C 6.639876 6.814074 0.000000 19 C 1.384616 2.782712 7.998466 0.000000 20 C 2.758207 1.391166 8.148845 2.424689 0.000000 21 C 3.744915 4.286460 6.825452 4.501675 4.968123 22 C 6.654877 7.289581 1.372953 8.007855 8.556177 23 C 2.367546 2.385236 8.644814 1.386526 1.385666 24 C 7.916153 7.796060 1.469634 9.266143 9.164077 25 C 4.877306 4.315166 7.251603 5.542831 5.041064 26 C 9.119396 9.145801 2.509730 10.485404 10.512089 27 C 8.128436 7.589271 2.480952 9.426257 8.957362 28 C 10.317591 10.142409 3.778443 11.675370 11.520932 29 C 9.449317 8.757760 3.760419 10.730073 10.115347 30 C 10.470893 9.973828 4.270664 11.791918 11.346251 31 C 11.817017 11.192185 5.698965 13.123346 12.554549 32 H 2.736655 3.855830 4.305658 3.967426 4.822519 33 H 4.135650 4.487505 3.627671 5.466250 5.742995 34 H 2.891598 4.123977 4.786351 4.167735 5.117741 35 H 4.548469 3.839391 4.089499 5.566694 4.988523 36 H 3.347735 3.002382 5.342247 4.129214 3.842399 37 H 4.527856 4.630422 4.294627 5.489436 5.573949 38 H 4.015300 2.893859 4.928379 5.069023 4.213481 39 H 3.351903 1.084164 6.605990 3.866815 2.148134 40 H 2.152417 3.866098 8.650314 1.083440 3.410883 41 H 3.842245 2.165455 8.917375 3.400453 1.084122 42 H 3.676278 4.781686 7.098767 4.361382 5.343066 43 H 7.573465 8.328960 2.219738 8.915770 9.582306 44 H 5.763187 4.863018 7.956022 6.323714 5.493753 45 H 9.234474 9.530533 2.744133 10.604837 10.872588 46 H 7.375705 6.640112 2.668473 8.626425 7.993986 47 H 11.243494 11.167578 4.653953 12.610973 12.545678 48 H 9.796160 8.847883 4.628016 11.020866 10.170531 21 22 23 24 25 21 C 0.000000 22 C 6.867484 0.000000 23 C 5.039748 8.845305 0.000000 24 C 7.826027 2.537154 9.799789 0.000000 25 C 2.089257 7.655913 5.590289 7.953353 0.000000 26 C 8.841448 3.023704 11.094979 1.402909 9.040397 27 C 8.028207 3.775349 9.767547 1.402359 7.807055 28 C 9.888715 4.407014 12.200843 2.424348 9.875197 29 C 9.165980 4.956760 11.001865 2.425228 8.754937 30 C 10.040486 5.215336 12.163788 2.801227 9.749116 31 C 11.270900 6.620018 13.434612 4.229547 10.830811 32 H 4.931838 4.210425 4.840828 5.685599 6.023715 33 H 3.201238 3.815662 6.125570 4.659539 3.870524 34 H 2.644315 4.597396 5.107752 6.054620 4.134381 35 H 6.394847 4.865842 5.723567 4.890493 6.515418 36 H 6.130328 5.779986 4.312418 6.390670 6.560861 37 H 6.992231 4.637266 5.929427 5.350648 7.579604 38 H 3.676141 5.657630 5.115924 5.624773 3.138800 39 H 4.674109 7.272330 3.372232 7.418727 4.259444 40 H 5.013055 8.509275 2.162159 9.981700 6.291718 41 H 5.753273 9.428627 2.144642 9.836091 5.506340 42 H 1.081205 6.934769 5.137602 8.214206 3.149040 43 H 7.604022 1.080640 9.816742 2.947181 8.462156 44 H 3.135028 8.475191 6.176933 8.517424 1.081467 45 H 8.964943 2.725910 11.333645 2.164946 9.389629 46 H 7.452420 4.040931 8.869097 2.146405 7.129898 47 H 10.724247 5.066257 13.187408 3.407439 10.769626 48 H 9.516541 5.899076 11.160274 3.408624 8.885076 26 27 28 29 30 26 C 0.000000 27 C 2.414010 0.000000 28 C 1.384386 2.788002 0.000000 29 C 2.789167 1.385302 2.426838 0.000000 30 C 2.411075 2.410237 1.402395 1.401200 0.000000 31 C 3.716415 3.716584 2.451632 2.451504 1.428321 32 H 6.806507 6.137396 8.073770 7.516268 8.388898 33 H 5.709691 5.008462 6.820887 6.243672 7.056045 34 H 7.058990 6.543040 8.285870 7.849730 8.640430 35 H 6.240765 4.660355 7.177606 5.848810 7.014085 36 H 7.695918 6.343029 8.751886 7.583851 8.707415 37 H 6.531019 5.514167 7.621899 6.766933 7.729031 38 H 6.928317 5.312834 7.789968 6.388804 7.558885 39 H 8.797941 7.033301 9.686666 8.109359 9.384594 40 H 11.142449 10.249541 12.381206 11.580809 12.587164 41 H 11.210181 9.497832 12.145861 10.577939 11.862614 42 H 9.162399 8.574335 10.289590 9.767899 10.570261 43 H 2.915224 4.322268 4.251515 5.321900 5.296641 44 H 9.602615 8.223298 10.325937 9.051233 10.076349 45 H 1.084890 3.404080 2.129808 3.873971 3.387498 46 H 3.392590 1.084098 3.872026 2.146810 3.396605 47 H 2.146250 3.872699 1.084704 3.409430 2.159077 48 H 3.874002 2.147913 3.409617 1.084843 2.157903 31 32 33 34 35 31 C 0.000000 32 H 9.788758 0.000000 33 H 8.375483 3.255946 0.000000 34 H 10.003845 2.600715 1.779357 0.000000 35 H 8.254618 3.058778 4.261785 4.741758 0.000000 36 H 9.985306 2.497249 4.715000 4.522529 1.776214 37 H 9.035943 2.474175 4.855880 4.871189 1.774256 38 H 8.728702 4.031698 2.595534 3.460911 3.485344 39 H 10.534258 4.315908 4.524925 4.583361 3.536652 40 H 13.945294 4.492422 6.144254 4.648088 6.437048 41 H 13.007843 5.802415 6.596136 6.117992 5.550364 42 H 11.846649 4.892582 3.584457 2.543489 6.827923 43 H 6.630659 5.142800 4.655128 5.378077 5.922406 44 H 11.061952 6.955198 4.764869 5.186590 7.110514 45 H 4.579480 6.840266 5.873613 7.047785 6.720340 46 H 4.595365 5.569255 4.564452 6.066400 3.777361 47 H 2.674631 8.951923 7.687939 9.108405 8.205406 48 H 2.674622 8.044787 6.761582 8.394719 6.051887 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982887 4.816685 0.000000 39 H 3.161778 4.703293 2.407737 0.000000 40 H 4.932168 6.133976 6.047606 4.950165 0.000000 41 H 4.514120 6.281739 4.762609 2.499023 4.299202 42 H 6.394293 7.165857 4.506658 5.344590 4.652585 43 H 6.815428 5.597853 6.652071 8.332966 9.349199 44 H 7.244290 8.325761 3.662341 4.641219 7.107473 45 H 8.019840 6.768472 7.429820 9.294814 11.173121 46 H 5.494807 4.871998 4.443216 6.028776 9.501482 47 H 9.745295 8.549429 8.805367 10.738495 13.278937 48 H 7.818274 7.160697 6.502613 8.094169 11.929046 41 42 43 44 45 41 H 0.000000 42 H 6.217915 0.000000 43 H 10.473886 7.598713 0.000000 44 H 5.768331 4.166327 9.283727 0.000000 45 H 11.643231 9.163801 2.247929 10.033624 0.000000 46 H 8.486787 8.059421 4.795212 7.522340 4.296910 47 H 13.192867 11.078234 4.698568 11.226342 2.451998 48 H 10.528131 10.205407 6.344701 9.066158 4.958782 46 47 48 46 H 0.000000 47 H 4.956730 0.000000 48 H 2.479664 4.305238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759030 0.0623850 0.0596417 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.5487113017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000023 -0.000059 -0.000020 Rot= 1.000000 0.000023 -0.000004 0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41582187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1484. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3479 3054. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1484. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1628 991. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091601 A.U. after 7 cycles NFock= 7 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 -0.000002794 0.000016318 -0.000001626 2 9 0.000001378 -0.000001356 -0.000004541 3 9 -0.000004759 0.000000844 -0.000000995 4 8 0.000007066 0.000002627 -0.000002009 5 7 0.000000503 0.000006996 0.000010183 6 7 -0.000003756 0.000004447 0.000003370 7 7 -0.000006636 -0.000003911 -0.000003794 8 7 0.000005152 -0.000000561 0.000004727 9 7 -0.000001640 0.000002292 0.000000540 10 6 -0.000004798 -0.000002736 0.000007743 11 6 0.000001628 -0.000001308 -0.000005001 12 6 0.000002274 -0.000002454 -0.000000293 13 6 -0.000000588 0.000001067 -0.000005422 14 6 -0.000002148 0.000002732 -0.000004973 15 6 0.000004036 -0.000017259 0.000000639 16 6 0.000002350 -0.000002755 0.000007127 17 6 0.000001966 0.000002557 0.000002662 18 6 0.000001973 0.000009791 0.000002057 19 6 -0.000003065 0.000000017 -0.000002692 20 6 -0.000004450 0.000001370 -0.000000068 21 6 -0.000003549 -0.000012252 0.000001300 22 6 0.000004825 -0.000018952 -0.000008129 23 6 0.000007686 0.000002241 0.000001487 24 6 -0.000001477 -0.000000658 0.000000005 25 6 0.000002099 0.000004514 0.000006635 26 6 -0.000002408 -0.000001383 -0.000005351 27 6 0.000001573 0.000003799 -0.000005130 28 6 -0.000003274 -0.000001605 0.000000021 29 6 0.000001304 0.000001384 0.000001726 30 6 0.000001820 0.000002580 -0.000002951 31 6 0.000000261 0.000002133 -0.000002067 32 1 0.000001633 -0.000002350 -0.000002423 33 1 -0.000000126 -0.000001057 0.000002443 34 1 -0.000000399 -0.000003510 0.000002184 35 1 -0.000001106 0.000001253 -0.000001542 36 1 -0.000001471 0.000001804 -0.000003094 37 1 -0.000000238 0.000000605 -0.000003860 38 1 -0.000001148 0.000003686 0.000001692 39 1 -0.000001015 0.000002507 0.000000524 40 1 0.000001067 -0.000001719 0.000000130 41 1 -0.000000176 0.000003680 0.000000714 42 1 -0.000000465 -0.000002115 0.000004395 43 1 -0.000003900 -0.000007817 -0.000003201 44 1 -0.000000483 0.000001301 0.000005877 45 1 0.000006191 0.000000814 0.000001936 46 1 0.000000671 0.000000765 -0.000000184 47 1 -0.000000132 -0.000001593 -0.000000112 48 1 -0.000001457 0.000003226 -0.000000656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018952 RMS 0.000004293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009559 RMS 0.000002388 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 22 23 24 DE= -2.21D-08 DEPred=-2.75D-08 R= 8.02D-01 Trust test= 8.02D-01 RLast= 3.24D-03 DXMaxT set to 6.70D-02 ITU= 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00000 0.00173 0.00217 0.00374 0.00533 Eigenvalues --- 0.00626 0.01003 0.01334 0.01459 0.01515 Eigenvalues --- 0.01799 0.01867 0.01966 0.02065 0.02074 Eigenvalues --- 0.02134 0.02143 0.02167 0.02179 0.02184 Eigenvalues --- 0.02188 0.02205 0.02213 0.02216 0.02237 Eigenvalues --- 0.02247 0.02269 0.02276 0.02287 0.02409 Eigenvalues --- 0.02500 0.02523 0.02582 0.02934 0.03909 Eigenvalues --- 0.04767 0.04932 0.05075 0.05510 0.05623 Eigenvalues --- 0.05696 0.05809 0.05977 0.06663 0.06743 Eigenvalues --- 0.07885 0.08131 0.09145 0.09384 0.12585 Eigenvalues --- 0.14625 0.15738 0.15955 0.15997 0.16000 Eigenvalues --- 0.16001 0.16002 0.16009 0.16011 0.16026 Eigenvalues --- 0.16072 0.16121 0.16331 0.16718 0.17258 Eigenvalues --- 0.18039 0.18845 0.20693 0.21997 0.22254 Eigenvalues --- 0.22722 0.23199 0.23338 0.23673 0.24181 Eigenvalues --- 0.24344 0.24495 0.24891 0.24982 0.25006 Eigenvalues --- 0.25118 0.25238 0.25851 0.26369 0.26837 Eigenvalues --- 0.27758 0.28626 0.29399 0.29563 0.31188 Eigenvalues --- 0.32040 0.33488 0.33887 0.34442 0.34474 Eigenvalues --- 0.34519 0.34677 0.34815 0.35152 0.35406 Eigenvalues --- 0.35416 0.35451 0.35477 0.35524 0.35532 Eigenvalues --- 0.35610 0.35790 0.35897 0.36185 0.36284 Eigenvalues --- 0.38243 0.41341 0.41985 0.42757 0.42952 Eigenvalues --- 0.43033 0.43970 0.45451 0.46074 0.46549 Eigenvalues --- 0.46670 0.47207 0.47515 0.47660 0.47820 Eigenvalues --- 0.48515 0.49030 0.49996 0.52579 0.53197 Eigenvalues --- 0.53849 0.56278 0.57159 0.58253 0.62605 Eigenvalues --- 0.64007 0.67465 1.27834 Eigenvalue 1 is 7.71D-09 Eigenvector: D92 D91 D90 D89 D102 1 -0.50397 -0.49979 -0.47089 -0.46672 -0.07009 D104 D86 D4 D111 D63 1 -0.06595 -0.06326 0.05260 0.04935 -0.04727 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-6.35753600D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. 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 3 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -2.00000 0.00000 2.94015 0.05985 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01372466 RMS(Int)= 0.00008223 Iteration 2 RMS(Cart)= 0.00013672 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30138 -0.00001 -0.00044 0.00059 0.00015 3.30153 R2 3.23244 -0.00000 0.00017 -0.00023 -0.00006 3.23238 R3 2.55179 -0.00000 -0.00012 0.00016 0.00004 2.55183 R4 2.53087 0.00000 0.00009 -0.00025 -0.00017 2.53070 R5 2.65396 0.00001 0.00022 -0.00031 -0.00009 2.65387 R6 1.84544 0.00000 0.00010 -0.00017 -0.00007 1.84538 R7 2.55029 0.00000 0.00012 -0.00017 -0.00005 2.55023 R8 2.73656 0.00000 0.00002 -0.00017 -0.00015 2.73641 R9 2.53381 -0.00000 -0.00005 0.00017 0.00012 2.53393 R10 2.45362 -0.00000 0.00008 -0.00004 0.00004 2.45366 R11 2.60121 0.00000 -0.00012 0.00021 0.00009 2.60130 R12 2.49967 -0.00000 0.00007 -0.00004 0.00003 2.49969 R13 2.50121 0.00000 -0.00001 -0.00003 -0.00005 2.50116 R14 2.55599 -0.00000 -0.00016 0.00023 0.00007 2.55605 R15 2.19711 -0.00000 -0.00002 0.00007 0.00004 2.19716 R16 2.94784 -0.00000 -0.00019 0.00038 0.00019 2.94803 R17 2.92115 -0.00000 0.00001 0.00010 0.00010 2.92125 R18 2.89774 -0.00000 0.00030 -0.00036 -0.00007 2.89767 R19 2.89049 0.00000 0.00017 -0.00023 -0.00006 2.89043 R20 2.84342 0.00000 0.00007 -0.00005 0.00002 2.84344 R21 2.06800 -0.00000 -0.00004 0.00002 -0.00002 2.06798 R22 2.06559 -0.00000 -0.00000 -0.00002 -0.00002 2.06557 R23 2.05970 0.00000 0.00002 -0.00008 -0.00006 2.05963 R24 2.63650 -0.00000 0.00024 -0.00026 -0.00002 2.63648 R25 2.63856 -0.00000 -0.00015 0.00022 0.00007 2.63863 R26 2.06171 -0.00000 -0.00001 0.00002 0.00001 2.06172 R27 2.06546 0.00000 0.00000 -0.00005 -0.00004 2.06542 R28 2.06552 0.00000 -0.00003 0.00000 -0.00002 2.06550 R29 2.61655 0.00000 -0.00009 -0.00000 -0.00009 2.61645 R30 2.62892 0.00000 0.00013 -0.00016 -0.00003 2.62889 R31 2.04877 -0.00000 0.00001 -0.00001 0.00000 2.04877 R32 2.59451 -0.00000 -0.00001 0.00000 -0.00000 2.59450 R33 2.77721 0.00000 0.00001 0.00008 0.00009 2.77730 R34 2.62016 -0.00000 0.00011 -0.00000 0.00010 2.62026 R35 2.04741 0.00000 0.00002 -0.00001 0.00001 2.04742 R36 2.61853 -0.00000 -0.00015 0.00019 0.00004 2.61856 R37 2.04869 -0.00000 0.00001 0.00001 0.00002 2.04872 R38 2.04318 0.00000 0.00000 -0.00003 -0.00003 2.04316 R39 2.04211 -0.00000 0.00003 -0.00007 -0.00004 2.04207 R40 2.65111 0.00000 -0.00010 0.00017 0.00007 2.65118 R41 2.65007 0.00000 0.00013 -0.00008 0.00006 2.65013 R42 2.04368 0.00000 0.00000 -0.00001 -0.00001 2.04367 R43 2.61611 -0.00000 -0.00006 0.00007 0.00001 2.61612 R44 2.05015 0.00000 0.00008 -0.00014 -0.00006 2.05009 R45 2.61784 -0.00000 -0.00005 0.00002 -0.00003 2.61781 R46 2.04865 -0.00000 -0.00004 -0.00002 -0.00006 2.04859 R47 2.65014 0.00000 0.00010 -0.00007 0.00003 2.65018 R48 2.04979 0.00000 0.00004 -0.00006 -0.00002 2.04977 R49 2.64788 -0.00000 0.00002 0.00000 0.00002 2.64790 R50 2.05006 0.00000 0.00005 -0.00007 -0.00002 2.05004 R51 2.69913 -0.00000 -0.00005 -0.00003 -0.00008 2.69905 A1 1.56374 0.00000 0.00009 -0.00014 -0.00005 1.56370 A2 1.86930 -0.00000 -0.00029 0.00017 -0.00011 1.86919 A3 2.09772 -0.00000 -0.00011 0.00027 0.00015 2.09787 A4 1.91096 0.00000 0.00001 0.00001 0.00002 1.91098 A5 2.27380 0.00000 0.00011 -0.00034 -0.00023 2.27356 A6 1.95564 0.00000 -0.00011 0.00009 -0.00002 1.95562 A7 1.79352 0.00000 -0.00009 0.00001 -0.00008 1.79344 A8 1.79146 0.00000 0.00004 -0.00014 -0.00010 1.79136 A9 1.87371 -0.00000 0.00004 -0.00009 -0.00005 1.87366 A10 1.90490 -0.00000 0.00004 -0.00028 -0.00024 1.90466 A11 1.93165 0.00000 -0.00008 0.00022 0.00014 1.93179 A12 1.91957 0.00000 -0.00003 -0.00003 -0.00006 1.91951 A13 1.90861 -0.00000 0.00009 -0.00011 -0.00002 1.90859 A14 1.92475 -0.00000 -0.00005 0.00028 0.00022 1.92498 A15 1.94174 -0.00000 -0.00006 0.00022 0.00016 1.94190 A16 1.96969 -0.00000 0.00014 -0.00027 -0.00013 1.96956 A17 1.85529 0.00000 0.00002 -0.00030 -0.00028 1.85502 A18 1.92031 0.00001 0.00020 -0.00030 -0.00010 1.92021 A19 1.90045 -0.00000 -0.00006 0.00025 0.00019 1.90064 A20 1.87282 -0.00000 -0.00026 0.00042 0.00016 1.87298 A21 1.94430 -0.00000 0.00014 -0.00033 -0.00019 1.94411 A22 1.89323 0.00000 0.00011 -0.00001 0.00009 1.89333 A23 1.87757 0.00000 -0.00007 0.00007 -0.00000 1.87756 A24 1.89619 0.00000 0.00007 -0.00036 -0.00029 1.89590 A25 1.94583 0.00000 -0.00023 0.00053 0.00031 1.94614 A26 1.90578 -0.00000 -0.00001 0.00009 0.00008 1.90587 A27 2.14687 -0.00001 -0.00018 0.00024 0.00005 2.14692 A28 2.10644 0.00001 0.00007 -0.00006 0.00000 2.10644 A29 2.02987 0.00000 0.00012 -0.00017 -0.00006 2.02982 A30 1.92525 0.00000 -0.00012 0.00018 0.00007 1.92532 A31 1.93066 -0.00000 -0.00017 0.00018 0.00001 1.93068 A32 1.92004 -0.00000 0.00003 -0.00014 -0.00010 1.91993 A33 1.89955 0.00000 0.00002 0.00000 0.00002 1.89956 A34 1.89643 0.00000 0.00021 -0.00021 -0.00001 1.89642 A35 1.89116 0.00000 0.00004 -0.00003 0.00001 1.89118 A36 1.98258 -0.00000 0.00009 -0.00008 0.00001 1.98259 A37 2.10898 0.00000 -0.00015 0.00027 0.00012 2.10909 A38 2.19134 0.00000 0.00007 -0.00018 -0.00011 2.19123 A39 2.08243 -0.00000 0.00010 -0.00017 -0.00007 2.08237 A40 2.04281 0.00000 0.00007 -0.00006 0.00001 2.04281 A41 2.15794 -0.00000 -0.00017 0.00023 0.00006 2.15800 A42 2.13397 -0.00000 -0.00000 0.00002 0.00002 2.13399 A43 2.05652 0.00000 -0.00017 0.00023 0.00005 2.05658 A44 2.09266 0.00000 0.00017 -0.00025 -0.00007 2.09259 A45 2.00052 -0.00000 0.00016 -0.00020 -0.00004 2.00048 A46 2.07731 -0.00000 0.00016 0.00009 0.00025 2.07755 A47 2.20536 0.00001 -0.00032 0.00012 -0.00021 2.20515 A48 2.04863 -0.00000 0.00002 -0.00000 0.00002 2.04865 A49 2.11054 -0.00000 0.00001 0.00015 0.00016 2.11070 A50 2.12402 0.00000 -0.00003 -0.00015 -0.00019 2.12384 A51 2.06654 -0.00000 -0.00009 0.00012 0.00003 2.06657 A52 2.12154 -0.00000 0.00004 -0.00002 0.00002 2.12155 A53 2.09511 0.00000 0.00004 -0.00009 -0.00005 2.09506 A54 1.92684 -0.00000 -0.00001 0.00005 0.00004 1.92688 A55 2.14388 0.00000 0.00029 -0.00047 -0.00017 2.14371 A56 2.21243 0.00000 -0.00028 0.00042 0.00013 2.21257 A57 1.92226 0.00000 -0.00022 0.00032 0.00010 1.92237 A58 2.10638 -0.00000 0.00031 -0.00057 -0.00026 2.10612 A59 2.25453 0.00000 -0.00008 0.00024 0.00016 2.25469 A60 2.06896 -0.00000 -0.00014 0.00015 0.00002 2.06898 A61 2.08481 -0.00000 0.00003 0.00003 0.00006 2.08487 A62 2.12941 0.00000 0.00011 -0.00019 -0.00008 2.12934 A63 2.12520 0.00000 -0.00029 0.00015 -0.00014 2.12506 A64 2.08538 -0.00000 0.00017 -0.00000 0.00017 2.08555 A65 2.07261 -0.00000 0.00011 -0.00015 -0.00003 2.07257 A66 2.00196 -0.00000 0.00005 0.00006 0.00011 2.00207 A67 2.12296 0.00000 -0.00013 0.00002 -0.00011 2.12285 A68 2.15825 0.00000 0.00008 -0.00009 -0.00001 2.15825 A69 2.10951 0.00000 -0.00005 0.00009 0.00003 2.10954 A70 2.10194 0.00001 -0.00003 0.00005 0.00002 2.10196 A71 2.07173 -0.00001 0.00008 -0.00013 -0.00005 2.07169 A72 2.11033 0.00000 -0.00011 0.00014 0.00003 2.11036 A73 2.07359 -0.00000 -0.00002 0.00009 0.00007 2.07366 A74 2.09927 -0.00000 0.00013 -0.00024 -0.00010 2.09917 A75 2.09100 0.00000 0.00003 -0.00010 -0.00007 2.09094 A76 2.09887 -0.00000 -0.00003 0.00007 0.00004 2.09892 A77 2.09331 0.00000 -0.00000 0.00003 0.00002 2.09333 A78 2.09016 0.00000 0.00006 -0.00009 -0.00004 2.09012 A79 2.10007 -0.00000 -0.00011 0.00012 0.00001 2.10008 A80 2.09296 0.00000 0.00006 -0.00003 0.00003 2.09299 A81 2.09276 -0.00000 -0.00004 0.00011 0.00007 2.09283 A82 2.09457 0.00000 0.00004 -0.00012 -0.00008 2.09449 A83 2.09585 -0.00000 0.00000 0.00000 0.00000 2.09586 A84 3.14152 -0.00000 0.00028 0.00003 0.00031 3.14184 A85 3.14154 -0.00000 -0.00006 0.00023 0.00017 3.14171 D1 0.00708 -0.00001 -0.00068 0.00016 -0.00052 0.00656 D2 3.12396 -0.00000 -0.00048 0.00074 0.00027 3.12423 D3 -0.00414 0.00001 0.00059 0.00018 0.00077 -0.00337 D4 3.13875 0.00000 0.00001 0.00251 0.00251 3.14127 D5 -2.81035 -0.00000 -0.00045 -0.00100 -0.00145 -2.81180 D6 -0.73035 0.00000 -0.00044 -0.00124 -0.00168 -0.73203 D7 1.39099 -0.00000 -0.00054 -0.00094 -0.00147 1.38952 D8 3.10517 0.00000 0.00071 -0.00167 -0.00096 3.10421 D9 0.00005 0.00000 0.00052 -0.00010 0.00042 0.00047 D10 -0.98498 0.00000 0.00087 -0.00083 0.00003 -0.98495 D11 1.10128 0.00000 0.00110 -0.00148 -0.00038 1.10090 D12 -3.12247 0.00000 0.00111 -0.00134 -0.00023 -3.12270 D13 2.11154 -0.00000 0.00110 -0.00277 -0.00167 2.10987 D14 -2.08538 -0.00000 0.00133 -0.00342 -0.00208 -2.08746 D15 -0.02595 0.00000 0.00134 -0.00327 -0.00193 -0.02788 D16 -0.00522 -0.00000 -0.00038 -0.00018 -0.00055 -0.00578 D17 -3.13947 -0.00000 -0.00001 -0.00003 -0.00004 -3.13951 D18 -3.10549 -0.00000 -0.00059 0.00159 0.00100 -3.10449 D19 0.04345 0.00000 -0.00022 0.00174 0.00152 0.04496 D20 -0.00789 0.00001 0.00057 -0.00045 0.00012 -0.00777 D21 -3.12340 -0.00000 0.00035 -0.00108 -0.00072 -3.12412 D22 0.00467 0.00000 -0.00010 0.00061 0.00051 0.00518 D23 -3.13663 0.00000 0.00016 -0.00115 -0.00099 -3.13762 D24 0.00519 -0.00000 -0.00051 0.00034 -0.00017 0.00502 D25 -3.14129 -0.00000 -0.00001 -0.00024 -0.00026 -3.14154 D26 0.00778 0.00000 0.00006 0.00036 0.00042 0.00819 D27 -3.14152 -0.00000 -0.00032 0.00020 -0.00012 3.14154 D28 -0.00821 0.00000 0.00030 -0.00045 -0.00015 -0.00836 D29 3.13838 -0.00000 -0.00021 0.00015 -0.00006 3.13832 D30 -0.92357 -0.00000 0.00007 -0.00087 -0.00080 -0.92438 D31 1.24483 0.00000 0.00039 -0.00129 -0.00090 1.24393 D32 -2.99005 -0.00000 0.00016 -0.00112 -0.00095 -2.99100 D33 -2.99413 -0.00000 0.00001 -0.00047 -0.00045 -2.99459 D34 -0.82573 0.00000 0.00034 -0.00089 -0.00055 -0.82629 D35 1.22258 -0.00000 0.00011 -0.00071 -0.00061 1.22197 D36 1.17298 -0.00000 0.00004 -0.00072 -0.00068 1.17230 D37 -2.94180 0.00000 0.00037 -0.00115 -0.00078 -2.94258 D38 -0.89349 0.00000 0.00014 -0.00097 -0.00083 -0.89433 D39 1.16661 0.00000 0.00010 0.00084 0.00094 1.16755 D40 -0.91789 0.00000 -0.00016 0.00128 0.00112 -0.91677 D41 -3.01888 0.00000 -0.00005 0.00107 0.00102 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-0.00000 0.00135 -0.00103 0.00032 -3.11697 D61 1.06333 -0.00000 0.00152 -0.00127 0.00025 1.06357 D62 -1.02543 -0.00000 0.00156 -0.00127 0.00029 -1.02514 D63 1.92098 -0.00000 0.00402 -0.00776 -0.00375 1.91723 D64 -1.24846 0.00000 0.00425 -0.00710 -0.00285 -1.25131 D65 -2.18209 -0.00000 0.00419 -0.00790 -0.00370 -2.18580 D66 0.93166 0.00000 0.00443 -0.00723 -0.00281 0.92885 D67 -0.11697 -0.00000 0.00407 -0.00751 -0.00343 -0.12041 D68 2.99678 0.00000 0.00431 -0.00685 -0.00254 2.99424 D69 -0.00165 -0.00000 -0.00036 0.00049 0.00014 -0.00151 D70 3.14085 -0.00000 -0.00041 0.00058 0.00017 3.14102 D71 3.13601 -0.00000 -0.00006 0.00000 -0.00006 3.13595 D72 -0.00467 -0.00000 -0.00011 0.00009 -0.00002 -0.00470 D73 3.14159 0.00000 0.00034 -0.00046 -0.00012 3.14146 D74 0.00831 0.00000 0.00034 -0.00050 -0.00016 0.00815 D75 0.00383 0.00000 0.00005 0.00002 0.00007 0.00389 D76 -3.12945 0.00000 0.00005 -0.00002 0.00003 -3.12942 D77 -3.13860 -0.00000 0.00001 0.00001 0.00002 -3.13858 D78 0.00301 -0.00000 -0.00006 0.00011 0.00005 0.00307 D79 0.00210 0.00000 0.00006 -0.00008 -0.00001 0.00209 D80 -3.13947 0.00000 -0.00001 0.00003 0.00002 -3.13945 D81 -0.00054 0.00000 0.00006 -0.00013 -0.00007 -0.00062 D82 -3.14084 -0.00000 0.00000 -0.00001 -0.00000 -3.14084 D83 3.13257 0.00000 0.00005 -0.00009 -0.00003 3.13253 D84 -0.00773 -0.00000 -0.00000 0.00004 0.00003 -0.00769 D85 0.00073 -0.00001 -0.00041 -0.00047 -0.00089 -0.00016 D86 3.14089 -0.00000 0.00023 -0.00306 -0.00283 3.13806 D87 -3.14118 -0.00001 -0.00070 0.00144 0.00074 -3.14044 D88 -0.00102 0.00000 -0.00005 -0.00115 -0.00120 -0.00222 D89 -3.10145 -0.00000 0.00345 -0.02343 -0.01997 -3.12143 D90 0.04050 -0.00000 0.00351 -0.02369 -0.02018 0.02032 D91 0.04047 -0.00000 0.00375 -0.02542 -0.02167 0.01880 D92 -3.10076 -0.00000 0.00380 -0.02567 -0.02187 -3.12263 D93 -3.14149 0.00000 0.00002 -0.00003 -0.00002 -3.14151 D94 0.00153 0.00000 0.00005 -0.00004 0.00001 0.00154 D95 0.00008 0.00000 0.00009 -0.00014 -0.00005 0.00003 D96 -3.14009 0.00000 0.00012 -0.00015 -0.00002 -3.14011 D97 3.14076 -0.00000 -0.00008 0.00014 0.00006 3.14082 D98 -0.00228 -0.00000 -0.00011 0.00014 0.00003 -0.00224 D99 -0.00211 -0.00000 -0.00002 0.00001 -0.00001 -0.00212 D100 3.13804 0.00000 -0.00006 0.00002 -0.00003 3.13801 D101 -3.13999 -0.00000 0.00038 -0.00180 -0.00142 -3.14141 D102 0.00451 -0.00000 0.00062 -0.00375 -0.00313 0.00138 D103 0.00125 -0.00000 0.00032 -0.00154 -0.00122 0.00003 D104 -3.13744 -0.00000 0.00056 -0.00349 -0.00293 -3.14036 D105 3.14039 0.00000 -0.00031 0.00160 0.00129 -3.14150 D106 0.00008 -0.00000 -0.00029 0.00121 0.00093 0.00100 D107 -0.00085 0.00000 -0.00025 0.00135 0.00109 0.00024 D108 -3.14116 -0.00000 -0.00023 0.00096 0.00073 -3.14044 D109 -0.00080 -0.00000 -0.00016 0.00065 0.00050 -0.00031 D110 -3.14098 -0.00000 -0.00002 -0.00020 -0.00022 -3.14120 D111 3.13793 0.00000 -0.00039 0.00257 0.00218 3.14011 D112 -0.00225 0.00000 -0.00025 0.00171 0.00146 -0.00079 D113 0.00001 -0.00000 0.00002 -0.00026 -0.00024 -0.00023 D114 -3.14099 -0.00000 0.00009 -0.00064 -0.00055 -3.14154 D115 3.14031 0.00000 -0.00000 0.00013 0.00013 3.14044 D116 -0.00069 0.00000 0.00007 -0.00025 -0.00018 -0.00088 D117 -0.00006 0.00000 -0.00009 0.00046 0.00038 0.00032 D118 -3.14126 0.00000 -0.00009 0.00016 0.00007 -3.14119 D119 3.14013 0.00000 -0.00022 0.00131 0.00109 3.14122 D120 -0.00107 0.00000 -0.00022 0.00101 0.00078 -0.00029 D121 0.00045 -0.00000 0.00015 -0.00066 -0.00050 -0.00005 D122 -3.14154 0.00000 0.00015 -0.00035 -0.00020 3.14145 D123 3.14145 0.00000 0.00008 -0.00028 -0.00019 3.14126 D124 -0.00053 0.00000 0.00008 0.00003 0.00011 -0.00042 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.092421 0.000006 NO RMS Displacement 0.013734 0.000004 NO Predicted change in Energy=-3.327415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750959 -1.700345 2.561635 2 9 0 -3.565271 -1.134793 1.727911 3 9 0 -6.997620 -1.092731 -1.446407 4 8 0 -0.864136 0.298194 -1.248444 5 7 0 -2.136360 2.031885 0.744593 6 7 0 1.551069 -1.019672 0.226970 7 7 0 -1.834924 2.740890 -0.363407 8 7 0 -3.518956 3.727563 0.761622 9 7 0 8.660023 0.908209 -1.679777 10 6 0 -1.554751 -0.206049 -0.134427 11 6 0 -0.883983 -1.559505 0.255335 12 6 0 -1.434098 0.799013 1.033893 13 6 0 -3.029569 -0.449653 -0.476223 14 6 0 -0.801257 -2.503580 -0.945246 15 6 0 0.479866 -1.381293 0.865446 16 6 0 -3.962553 -0.897958 0.459218 17 6 0 -3.506654 -0.231592 -1.770247 18 6 0 2.651183 -0.965308 1.052609 19 6 0 -5.296946 -1.121580 0.165257 20 6 0 -4.837482 -0.442087 -2.116487 21 6 0 -3.142172 2.630417 1.398891 22 6 0 2.402609 -1.303990 2.359705 23 6 0 -5.711626 -0.884104 -1.136377 24 6 0 3.948049 -0.566690 0.487619 25 6 0 -2.693845 3.745457 -0.310018 26 6 0 5.110468 -0.515128 1.271442 27 6 0 4.034517 -0.227078 -0.870276 28 6 0 6.322684 -0.136803 0.720129 29 6 0 5.241835 0.152721 -1.433437 30 6 0 6.395309 0.199993 -0.639302 31 6 0 7.643798 0.590438 -1.212716 32 1 0 -1.525454 -2.011456 1.018100 33 1 0 -0.376929 1.030344 1.187658 34 1 0 -1.849668 0.392010 1.955606 35 1 0 -0.145883 -2.085951 -1.711001 36 1 0 -1.792088 -2.663842 -1.377867 37 1 0 -0.401387 -3.471653 -0.632809 38 1 0 -1.066927 1.251795 -1.304432 39 1 0 -2.800099 0.106032 -2.520049 40 1 0 -5.984578 -1.468462 0.927288 41 1 0 -5.195385 -0.269704 -3.125216 42 1 0 -3.554609 2.243159 2.320249 43 1 0 3.085425 -1.344174 3.196297 44 1 0 -2.715902 4.513845 -1.070711 45 1 0 5.075030 -0.773258 2.324548 46 1 0 3.136711 -0.265525 -1.476628 47 1 0 7.215386 -0.100706 1.335224 48 1 0 5.297788 0.413518 -2.484969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.432243 0.000000 3 F 8.744945 4.675371 0.000000 4 O 4.595584 4.267115 6.292336 0.000000 5 N 5.056460 3.610616 6.180255 2.931968 0.000000 6 N 2.560108 5.333199 8.711235 3.121992 4.814257 7 N 5.913310 4.731662 6.520964 2.773533 1.349525 8 N 7.136834 4.957657 6.341272 4.780063 2.187963 9 N 9.345985 12.854727 15.786703 9.553416 11.122145 10 C 3.849411 2.893623 5.668538 1.404367 2.473721 11 C 2.830527 3.088392 6.363204 2.390145 3.834828 12 C 3.654485 2.960264 6.378351 2.405149 1.448047 13 C 5.008513 2.369515 4.135243 2.417582 2.906243 14 C 3.918261 4.081558 6.374682 2.818834 5.020807 15 C 1.747095 4.143397 7.832032 3.015883 4.302212 16 C 5.223138 1.350372 3.589008 3.734579 3.464159 17 C 6.248976 3.613353 3.610163 2.745151 3.650405 18 C 2.535407 6.255322 9.967984 4.387339 5.656731 19 C 6.531060 2.332544 2.343201 4.864577 4.502141 20 C 7.395857 4.108255 2.353411 4.133884 4.647836 21 C 5.938344 3.803166 6.068116 4.199654 1.340896 22 C 1.710504 6.003614 10.143739 5.124194 5.859940 23 C 7.490430 3.588012 1.339188 4.990847 4.982325 24 C 3.975940 7.636166 11.127662 5.188359 6.621078 25 C 7.054772 5.359979 6.574338 4.013987 2.087899 26 C 4.698368 8.709810 12.422807 6.535076 7.699439 27 C 4.972955 8.082778 11.081035 4.941227 6.766864 28 C 6.072885 9.989157 13.529161 7.464240 8.732653 29 C 6.289866 9.445471 12.302666 6.110504 7.919144 30 C 6.761359 10.324655 13.479359 7.285618 8.835178 31 C 8.185637 11.716097 14.739701 8.513027 10.077714 32 H 2.767913 2.330927 6.071446 3.302885 4.098368 33 H 3.258313 3.891685 7.435006 2.589982 2.072436 34 H 3.392415 2.307870 6.346618 3.353508 2.058625 35 H 4.382742 4.941966 6.928405 2.532587 5.191196 36 H 4.786970 3.889476 5.437891 3.106687 5.164611 37 H 3.830131 4.587382 7.059143 3.847713 5.932647 38 H 5.192910 4.597024 6.378877 0.976531 2.439413 39 H 6.457284 4.491136 4.495434 2.324190 3.848032 40 H 6.934861 2.570093 2.608038 5.837278 5.205245 41 H 8.351408 5.192157 2.596887 4.754420 5.443379 42 H 5.843578 3.429510 6.096736 4.874126 2.130436 43 H 2.445279 6.814085 11.103410 6.168640 6.683986 44 H 7.989319 6.360882 7.064556 4.607856 3.129109 45 H 4.428690 8.668418 12.651919 7.013414 7.897419 46 H 4.904905 7.479389 10.168081 4.046805 6.165809 47 H 6.771392 10.837255 14.516581 8.491945 9.609992 48 H 7.114090 9.934759 12.430787 6.285825 8.265334 6 7 8 9 10 6 N 0.000000 7 N 5.094637 0.000000 8 N 6.966150 2.252815 0.000000 9 N 7.608524 10.734778 12.737217 0.000000 10 C 3.230899 2.969071 4.487126 10.390923 0.000000 11 C 2.494334 4.447531 5.928954 10.046010 1.560028 12 C 3.587473 2.425695 3.605158 10.453096 1.545859 13 C 4.669224 3.408735 4.384164 11.829577 1.533381 14 C 3.018197 5.376939 7.009024 10.084427 2.550261 15 C 1.298421 4.884744 6.488587 8.867635 2.553548 16 C 5.519853 4.294733 4.656572 12.929306 2.574618 17 C 5.494589 3.689110 4.699512 12.220284 2.546858 18 C 1.376548 5.988836 7.757468 6.861644 4.435697 19 C 6.849051 5.213804 5.199142 14.223964 3.864198 20 C 6.829274 4.713808 5.235265 13.571906 3.841952 21 C 6.059955 2.196996 1.323558 12.318116 3.593954 22 C 2.313983 6.460116 7.933179 7.769586 4.804880 23 C 7.390794 5.363476 5.447721 14.493169 4.329350 24 C 2.453292 6.716183 8.618112 5.392183 5.549578 25 C 6.404225 1.322780 1.352605 11.782891 4.116159 26 C 3.743636 7.843014 9.629501 4.830624 6.818882 27 C 2.828369 6.596674 8.680855 4.831094 5.637539 28 C 4.877599 8.717898 10.573217 3.509238 7.923954 29 C 4.213455 7.610789 9.713353 3.509338 6.928905 30 C 5.069977 8.617947 10.615978 2.590962 7.976417 31 C 6.464247 9.756636 11.762085 1.162686 9.295720 32 H 3.327840 4.958743 6.080803 10.933752 2.142118 33 H 2.973661 2.730847 4.162791 9.481750 2.159593 34 H 4.067683 3.300800 3.916380 11.132658 2.193830 35 H 2.787890 5.288409 7.161593 9.301073 2.829227 36 H 4.056537 5.499281 6.957696 11.049765 2.764637 37 H 3.250157 6.381481 7.968211 10.118720 3.498972 38 H 3.789282 1.921654 4.050982 9.740251 1.931889 39 H 5.267446 3.539088 4.939798 11.518851 2.709148 40 H 7.581413 6.050137 5.753729 15.063521 4.726974 41 H 7.570618 5.289987 5.822033 13.980311 4.712016 42 H 6.410603 3.225998 2.152683 12.922056 4.002935 43 H 3.358043 7.319090 8.675713 7.741154 5.824112 44 H 7.107097 2.102325 2.149553 11.949194 4.949980 45 H 4.108388 8.204987 9.826328 5.631529 7.093820 46 H 2.446476 5.915654 8.077897 5.650300 4.880048 47 H 5.844417 9.636811 11.410993 3.492152 8.893046 48 H 4.842164 7.797005 9.962842 3.492517 7.270915 11 12 13 14 15 11 C 0.000000 12 C 2.543892 0.000000 13 C 2.523983 2.526885 0.000000 14 C 1.529548 3.901872 3.066590 0.000000 15 C 1.504685 2.906092 3.870938 2.485842 0.000000 16 C 3.155441 3.098878 1.395165 3.813703 4.487061 17 C 3.569978 3.636047 1.396301 3.627910 4.915387 18 C 3.672344 4.450022 5.905436 4.275166 2.218713 19 C 4.435554 4.400545 2.450302 4.832635 5.824884 20 C 4.743872 4.800859 2.441120 4.681097 6.168324 21 C 4.895159 2.530766 3.607709 6.110056 5.431163 22 C 3.910927 4.571731 6.187160 4.756730 2.436335 23 C 5.069435 5.083326 2.796065 5.174066 6.526030 24 C 4.938438 5.579522 7.044846 5.325463 3.582544 25 C 5.633635 3.474851 4.211803 6.560173 6.143103 26 C 6.169006 6.679427 8.325793 6.619376 4.728377 27 C 5.218621 5.880857 7.078569 5.345353 4.120739 28 C 7.360445 7.819327 9.433651 7.689320 5.975650 29 C 6.580981 7.146572 8.348368 6.619156 5.505852 30 C 7.542168 8.028575 9.448649 7.693730 6.305331 31 C 8.916304 9.354088 10.749185 8.997969 7.715465 32 H 1.094329 2.811998 2.633361 2.149739 2.107538 33 H 2.798865 1.093053 3.463437 4.149452 2.579517 34 H 2.762586 1.089911 2.830965 4.230668 3.124065 35 H 2.165275 4.185327 3.538049 1.091013 2.743389 36 H 2.170614 4.235104 2.692016 1.092973 3.440807 37 H 2.162871 4.699253 4.008035 1.093013 2.718636 38 H 3.220209 2.409895 2.726320 3.781856 3.746210 39 H 3.761419 3.869973 2.130415 3.644921 4.942862 40 H 5.145472 5.085240 3.426352 5.607554 6.465327 41 H 5.628491 5.708557 3.426413 5.389883 7.026343 42 H 5.084915 2.869989 3.917546 6.385604 5.615166 43 H 4.944878 5.449342 7.188931 5.796801 3.496167 44 H 6.480734 4.457842 5.008805 7.275017 6.979562 45 H 6.356859 6.819573 8.581000 6.943797 4.859446 46 H 4.565091 5.322430 6.249619 4.560576 3.713364 47 H 8.300242 8.701372 10.409717 8.674152 6.872250 48 H 7.043889 7.605872 8.609588 6.933871 6.136693 16 17 18 19 20 16 C 0.000000 17 C 2.371160 0.000000 18 C 6.640643 6.813648 0.000000 19 C 1.384567 2.782696 7.999035 0.000000 20 C 2.758183 1.391148 8.148437 2.424700 0.000000 21 C 3.742384 4.285718 6.827305 4.499154 4.967116 22 C 6.655223 7.288754 1.372951 8.008247 8.555588 23 C 2.367567 2.385260 8.644930 1.386581 1.385685 24 C 7.917586 7.796336 1.469684 9.267241 9.164194 25 C 4.874694 4.313913 7.253783 5.539862 5.039249 26 C 9.117344 9.142596 2.509708 10.483591 10.509287 27 C 8.134541 7.594684 2.481146 9.431260 8.961676 28 C 10.316662 10.140357 3.778477 11.674479 11.519066 29 C 9.455518 8.763401 3.760570 10.735248 10.119930 30 C 10.473659 9.975679 4.270711 11.794180 11.347684 31 C 11.820239 11.194604 5.698969 13.126030 12.556483 32 H 2.737092 3.855898 4.305800 3.967791 4.822663 33 H 4.135900 4.487412 3.629094 5.466503 5.742993 34 H 2.892659 4.125102 4.787000 4.168936 5.119052 35 H 4.548422 3.838871 4.088638 5.566309 4.987765 36 H 3.347259 3.001589 5.341805 4.128418 3.841377 37 H 4.527508 4.629734 4.294250 5.488738 5.573016 38 H 4.014542 2.893041 4.929049 5.068131 4.212571 39 H 3.351914 1.084165 6.605159 3.866800 2.148075 40 H 2.152475 3.866090 8.651313 1.083446 3.410841 41 H 3.842232 2.165458 8.916654 3.400474 1.084134 42 H 3.673754 4.781094 7.100212 4.359037 5.342372 43 H 7.573948 8.328259 2.219798 8.916327 9.581852 44 H 5.760420 4.861463 7.958342 6.320397 5.491450 45 H 9.228917 9.523972 2.744039 10.600082 10.866938 46 H 7.385595 6.649937 2.668796 8.634535 8.001772 47 H 11.240520 11.163477 4.653961 12.608308 12.542028 48 H 9.805209 8.856929 4.628189 11.028536 10.177993 21 22 23 24 25 21 C 0.000000 22 C 6.866390 0.000000 23 C 5.038009 8.845321 0.000000 24 C 7.830909 2.537065 9.800380 0.000000 25 C 2.089182 7.654945 5.587728 7.958994 0.000000 26 C 8.832709 3.023098 11.092856 1.402945 9.031107 27 C 8.051041 3.775665 9.771888 1.402388 7.833631 28 C 9.884418 4.406532 12.199577 2.424408 9.870711 29 C 9.189811 4.956928 11.006432 2.425261 8.783213 30 C 10.051106 5.215138 12.165534 2.801221 9.761734 31 C 11.283579 6.619752 13.436795 4.229497 10.846007 32 H 4.930087 4.210712 4.841149 5.685771 6.022547 33 H 3.201784 3.814268 6.125785 4.663261 3.870785 34 H 2.644043 4.595822 5.109163 6.057030 4.134162 35 H 6.394787 4.865894 5.722947 4.889005 6.516147 36 H 6.128808 5.780495 4.311446 6.389621 6.559922 37 H 6.991063 4.638567 5.928544 5.348997 7.579329 38 H 3.676302 5.656468 5.115030 5.627462 3.139119 39 H 4.674144 7.271062 3.372226 7.418634 4.259218 40 H 5.010238 8.510216 2.162103 9.983164 6.288465 41 H 5.752733 9.427812 2.144638 9.835811 5.504958 42 H 1.081191 6.933417 5.136220 8.218495 3.148987 43 H 7.603354 1.080619 9.816915 2.947123 8.461592 44 H 3.134954 8.474321 6.173858 8.523408 1.081462 45 H 8.942273 2.724839 11.328823 2.164962 9.365636 46 H 7.488622 4.041630 8.876457 2.146448 7.172471 47 H 10.711773 5.065597 13.184466 3.407501 10.756051 48 H 9.551541 5.899387 11.167351 3.408648 8.927397 26 27 28 29 30 26 C 0.000000 27 C 2.414042 0.000000 28 C 1.384393 2.788054 0.000000 29 C 2.789202 1.385284 2.426913 0.000000 30 C 2.411050 2.410202 1.402412 1.401209 0.000000 31 C 3.716326 3.716518 2.451553 2.451477 1.428277 32 H 6.807249 6.137040 8.074428 7.515976 8.389039 33 H 5.701493 5.027630 6.816570 6.261858 7.063318 34 H 7.052267 6.556868 8.282112 7.863351 8.645812 35 H 6.244332 4.651664 7.179968 5.840908 7.011510 36 H 7.699421 6.335992 8.754258 7.577082 8.705199 37 H 6.538178 5.500991 7.626585 6.754483 7.725031 38 H 6.922236 5.329193 7.786746 6.405083 7.565293 39 H 8.794221 7.038799 9.684157 8.115147 9.386244 40 H 11.141244 10.254489 12.380829 11.585922 12.589660 41 H 11.207205 9.501457 12.143734 10.581877 11.863582 42 H 9.153780 8.595136 10.285208 9.789663 10.579902 43 H 2.914307 4.322695 4.250764 5.322145 5.296377 44 H 9.593139 8.251345 10.321418 9.081660 10.090074 45 H 1.084858 3.404097 2.129759 3.873978 3.387442 46 H 3.392625 1.084065 3.872045 2.146704 3.396510 47 H 2.146274 3.872741 1.084694 3.409489 2.159097 48 H 3.874028 2.147894 3.409680 1.084834 2.157922 31 32 33 34 35 31 C 0.000000 32 H 9.788850 0.000000 33 H 8.383756 3.255827 0.000000 34 H 10.010172 2.600131 1.779375 0.000000 35 H 8.251696 3.058882 4.262265 4.742065 0.000000 36 H 9.982662 2.497470 4.715040 4.522564 1.776211 37 H 9.031162 2.474107 4.856200 4.870863 1.774246 38 H 8.736277 4.031527 2.595314 3.461180 3.486282 39 H 10.536544 4.315898 4.524733 4.584386 3.536129 40 H 13.948165 4.492980 6.144717 4.649330 6.436786 41 H 13.009309 5.802514 6.596100 6.119350 5.549435 42 H 11.858231 4.890277 3.584876 2.542939 6.827267 43 H 6.630300 5.142958 4.654122 5.376689 5.922260 44 H 11.078659 6.954125 4.765061 5.186374 7.111419 45 H 4.579353 6.841515 5.854003 7.031743 6.728057 46 H 4.595231 5.568459 4.596016 6.089053 3.760892 47 H 2.674550 8.952866 7.677518 9.099607 8.210296 48 H 2.674638 8.044167 6.787568 8.414589 6.039862 36 37 38 39 40 36 H 0.000000 37 H 1.772489 0.000000 38 H 3.982896 4.817155 0.000000 39 H 3.161150 4.702694 2.407152 0.000000 40 H 4.931495 6.133408 6.046789 4.950159 0.000000 41 H 4.513043 6.280684 4.761762 2.498960 4.299144 42 H 6.392277 7.163968 4.506626 5.344632 4.649862 43 H 6.815763 5.598757 6.651138 8.331813 9.350336 44 H 7.243409 8.325679 3.662611 4.640742 7.103818 45 H 8.027421 6.783689 7.415792 9.287676 11.169179 46 H 5.482220 4.848652 4.472414 6.039247 9.509142 47 H 9.750133 8.558719 8.797372 10.733863 13.276905 48 H 7.807827 7.141824 6.527325 8.103799 11.936378 41 42 43 44 45 41 H 0.000000 42 H 6.217694 0.000000 43 H 10.473196 7.597793 0.000000 44 H 5.766383 4.166300 9.283272 0.000000 45 H 11.637651 9.141633 2.245979 10.008989 0.000000 46 H 8.493627 8.092190 4.796075 7.567050 4.296953 47 H 13.189061 11.066018 4.697486 11.212185 2.451980 48 H 10.534866 10.237316 6.345141 9.112192 4.958781 46 47 48 46 H 0.000000 47 H 4.956739 0.000000 48 H 2.479537 4.305285 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760787 0.0623148 0.0596410 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4422976743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000002 -0.000469 0.000055 Rot= 1.000000 -0.000267 -0.000038 0.000091 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3488. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3431 3137. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3488. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1627 991. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091599 A.U. after 9 cycles NFock= 9 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 0.000000223 -0.000043599 -0.000059725 2 9 0.000001357 0.000000625 -0.000014382 3 9 -0.000060725 -0.000006149 -0.000016439 4 8 -0.000010193 -0.000017385 -0.000035330 5 7 -0.000107281 0.000009336 0.000038872 6 7 0.000000228 -0.000028434 0.000029356 7 7 -0.000014396 0.000031221 0.000018433 8 7 0.000021102 -0.000027906 -0.000045979 9 7 -0.000039699 -0.000010911 0.000032299 10 6 0.000027686 -0.000053443 0.000053341 11 6 -0.000000700 0.000057571 -0.000005617 12 6 0.000015255 -0.000022625 -0.000058809 13 6 -0.000015849 0.000006707 -0.000045585 14 6 -0.000006298 0.000008174 0.000004764 15 6 0.000003895 0.000039984 0.000021038 16 6 0.000048000 -0.000002726 0.000047019 17 6 0.000024318 0.000010265 0.000025452 18 6 0.000016692 -0.000003552 -0.000010280 19 6 -0.000072727 0.000002341 -0.000057981 20 6 -0.000038127 -0.000010127 -0.000003896 21 6 0.000087799 -0.000023326 0.000023100 22 6 -0.000012062 0.000029787 0.000013094 23 6 0.000102848 0.000010544 0.000046633 24 6 -0.000008953 -0.000016160 -0.000009080 25 6 0.000004947 0.000032758 -0.000012276 26 6 -0.000007260 0.000016224 -0.000037602 27 6 -0.000004603 -0.000010070 0.000032015 28 6 -0.000044829 -0.000003824 -0.000023010 29 6 0.000024417 0.000002556 0.000023850 30 6 0.000003398 -0.000002801 0.000021503 31 6 0.000057076 0.000024991 -0.000062714 32 1 0.000008680 -0.000027113 0.000006544 33 1 -0.000002584 0.000011976 0.000017885 34 1 -0.000012007 -0.000018375 0.000012149 35 1 -0.000005689 0.000001101 0.000002509 36 1 -0.000011292 -0.000000863 -0.000007319 37 1 0.000004811 -0.000007517 -0.000010465 38 1 0.000011805 0.000028973 0.000001313 39 1 0.000001729 0.000001337 0.000002248 40 1 0.000016420 -0.000001827 0.000008147 41 1 0.000006130 0.000004503 0.000006034 42 1 -0.000016463 0.000003246 0.000010195 43 1 0.000002576 0.000006204 -0.000003390 44 1 -0.000007803 0.000007298 0.000004993 45 1 0.000009645 -0.000012845 0.000021949 46 1 -0.000003522 0.000001241 -0.000004537 47 1 0.000003311 -0.000001851 0.000002170 48 1 -0.000001287 0.000004467 -0.000002488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107281 RMS 0.000028061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063091 RMS 0.000014947 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 22 23 24 25 DE= 1.82D-08 DEPred=-3.33D-07 R=-5.46D-02 Trust test=-5.46D-02 RLast= 4.37D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00049 0.00251 0.00360 0.00529 Eigenvalues --- 0.00583 0.01006 0.01337 0.01371 0.01516 Eigenvalues --- 0.01798 0.01839 0.01994 0.02062 0.02076 Eigenvalues --- 0.02131 0.02141 0.02161 0.02175 0.02183 Eigenvalues --- 0.02186 0.02205 0.02214 0.02215 0.02238 Eigenvalues --- 0.02247 0.02269 0.02276 0.02286 0.02367 Eigenvalues --- 0.02433 0.02498 0.02524 0.02911 0.03900 Eigenvalues --- 0.04783 0.04939 0.05091 0.05543 0.05614 Eigenvalues --- 0.05695 0.05849 0.05974 0.06659 0.06761 Eigenvalues --- 0.07731 0.08137 0.09165 0.09392 0.12585 Eigenvalues --- 0.14844 0.15679 0.15921 0.15999 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16012 0.16013 Eigenvalues --- 0.16060 0.16139 0.16373 0.16739 0.17105 Eigenvalues --- 0.17921 0.18919 0.20346 0.22017 0.22204 Eigenvalues --- 0.22640 0.23164 0.23204 0.23573 0.24145 Eigenvalues --- 0.24231 0.24561 0.24898 0.25008 0.25021 Eigenvalues --- 0.25125 0.25324 0.25892 0.26375 0.26541 Eigenvalues --- 0.27691 0.28532 0.29478 0.29922 0.31184 Eigenvalues --- 0.31996 0.33420 0.33829 0.34433 0.34471 Eigenvalues --- 0.34520 0.34646 0.34799 0.35047 0.35369 Eigenvalues --- 0.35406 0.35424 0.35468 0.35500 0.35515 Eigenvalues --- 0.35602 0.35789 0.35868 0.36213 0.36286 Eigenvalues --- 0.37922 0.41204 0.41948 0.42793 0.42961 Eigenvalues --- 0.43004 0.44001 0.45365 0.46012 0.46538 Eigenvalues --- 0.46570 0.47104 0.47490 0.47655 0.47738 Eigenvalues --- 0.48303 0.48856 0.49931 0.52617 0.53103 Eigenvalues --- 0.53379 0.55690 0.56927 0.58334 0.62377 Eigenvalues --- 0.64345 0.65755 1.27007 Eigenvalue 1 is 1.79D-08 Eigenvector: D91 D92 D89 D90 D14 1 0.38763 0.38483 0.34743 0.34463 -0.29262 D15 D13 D19 D11 D12 1 -0.29001 -0.27810 0.14736 -0.13626 -0.13365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.58166785D-06. DIIS inversion failure, remove point 10. 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=T Rises=F RFO-DIIS coefs: 0.49264 0.57851 1.08590 -1.88044 0.72340 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00239056 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30153 -0.00004 -0.00013 -0.00004 -0.00017 3.30136 R2 3.23238 -0.00000 -0.00001 0.00000 -0.00000 3.23238 R3 2.55183 -0.00001 -0.00002 -0.00003 -0.00005 2.55178 R4 2.53070 0.00006 0.00010 0.00003 0.00013 2.53083 R5 2.65387 0.00003 0.00004 0.00005 0.00009 2.65396 R6 1.84538 0.00002 0.00004 0.00001 0.00005 1.84543 R7 2.55023 0.00004 0.00004 0.00001 0.00005 2.55028 R8 2.73641 0.00005 0.00010 0.00001 0.00011 2.73652 R9 2.53393 -0.00006 -0.00008 -0.00001 -0.00009 2.53383 R10 2.45366 -0.00002 -0.00004 0.00003 -0.00001 2.45365 R11 2.60130 -0.00001 -0.00003 0.00001 -0.00002 2.60128 R12 2.49969 -0.00002 -0.00002 0.00001 -0.00001 2.49968 R13 2.50116 0.00003 0.00003 0.00001 0.00004 2.50120 R14 2.55605 -0.00003 -0.00004 -0.00002 -0.00006 2.55600 R15 2.19716 -0.00005 -0.00003 -0.00000 -0.00003 2.19713 R16 2.94803 -0.00002 -0.00012 -0.00002 -0.00014 2.94788 R17 2.92125 -0.00001 -0.00006 -0.00001 -0.00007 2.92118 R18 2.89767 -0.00001 0.00003 0.00002 0.00005 2.89772 R19 2.89043 0.00000 0.00002 0.00001 0.00004 2.89047 R20 2.84344 -0.00000 -0.00001 0.00001 -0.00000 2.84344 R21 2.06798 0.00001 0.00002 -0.00001 0.00001 2.06799 R22 2.06557 0.00000 0.00001 -0.00000 0.00001 2.06558 R23 2.05963 0.00002 0.00004 0.00000 0.00004 2.05968 R24 2.63648 -0.00000 0.00001 0.00003 0.00004 2.63652 R25 2.63863 -0.00003 -0.00005 -0.00002 -0.00007 2.63856 R26 2.06172 -0.00001 -0.00001 -0.00000 -0.00001 2.06171 R27 2.06542 0.00001 0.00003 -0.00000 0.00003 2.06545 R28 2.06550 0.00001 0.00001 -0.00000 0.00001 2.06551 R29 2.61645 0.00003 0.00006 -0.00001 0.00005 2.61650 R30 2.62889 0.00002 0.00002 0.00002 0.00004 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59450 -0.00001 0.00005 -0.00004 0.00001 2.59451 R33 2.77730 -0.00002 0.00002 -0.00006 -0.00004 2.77726 R34 2.62026 -0.00004 -0.00007 0.00001 -0.00006 2.62020 R35 2.04742 -0.00000 -0.00001 0.00000 -0.00001 2.04741 R36 2.61856 -0.00001 -0.00002 -0.00002 -0.00004 2.61852 R37 2.04872 -0.00001 -0.00001 0.00000 -0.00001 2.04870 R38 2.04316 0.00001 0.00002 -0.00000 0.00002 2.04317 R39 2.04207 -0.00000 -0.00002 0.00003 0.00000 2.04208 R40 2.65118 -0.00002 0.00004 -0.00006 -0.00002 2.65116 R41 2.65013 -0.00003 -0.00003 0.00001 -0.00002 2.65011 R42 2.04367 0.00000 0.00001 0.00000 0.00001 2.04367 R43 2.61612 -0.00001 -0.00003 0.00001 -0.00002 2.61610 R44 2.05009 0.00002 0.00001 0.00004 0.00005 2.05014 R45 2.61781 0.00002 0.00002 -0.00000 0.00002 2.61783 R46 2.04859 0.00000 0.00003 -0.00002 0.00001 2.04859 R47 2.65018 -0.00001 -0.00003 0.00002 -0.00001 2.65017 R48 2.04977 0.00000 0.00001 0.00001 0.00001 2.04979 R49 2.64790 -0.00002 -0.00004 0.00001 -0.00003 2.64787 R50 2.05004 0.00000 0.00001 0.00000 0.00001 2.05005 R51 2.69905 0.00003 0.00005 -0.00001 0.00004 2.69909 A1 1.56370 0.00001 0.00002 0.00002 0.00004 1.56374 A2 1.86919 0.00002 0.00009 -0.00004 0.00005 1.86923 A3 2.09787 -0.00001 -0.00009 -0.00001 -0.00009 2.09778 A4 1.91098 -0.00001 -0.00002 0.00000 -0.00001 1.91097 A5 2.27356 0.00002 0.00014 0.00000 0.00014 2.27370 A6 1.95562 0.00001 0.00008 -0.00007 0.00001 1.95562 A7 1.79344 0.00003 0.00006 -0.00002 0.00004 1.79348 A8 1.79136 0.00004 0.00007 -0.00001 0.00006 1.79142 A9 1.87366 -0.00001 -0.00001 0.00005 0.00003 1.87369 A10 1.90466 0.00001 0.00014 0.00002 0.00016 1.90482 A11 1.93179 0.00001 -0.00006 -0.00002 -0.00008 1.93171 A12 1.91951 0.00002 0.00008 -0.00001 0.00006 1.91957 A13 1.90859 0.00000 0.00003 0.00000 0.00003 1.90862 A14 1.92498 -0.00003 -0.00016 -0.00003 -0.00020 1.92478 A15 1.94190 -0.00003 -0.00012 0.00002 -0.00010 1.94180 A16 1.96956 0.00001 0.00011 0.00006 0.00017 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1.02296 D60 -3.11697 0.00000 -0.00015 0.00017 0.00003 -3.11694 D61 1.06357 0.00001 -0.00009 0.00019 0.00010 1.06367 D62 -1.02514 0.00000 -0.00012 0.00020 0.00009 -1.02505 D63 1.91723 0.00002 0.00206 0.00016 0.00221 1.91945 D64 -1.25131 0.00000 0.00180 -0.00033 0.00146 -1.24984 D65 -2.18580 0.00000 0.00205 0.00024 0.00229 -2.18351 D66 0.92885 -0.00001 0.00179 -0.00025 0.00154 0.93039 D67 -0.12041 -0.00000 0.00185 0.00019 0.00204 -0.11836 D68 2.99424 -0.00001 0.00159 -0.00030 0.00129 2.99553 D69 -0.00151 -0.00000 -0.00016 -0.00003 -0.00019 -0.00171 D70 3.14102 -0.00000 -0.00018 -0.00002 -0.00021 3.14082 D71 3.13595 0.00000 0.00003 -0.00002 0.00001 3.13596 D72 -0.00470 -0.00000 0.00001 -0.00001 -0.00000 -0.00470 D73 3.14146 0.00000 0.00015 0.00003 0.00017 -3.14155 D74 0.00815 0.00000 0.00016 0.00004 0.00020 0.00835 D75 0.00389 -0.00000 -0.00004 0.00002 -0.00002 0.00387 D76 -3.12942 -0.00000 -0.00003 0.00003 0.00000 -3.12942 D77 -3.13858 0.00000 -0.00001 0.00001 -0.00001 -3.13858 D78 0.00307 -0.00000 -0.00003 -0.00001 -0.00003 0.00303 D79 0.00209 0.00000 0.00001 -0.00000 0.00001 0.00210 D80 -3.13945 -0.00000 -0.00000 -0.00001 -0.00002 -3.13947 D81 -0.00062 0.00000 0.00005 -0.00001 0.00004 -0.00057 D82 -3.14084 -0.00000 -0.00001 0.00000 -0.00000 -3.14085 D83 3.13253 0.00000 0.00004 -0.00002 0.00002 3.13255 D84 -0.00769 -0.00000 -0.00002 -0.00001 -0.00003 -0.00772 D85 -0.00016 0.00002 0.00009 0.00068 0.00076 0.00060 D86 3.13806 0.00000 0.00016 0.00009 0.00025 3.13831 D87 -3.14044 0.00002 -0.00014 0.00059 0.00045 -3.13999 D88 -0.00222 0.00000 -0.00007 0.00000 -0.00007 -0.00229 D89 -3.12143 -0.00000 0.00057 -0.00002 0.00055 -3.12088 D90 0.02032 0.00000 0.00077 -0.00011 0.00066 0.02098 D91 0.01880 0.00000 0.00081 0.00007 0.00088 0.01968 D92 -3.12263 0.00000 0.00101 -0.00002 0.00099 -3.12164 D93 -3.14151 0.00000 0.00002 -0.00000 0.00002 -3.14149 D94 0.00154 0.00000 0.00000 0.00001 0.00001 0.00155 D95 0.00003 0.00000 0.00003 0.00001 0.00005 0.00008 D96 -3.14011 0.00000 0.00001 0.00003 0.00004 -3.14007 D97 3.14082 -0.00000 -0.00005 0.00001 -0.00004 3.14078 D98 -0.00224 -0.00000 -0.00003 -0.00001 -0.00004 -0.00228 D99 -0.00212 -0.00000 0.00001 -0.00000 0.00000 -0.00211 D100 3.13801 0.00000 0.00003 -0.00002 0.00001 3.13802 D101 -3.14141 0.00000 0.00021 -0.00002 0.00019 -3.14122 D102 0.00138 0.00000 0.00036 -0.00001 0.00035 0.00174 D103 0.00003 0.00000 0.00001 0.00007 0.00008 0.00011 D104 -3.14036 0.00000 0.00017 0.00008 0.00024 -3.14012 D105 -3.14150 -0.00000 -0.00025 0.00003 -0.00022 3.14146 D106 0.00100 -0.00000 -0.00017 0.00003 -0.00014 0.00087 D107 0.00024 -0.00000 -0.00006 -0.00006 -0.00012 0.00012 D108 -3.14044 0.00000 0.00003 -0.00006 -0.00003 -3.14047 D109 -0.00031 0.00000 0.00006 -0.00004 0.00002 -0.00029 D110 -3.14120 0.00000 0.00005 -0.00001 0.00004 -3.14116 D111 3.14011 -0.00000 -0.00009 -0.00006 -0.00014 3.13996 D112 -0.00079 -0.00000 -0.00010 -0.00002 -0.00013 -0.00091 D113 -0.00023 0.00000 0.00004 0.00002 0.00006 -0.00017 D114 -3.14154 0.00000 0.00009 -0.00000 0.00009 -3.14145 D115 3.14044 -0.00000 -0.00005 0.00002 -0.00003 3.14041 D116 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00087 D117 0.00032 -0.00000 -0.00009 0.00001 -0.00008 0.00024 D118 -3.14119 -0.00000 -0.00013 0.00003 -0.00010 -3.14129 D119 3.14122 -0.00000 -0.00007 -0.00002 -0.00010 3.14112 D120 -0.00029 -0.00000 -0.00011 -0.00001 -0.00012 -0.00041 D121 -0.00005 -0.00000 0.00004 0.00000 0.00004 -0.00001 D122 3.14145 0.00000 0.00008 -0.00001 0.00006 3.14151 D123 3.14126 -0.00000 -0.00002 0.00002 0.00001 3.14127 D124 -0.00042 -0.00000 0.00002 0.00001 0.00003 -0.00039 Item Value Threshold Converged? Maximum Force 0.000063 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.011127 0.000006 NO RMS Displacement 0.002391 0.000004 NO Predicted change in Energy=-2.281003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750899 -1.704588 2.560488 2 9 0 -3.564205 -1.134799 1.728581 3 9 0 -6.998986 -1.091615 -1.443122 4 8 0 -0.864641 0.296199 -1.250193 5 7 0 -2.134746 2.031886 0.742484 6 7 0 1.550750 -1.020091 0.226943 7 7 0 -1.833006 2.740011 -0.366029 8 7 0 -3.515174 3.729281 0.759352 9 7 0 8.658775 0.913424 -1.677460 10 6 0 -1.554723 -0.207077 -0.135347 11 6 0 -0.884290 -1.560487 0.254847 12 6 0 -1.433242 0.798633 1.032282 13 6 0 -3.029878 -0.450273 -0.476107 14 6 0 -0.802031 -2.504968 -0.945474 15 6 0 0.479597 -1.382628 0.864974 16 6 0 -3.962328 -0.897994 0.460175 17 6 0 -3.507821 -0.232193 -1.769772 18 6 0 2.650846 -0.966560 1.052641 19 6 0 -5.297075 -1.121027 0.167245 20 6 0 -4.839029 -0.442146 -2.114967 21 6 0 -3.139234 2.632127 1.397149 22 6 0 2.402281 -1.306722 2.359358 23 6 0 -5.712585 -0.883561 -1.134093 24 6 0 3.947556 -0.566846 0.488118 25 6 0 -2.690629 3.745682 -0.312709 26 6 0 5.110177 -0.516619 1.271705 27 6 0 4.033666 -0.224634 -0.869137 28 6 0 6.322163 -0.136999 0.720803 29 6 0 5.240773 0.156528 -1.431857 30 6 0 6.394446 0.202522 -0.637963 31 6 0 7.642699 0.594440 -1.210937 32 1 0 -1.525761 -2.012182 1.017771 33 1 0 -0.375942 1.029427 1.185981 34 1 0 -1.849041 0.392304 1.954216 35 1 0 -0.146673 -2.087745 -1.711458 36 1 0 -1.793004 -2.665004 -1.377889 37 1 0 -0.402436 -3.473108 -0.632869 38 1 0 -1.066461 1.250030 -1.306245 39 1 0 -2.801649 0.104975 -2.520140 40 1 0 -5.984209 -1.467478 0.929917 41 1 0 -5.197611 -0.269750 -3.123444 42 1 0 -3.551702 2.245996 2.318976 43 1 0 3.085050 -1.347585 3.195957 44 1 0 -2.712261 4.513660 -1.073833 45 1 0 5.075226 -0.776957 2.324312 46 1 0 3.135708 -0.262071 -1.475335 47 1 0 7.215004 -0.102007 1.335770 48 1 0 5.296352 0.419406 -2.482896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431349 0.000000 3 F 8.744446 4.675391 0.000000 4 O 4.597217 4.267140 6.292331 0.000000 5 N 5.058985 3.611597 6.180126 2.931985 0.000000 6 N 2.560026 5.332058 8.711614 3.122285 4.812819 7 N 5.915702 4.732715 6.521413 2.773390 1.349552 8 N 7.139356 4.959947 6.342623 4.780130 2.187925 9 N 9.346052 12.852920 15.787355 9.552957 11.117877 10 C 3.850450 2.893599 5.668569 1.404414 2.473857 11 C 2.830298 3.087887 6.363367 2.390149 3.834915 12 C 3.656775 2.960404 6.377944 2.405294 1.448103 13 C 5.008841 2.369542 4.135245 2.417577 2.906430 14 C 3.917138 4.081365 6.375537 2.818388 5.020795 15 C 1.747007 4.142412 7.832062 3.016516 4.302174 16 C 5.222683 1.350345 3.589055 3.734584 3.464672 17 C 6.249463 3.613357 3.610199 2.745097 3.650043 18 C 2.535367 6.253963 9.968135 4.388195 5.655861 19 C 6.530402 2.332552 2.343213 4.864579 4.502453 20 C 7.396008 4.108260 2.353423 4.133853 4.647473 21 C 5.940840 3.805283 6.068861 4.199851 1.340847 22 C 1.710501 6.002199 10.143419 5.125524 5.860478 23 C 7.490036 3.587974 1.339258 4.990778 4.982199 24 C 3.975902 7.634650 11.127976 5.188817 6.619102 25 C 7.057253 5.361818 6.575653 4.013981 2.087950 26 C 4.698461 8.708374 12.423072 6.535985 7.698303 27 C 4.972841 8.081100 11.081540 4.940636 6.763026 28 C 6.072953 9.987567 13.529481 7.464760 8.730627 29 C 6.289796 9.443702 12.303238 6.109713 7.914733 30 C 6.761419 10.322969 13.479877 7.285462 8.831723 31 C 8.185725 11.714338 14.740272 8.512657 10.073755 32 H 2.767268 2.330302 6.071213 3.302932 4.098918 33 H 3.260963 3.891441 7.434764 2.590636 2.072440 34 H 3.394733 2.307540 6.345538 3.353583 2.058677 35 H 4.382006 4.941811 6.929535 2.532080 5.190917 36 H 4.785881 3.889580 5.438938 3.105943 5.164643 37 H 3.828234 4.587038 7.059921 3.847388 5.932744 38 H 5.194630 4.597423 6.379411 0.976558 2.439226 39 H 6.458166 4.491120 4.495490 2.324077 3.847397 40 H 6.933734 2.570011 2.608133 5.837243 5.205674 41 H 8.351684 5.192155 2.596901 4.754366 5.442799 42 H 5.846180 3.431982 6.097278 4.874523 2.130478 43 H 2.445309 6.812567 11.102898 6.170116 6.684806 44 H 7.991769 6.362736 7.066221 4.607796 3.129175 45 H 4.429005 8.667336 12.652239 7.015039 7.897815 46 H 4.904696 7.477671 10.168638 4.045386 6.161059 47 H 6.771474 10.835696 14.516855 8.492729 9.608503 48 H 7.113945 9.932852 12.431397 6.284311 8.259805 6 7 8 9 10 6 N 0.000000 7 N 5.093111 0.000000 8 N 6.964451 2.252738 0.000000 9 N 7.608498 10.730039 12.730756 0.000000 10 C 3.230512 2.969172 4.487624 10.389859 0.000000 11 C 2.494439 4.447452 5.929395 10.046100 1.559953 12 C 3.586159 2.425702 3.605222 10.450104 1.545823 13 C 4.669167 3.409183 4.385264 11.829096 1.533409 14 C 3.019106 5.376660 7.009525 10.086033 2.550128 15 C 1.298416 4.884635 6.488526 8.867625 2.553630 16 C 5.519360 4.295545 4.658447 12.928378 2.574602 17 C 5.495161 3.689105 4.699978 12.220761 2.546873 18 C 1.376537 5.988006 7.756078 6.861706 4.435644 19 C 6.848830 5.214573 5.201081 14.223491 3.864203 20 C 6.829922 4.713924 5.235943 13.572755 3.841980 21 C 6.058385 2.196968 1.323580 12.312602 3.594481 22 C 2.313970 6.460762 7.933324 7.769727 4.805274 23 C 7.391015 5.363891 5.449042 14.493460 4.329312 24 C 2.453227 6.714147 8.615255 5.392264 5.549164 25 C 6.402586 1.322776 1.352575 11.776808 4.116557 26 C 3.743599 7.841913 9.627401 4.830646 6.818835 27 C 2.828253 6.592426 8.675852 4.831169 5.636386 28 C 4.877513 8.715800 10.569901 3.509246 7.923588 29 C 4.213349 7.605834 9.707346 3.509409 6.927619 30 C 5.069935 8.614161 10.610895 2.590969 7.975568 31 C 6.464213 9.752247 11.756164 1.162671 9.294724 32 H 3.327848 4.959097 6.081854 10.933811 2.142178 33 H 2.971939 2.730909 4.162451 9.478336 2.159717 34 H 4.066561 3.300836 3.916518 11.129908 2.193663 35 H 2.789002 5.287828 7.161668 9.302908 2.829071 36 H 4.057329 5.499058 6.958487 11.051451 2.764433 37 H 3.251385 6.381268 7.968803 10.121185 3.498893 38 H 3.788655 1.921364 4.050873 9.738137 1.931983 39 H 5.268361 3.538626 4.939613 11.519767 2.709140 40 H 7.580893 6.051027 5.755999 15.062672 4.726917 41 H 7.571558 5.289855 5.822280 13.981781 4.712036 42 H 6.409286 3.226023 2.152648 12.916772 4.003648 43 H 3.358031 7.320073 8.676092 7.741367 5.824590 44 H 7.105468 2.102358 2.149532 11.942635 4.950354 45 H 4.108528 8.205526 9.825999 5.631464 7.094428 46 H 2.446310 5.910260 8.072109 5.650391 4.878395 47 H 5.844326 9.635335 11.408232 3.492152 8.892882 48 H 4.841994 7.790640 9.955422 3.492660 7.269160 11 12 13 14 15 11 C 0.000000 12 C 2.543856 0.000000 13 C 2.523969 2.526707 0.000000 14 C 1.529569 3.901760 3.066820 0.000000 15 C 1.504685 2.906002 3.870943 2.485948 0.000000 16 C 3.155214 3.098730 1.395185 3.813882 4.486584 17 C 3.570205 3.635655 1.396266 3.628536 4.915780 18 C 3.672384 4.449280 5.905442 4.275689 2.218705 19 C 4.435479 4.400295 2.450306 4.833101 5.824535 20 C 4.744119 4.800426 2.441097 4.681912 6.168657 21 C 4.895676 2.530856 3.608633 6.110658 5.431152 22 C 3.910871 4.572187 6.187222 4.756608 2.436321 23 C 5.069499 5.082887 2.795998 5.174754 6.525983 24 C 4.938469 5.577960 7.044708 5.326357 3.582493 25 C 5.633863 3.474927 4.212816 6.560322 6.143032 26 C 6.169059 6.678589 8.325848 6.619941 4.728390 27 C 5.218633 5.877887 7.078067 5.346935 4.120618 28 C 7.360462 7.817847 9.433526 7.690117 5.975613 29 C 6.580995 7.143301 8.347774 6.620846 5.505744 30 C 7.542235 8.026068 9.448292 7.695086 6.305312 31 C 8.916376 9.351279 10.748734 8.999459 7.715454 32 H 1.094334 2.812375 2.633173 2.149640 2.107403 33 H 2.798765 1.093057 3.463441 4.149289 2.579342 34 H 2.762607 1.089934 2.830332 4.230676 3.124003 35 H 2.165279 4.185038 3.538400 1.091009 2.743612 36 H 2.170609 4.234989 2.692230 1.092988 3.440878 37 H 2.162947 4.699262 4.008186 1.093020 2.718754 38 H 3.220124 2.409770 2.726749 3.781546 3.746381 39 H 3.761727 3.869548 2.130367 3.645525 4.943536 40 H 5.145245 5.084982 3.426322 5.607892 6.464690 41 H 5.628818 5.708062 3.426376 5.390815 7.026854 42 H 5.085768 2.870247 3.918502 6.386626 5.615373 43 H 4.944807 5.450019 7.188989 5.796584 3.496154 44 H 6.480905 4.457918 5.009868 7.275067 6.979480 45 H 6.357077 6.819969 8.581479 6.944038 4.859661 46 H 4.565062 5.318697 6.248866 4.562579 3.713168 47 H 8.300248 8.700312 10.409697 8.674742 6.872216 48 H 7.043830 7.601823 8.608695 6.935841 6.136504 16 17 18 19 20 16 C 0.000000 17 C 2.371188 0.000000 18 C 6.640014 6.814285 0.000000 19 C 1.384595 2.782713 7.998577 0.000000 20 C 2.758216 1.391170 8.149047 2.424702 0.000000 21 C 3.743950 4.285974 6.825998 4.500567 4.967435 22 C 6.654488 7.289282 1.372954 8.007492 8.555913 23 C 2.367551 2.385236 8.644979 1.386550 1.385663 24 C 7.916862 7.796968 1.469665 9.266784 9.164915 25 C 4.876299 4.314432 7.252638 5.541550 5.040005 26 C 9.116709 9.143378 2.509730 10.483131 10.510080 27 C 8.133659 7.595079 2.481104 9.430819 8.962372 28 C 10.315900 10.141036 3.778473 11.673964 11.519848 29 C 9.454568 8.763742 3.760556 10.734780 10.120644 30 C 10.472813 9.976215 4.270766 11.793720 11.348484 31 C 11.819333 11.195075 5.699044 13.125546 12.557281 32 H 2.736638 3.855816 4.305646 3.967413 4.822530 33 H 4.135688 4.487408 3.628111 5.466245 5.742902 34 H 2.891887 4.124274 4.786265 4.168018 5.118064 35 H 4.548705 3.839763 4.089427 5.566930 4.988889 36 H 3.347651 3.002122 5.342283 4.129143 3.842219 37 H 4.527558 4.630280 4.294911 5.489076 5.573751 38 H 4.015008 2.893455 4.929095 5.068647 4.213046 39 H 3.351925 1.084165 6.606259 3.866817 2.148121 40 H 2.152434 3.866102 8.650442 1.083443 3.410874 41 H 3.842257 2.165463 8.917595 3.400471 1.084126 42 H 3.675382 4.781340 7.098995 4.360404 5.342581 43 H 7.573122 8.328776 2.219801 8.915405 9.582106 44 H 5.762104 4.862136 7.957237 6.322281 5.492459 45 H 9.228599 9.525071 2.744215 10.599809 10.867922 46 H 7.384626 6.650117 2.668719 8.634101 8.002373 47 H 11.239796 11.164243 4.653940 12.607775 12.542846 48 H 9.804099 8.857007 4.628134 11.028004 10.178584 21 22 23 24 25 21 C 0.000000 22 C 6.866496 0.000000 23 C 5.038788 8.845017 0.000000 24 C 7.828305 2.537091 9.800521 0.000000 25 C 2.089226 7.655356 5.588987 7.956427 0.000000 26 C 8.830805 3.023236 11.093002 1.402932 9.029405 27 C 8.046591 3.775647 9.772093 1.402378 7.828740 28 C 9.881474 4.406653 12.199720 2.424390 9.867816 29 C 9.184573 4.956959 11.006657 2.425280 8.777338 30 C 10.046677 5.215279 12.165769 2.801296 9.756966 31 C 11.278491 6.619925 13.437038 4.229592 10.840425 32 H 4.931210 4.210350 4.840847 5.685660 6.023296 33 H 3.201409 3.814831 6.125523 4.661302 3.870645 34 H 2.644187 4.596148 5.108078 6.055573 4.134291 35 H 6.395002 4.866078 5.723878 4.890193 6.515910 36 H 6.129663 5.780343 4.312318 6.390484 6.560277 37 H 6.991775 4.638221 5.929136 5.350271 7.579529 38 H 3.676264 5.657367 5.115498 5.626824 3.138999 39 H 4.673929 7.272090 3.372221 7.419753 4.259087 40 H 5.011881 8.508958 2.162146 9.982299 6.290375 41 H 5.752701 9.428404 2.144640 9.836957 5.505350 42 H 1.081199 6.933496 5.136851 8.216021 3.149011 43 H 7.603652 1.080620 9.816468 2.947178 8.462304 44 H 3.135000 8.474798 6.175400 8.520822 1.081465 45 H 8.941970 2.725163 11.329113 2.165039 9.365717 46 H 7.483478 4.041545 8.876654 2.146424 7.166588 47 H 10.709318 5.065706 13.184598 3.407463 10.753780 48 H 9.545155 5.899372 11.167528 3.408646 8.919960 26 27 28 29 30 26 C 0.000000 27 C 2.413987 0.000000 28 C 1.384382 2.787975 0.000000 29 C 2.789162 1.385296 2.426831 0.000000 30 C 2.411088 2.410225 1.402407 1.401194 0.000000 31 C 3.716400 3.716561 2.451619 2.451494 1.428297 32 H 6.807119 6.137017 8.074306 7.515980 8.389044 33 H 5.700448 5.024024 6.814804 6.257995 7.060361 34 H 7.051431 6.554249 8.280704 7.860442 8.643524 35 H 6.245172 4.653593 7.181027 5.842903 7.013128 36 H 7.699988 6.337533 8.755070 7.578784 8.706580 37 H 6.538894 5.503399 7.627731 6.757103 7.727088 38 H 6.922263 5.327006 7.786176 6.402556 7.563664 39 H 8.795537 7.039602 9.685361 8.115884 9.387240 40 H 11.140303 10.253735 12.379851 11.585145 12.588815 41 H 11.208424 9.502653 12.145001 10.583148 11.864925 42 H 9.151884 8.591036 10.282317 9.784797 10.575687 43 H 2.914513 4.322716 4.250977 5.322232 5.296591 44 H 9.591444 8.246264 10.318438 9.075436 10.085039 45 H 1.084886 3.404118 2.129704 3.873964 3.387447 46 H 3.392573 1.084070 3.871972 2.146721 3.396530 47 H 2.146231 3.872669 1.084700 3.409427 2.159092 48 H 3.873994 2.147878 3.409628 1.084840 2.157922 31 32 33 34 35 31 C 0.000000 32 H 9.788885 0.000000 33 H 8.380515 3.256036 0.000000 34 H 10.007606 2.600576 1.779363 0.000000 35 H 8.253421 3.058804 4.261981 4.741927 0.000000 36 H 9.984205 2.497354 4.714904 4.522521 1.776204 37 H 9.033455 2.474020 4.856103 4.871046 1.774260 38 H 8.734320 4.031629 2.595510 3.461030 3.485821 39 H 10.537457 4.315908 4.524821 4.583654 3.537073 40 H 13.947307 4.492458 6.144328 4.648396 6.437268 41 H 13.010690 5.802432 6.596021 6.118322 5.550746 42 H 11.853377 4.891795 3.584575 2.543281 6.827879 43 H 6.630561 5.142545 4.654961 5.377211 5.922381 44 H 11.072682 6.954797 4.764979 5.186502 7.111072 45 H 4.579370 6.841481 5.854404 7.032043 6.728584 46 H 4.595268 5.568461 4.591541 6.085865 3.763358 47 H 2.674636 8.952702 7.676265 9.098557 8.211155 48 H 2.674670 8.044160 6.782897 8.411025 6.042139 36 37 38 39 40 36 H 0.000000 37 H 1.772503 0.000000 38 H 3.982522 4.816886 0.000000 39 H 3.161469 4.703264 2.407399 0.000000 40 H 4.932163 6.133599 6.047273 4.950171 0.000000 41 H 4.513929 6.281574 4.762178 2.499005 4.299189 42 H 6.393571 7.165153 4.506729 5.344493 4.651501 43 H 6.815502 5.598242 6.652253 8.332883 9.348838 44 H 7.243666 8.325755 3.662507 4.640721 7.105960 45 H 8.027677 6.783725 7.416868 9.289332 11.168360 46 H 5.484139 4.851697 4.469145 6.039748 9.508477 47 H 9.750750 8.559513 8.797210 10.735187 13.275860 48 H 7.809839 7.144959 6.523789 8.104188 11.935605 41 42 43 44 45 41 H 0.000000 42 H 6.217550 0.000000 43 H 10.473731 7.597987 0.000000 44 H 5.767051 4.166307 9.284079 0.000000 45 H 11.639007 9.141235 2.246371 10.009144 0.000000 46 H 8.494735 8.087562 4.796027 7.560923 4.296994 47 H 13.190366 11.063534 4.697689 11.209869 2.451820 48 H 10.536056 10.231445 6.345193 9.104189 4.958773 46 47 48 46 H 0.000000 47 H 4.956672 0.000000 48 H 2.479510 4.305265 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760212 0.0623372 0.0596387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4340115463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000056 -0.000114 0.000059 Rot= 1.000000 -0.000051 0.000001 -0.000017 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3351 1641. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3631 226. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091617 A.U. after 7 cycles NFock= 7 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 -0.000012860 0.000038520 0.000000230 2 9 0.000002025 -0.000002029 -0.000000029 3 9 -0.000016220 -0.000000207 -0.000005295 4 8 -0.000006571 -0.000003243 -0.000002706 5 7 -0.000030505 0.000004554 0.000011795 6 7 -0.000007842 0.000006342 0.000013093 7 7 -0.000006005 0.000012555 0.000014212 8 7 0.000024838 -0.000001786 0.000003655 9 7 -0.000014683 -0.000002145 0.000013686 10 6 0.000006553 -0.000011201 0.000013007 11 6 0.000004735 0.000010697 -0.000006376 12 6 0.000007589 -0.000007455 -0.000015860 13 6 -0.000003747 -0.000001788 -0.000004222 14 6 -0.000005041 0.000008501 -0.000001112 15 6 0.000011027 -0.000031680 -0.000013578 16 6 0.000019218 0.000001952 0.000003392 17 6 0.000004351 0.000004891 0.000004639 18 6 0.000002840 0.000027057 -0.000000710 19 6 -0.000027281 0.000000489 -0.000022790 20 6 -0.000006327 -0.000000638 -0.000001722 21 6 0.000013732 -0.000014435 0.000003875 22 6 0.000006396 -0.000040787 -0.000004859 23 6 0.000026374 0.000000731 0.000019949 24 6 -0.000004058 0.000000123 -0.000007622 25 6 -0.000005063 0.000000719 -0.000017916 26 6 0.000002404 0.000001180 -0.000011242 27 6 -0.000002649 -0.000002524 0.000019468 28 6 -0.000013089 0.000000805 -0.000012950 29 6 0.000007137 0.000000807 0.000005874 30 6 -0.000001313 -0.000001518 0.000015205 31 6 0.000021737 0.000009527 -0.000027514 32 1 0.000001323 -0.000009801 0.000001381 33 1 0.000001312 0.000002946 0.000007840 34 1 -0.000003617 -0.000008156 0.000004511 35 1 -0.000002189 0.000000942 -0.000000328 36 1 -0.000004304 -0.000000711 -0.000005526 37 1 0.000002970 -0.000001866 -0.000006279 38 1 0.000006129 0.000007266 0.000001836 39 1 -0.000000313 0.000002552 0.000001240 40 1 0.000006079 -0.000001320 0.000002025 41 1 0.000001486 0.000003719 0.000002791 42 1 -0.000005696 -0.000004181 0.000005165 43 1 0.000003516 -0.000001965 -0.000005603 44 1 -0.000003014 0.000004293 0.000006304 45 1 -0.000003037 -0.000006907 0.000004320 46 1 -0.000000706 0.000002271 -0.000004603 47 1 0.000001855 -0.000000491 -0.000000831 48 1 0.000000502 0.000003395 0.000000183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040787 RMS 0.000010753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020352 RMS 0.000005626 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 22 23 24 25 26 DE= -1.78D-07 DEPred=-2.28D-07 R= 7.80D-01 Trust test= 7.80D-01 RLast= 6.66D-03 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00054 0.00272 0.00360 0.00521 Eigenvalues --- 0.00597 0.01006 0.01188 0.01391 0.01509 Eigenvalues --- 0.01801 0.01859 0.01928 0.02062 0.02075 Eigenvalues --- 0.02133 0.02143 0.02172 0.02175 0.02184 Eigenvalues --- 0.02186 0.02201 0.02213 0.02216 0.02238 Eigenvalues --- 0.02248 0.02270 0.02277 0.02287 0.02410 Eigenvalues --- 0.02490 0.02522 0.02888 0.03607 0.03959 Eigenvalues --- 0.04831 0.04926 0.05211 0.05574 0.05612 Eigenvalues --- 0.05695 0.05871 0.05973 0.06606 0.06805 Eigenvalues --- 0.07161 0.08134 0.09132 0.09336 0.12448 Eigenvalues --- 0.14501 0.15555 0.15963 0.15993 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16015 0.16018 Eigenvalues --- 0.16063 0.16084 0.16376 0.16683 0.17228 Eigenvalues --- 0.18025 0.18523 0.20871 0.22002 0.22170 Eigenvalues --- 0.22740 0.22962 0.23348 0.23630 0.24100 Eigenvalues --- 0.24313 0.24478 0.24850 0.24911 0.25005 Eigenvalues --- 0.25080 0.25374 0.25930 0.26417 0.26668 Eigenvalues --- 0.27554 0.28453 0.29298 0.29753 0.31080 Eigenvalues --- 0.31943 0.33281 0.33808 0.34437 0.34477 Eigenvalues --- 0.34520 0.34671 0.34808 0.35102 0.35303 Eigenvalues --- 0.35406 0.35426 0.35474 0.35489 0.35531 Eigenvalues --- 0.35610 0.35789 0.35901 0.36288 0.36349 Eigenvalues --- 0.37412 0.41270 0.41890 0.42710 0.42776 Eigenvalues --- 0.42958 0.43779 0.45137 0.45976 0.46429 Eigenvalues --- 0.46690 0.47079 0.47450 0.47655 0.47767 Eigenvalues --- 0.48338 0.48799 0.49876 0.52519 0.52724 Eigenvalues --- 0.53372 0.55696 0.56638 0.58521 0.62006 Eigenvalues --- 0.64299 0.65624 1.27338 Eigenvalue 1 is 5.11D-08 Eigenvector: D92 D91 D90 D89 D14 1 -0.38211 -0.37971 -0.33776 -0.33536 0.27026 D15 D13 D67 D63 D65 1 0.26007 0.24826 -0.17356 -0.17027 -0.16557 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.06502654D-06. DIIS inversion failure, remove point 10. 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=T Rises=F RFO-DIIS coefs: 0.61095 0.01436 -0.20308 2.57777 -2.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00443962 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 -0.00001 -0.00000 0.00026 0.00026 3.30162 R2 3.23238 0.00000 0.00002 -0.00027 -0.00026 3.23212 R3 2.55178 0.00000 0.00001 -0.00002 -0.00001 2.55177 R4 2.53083 0.00002 0.00001 0.00015 0.00016 2.53099 R5 2.65396 0.00000 -0.00001 -0.00003 -0.00004 2.65392 R6 1.84543 0.00000 0.00001 0.00004 0.00005 1.84548 R7 2.55028 0.00001 -0.00001 -0.00007 -0.00008 2.55020 R8 2.73652 0.00001 0.00003 0.00026 0.00029 2.73681 R9 2.53383 -0.00002 -0.00001 -0.00011 -0.00013 2.53371 R10 2.45365 -0.00001 -0.00001 -0.00004 -0.00006 2.45360 R11 2.60128 -0.00000 -0.00003 0.00022 0.00019 2.60147 R12 2.49968 -0.00001 -0.00001 -0.00012 -0.00013 2.49955 R13 2.50120 0.00001 0.00001 0.00014 0.00015 2.50135 R14 2.55600 -0.00001 -0.00000 0.00014 0.00014 2.55613 R15 2.19713 -0.00002 -0.00001 0.00002 0.00001 2.19714 R16 2.94788 -0.00001 -0.00002 0.00009 0.00007 2.94796 R17 2.92118 -0.00001 -0.00001 -0.00012 -0.00013 2.92105 R18 2.89772 -0.00001 -0.00002 -0.00008 -0.00010 2.89762 R19 2.89047 -0.00000 -0.00001 -0.00007 -0.00008 2.89038 R20 2.84344 -0.00000 -0.00001 -0.00004 -0.00005 2.84339 R21 2.06799 0.00001 0.00001 -0.00005 -0.00003 2.06796 R22 2.06558 0.00000 0.00001 0.00003 0.00003 2.06561 R23 2.05968 0.00001 0.00001 0.00002 0.00004 2.05971 R24 2.63652 -0.00001 -0.00002 -0.00013 -0.00015 2.63637 R25 2.63856 -0.00001 -0.00000 0.00012 0.00012 2.63868 R26 2.06171 -0.00000 -0.00000 0.00000 -0.00000 2.06171 R27 2.06545 0.00001 0.00001 0.00001 0.00002 2.06546 R28 2.06551 0.00000 0.00001 0.00002 0.00003 2.06553 R29 2.61650 0.00001 0.00002 0.00015 0.00017 2.61667 R30 2.62893 0.00000 -0.00000 -0.00007 -0.00007 2.62886 R31 2.04877 -0.00000 -0.00000 -0.00002 -0.00002 2.04875 R32 2.59451 -0.00000 0.00003 -0.00005 -0.00001 2.59449 R33 2.77726 -0.00001 0.00002 -0.00008 -0.00006 2.77721 R34 2.62020 -0.00002 -0.00002 -0.00016 -0.00018 2.62001 R35 2.04741 -0.00000 -0.00000 -0.00001 -0.00001 2.04740 R36 2.61852 -0.00000 0.00001 0.00010 0.00011 2.61863 R37 2.04870 -0.00000 -0.00000 -0.00001 -0.00001 2.04869 R38 2.04317 0.00000 0.00001 0.00001 0.00001 2.04318 R39 2.04208 -0.00000 -0.00001 -0.00000 -0.00001 2.04206 R40 2.65116 -0.00001 0.00003 0.00009 0.00013 2.65128 R41 2.65011 -0.00001 -0.00003 -0.00001 -0.00004 2.65007 R42 2.04367 0.00000 0.00000 0.00001 0.00001 2.04368 R43 2.61610 -0.00000 -0.00000 0.00001 0.00000 2.61611 R44 2.05014 0.00001 -0.00002 0.00002 -0.00001 2.05013 R45 2.61783 0.00001 0.00001 0.00003 0.00003 2.61786 R46 2.04859 0.00000 0.00003 -0.00002 0.00001 2.04861 R47 2.65017 -0.00001 -0.00002 -0.00001 -0.00004 2.65013 R48 2.04979 0.00000 -0.00000 -0.00002 -0.00002 2.04976 R49 2.64787 -0.00001 -0.00001 -0.00000 -0.00001 2.64786 R50 2.05005 -0.00000 0.00000 -0.00003 -0.00003 2.05002 R51 2.69909 0.00001 0.00002 -0.00001 0.00001 2.69911 A1 1.56374 0.00000 -0.00001 -0.00001 -0.00002 1.56372 A2 1.86923 0.00001 0.00002 0.00003 0.00004 1.86928 A3 2.09778 -0.00001 0.00001 0.00020 0.00021 2.09799 A4 1.91097 -0.00000 -0.00001 0.00003 0.00001 1.91098 A5 2.27370 0.00001 0.00002 -0.00011 -0.00009 2.27362 A6 1.95562 0.00000 0.00004 0.00007 0.00011 1.95573 A7 1.79348 0.00001 0.00004 0.00017 0.00021 1.79369 A8 1.79142 0.00002 0.00003 0.00008 0.00010 1.79152 A9 1.87369 -0.00000 -0.00003 -0.00014 -0.00018 1.87352 A10 1.90482 0.00000 0.00002 0.00021 0.00024 1.90505 A11 1.93171 0.00000 0.00001 0.00018 0.00019 1.93190 A12 1.91957 0.00000 0.00003 0.00001 0.00005 1.91962 A13 1.90862 0.00000 -0.00002 0.00004 0.00002 1.90865 A14 1.92478 -0.00001 -0.00001 -0.00030 -0.00031 1.92447 A15 1.94180 -0.00001 -0.00004 0.00004 0.00000 1.94180 A16 1.96973 -0.00001 -0.00002 0.00002 -0.00000 1.96973 A17 1.85518 0.00001 0.00006 0.00009 0.00015 1.85533 A18 1.92031 0.00001 -0.00001 0.00011 0.00011 1.92042 A19 1.90048 -0.00000 -0.00001 -0.00021 -0.00022 1.90027 A20 1.87279 -0.00000 0.00002 -0.00007 -0.00005 1.87274 A21 1.94426 0.00000 0.00001 0.00011 0.00012 1.94438 A22 1.89326 -0.00001 -0.00001 -0.00008 -0.00009 1.89317 A23 1.87755 0.00000 -0.00000 -0.00018 -0.00018 1.87737 A24 1.89610 0.00000 0.00003 0.00047 0.00050 1.89660 A25 1.94593 -0.00001 -0.00002 -0.00021 -0.00024 1.94569 A26 1.90581 -0.00000 -0.00001 -0.00012 -0.00013 1.90569 A27 2.14684 -0.00001 -0.00000 0.00000 -0.00000 2.14684 A28 2.10647 0.00001 0.00000 0.00007 0.00007 2.10654 A29 2.02987 0.00000 -0.00000 -0.00007 -0.00007 2.02980 A30 1.92530 -0.00000 -0.00001 0.00031 0.00030 1.92560 A31 1.93063 0.00000 0.00002 0.00006 0.00008 1.93071 A32 1.92001 0.00000 0.00001 -0.00001 0.00000 1.92001 A33 1.89954 -0.00000 -0.00000 -0.00008 -0.00008 1.89946 A34 1.89644 -0.00000 -0.00002 -0.00020 -0.00022 1.89622 A35 1.89117 -0.00000 -0.00000 -0.00009 -0.00010 1.89108 A36 1.98259 -0.00000 -0.00001 -0.00009 -0.00010 1.98249 A37 2.10890 -0.00001 0.00002 -0.00013 -0.00010 2.10880 A38 2.19140 0.00001 -0.00001 0.00023 0.00022 2.19162 A39 2.08242 -0.00000 -0.00001 0.00001 -0.00000 2.08241 A40 2.04282 0.00000 0.00000 -0.00011 -0.00010 2.04272 A41 2.15794 -0.00000 0.00000 0.00010 0.00010 2.15805 A42 2.13397 -0.00000 -0.00000 0.00001 0.00001 2.13398 A43 2.05655 0.00000 0.00001 0.00026 0.00027 2.05682 A44 2.09263 0.00000 -0.00001 -0.00027 -0.00028 2.09236 A45 2.00047 -0.00000 -0.00003 -0.00016 -0.00019 2.00028 A46 2.07750 0.00001 -0.00018 0.00012 -0.00005 2.07744 A47 2.20521 -0.00000 0.00021 0.00003 0.00025 2.20546 A48 2.04863 -0.00000 -0.00000 -0.00006 -0.00007 2.04856 A49 2.11059 -0.00001 -0.00002 -0.00017 -0.00018 2.11041 A50 2.12396 0.00001 0.00002 0.00023 0.00025 2.12421 A51 2.06654 0.00000 0.00000 0.00000 0.00001 2.06654 A52 2.12154 -0.00000 -0.00001 -0.00007 -0.00008 2.12146 A53 2.09511 0.00000 0.00000 0.00007 0.00007 2.09518 A54 1.92686 -0.00001 -0.00001 -0.00009 -0.00010 1.92676 A55 2.14385 0.00001 0.00000 -0.00013 -0.00013 2.14372 A56 2.21245 0.00000 0.00001 0.00022 0.00023 2.21269 A57 1.92232 -0.00000 0.00001 0.00019 0.00021 1.92253 A58 2.10617 0.00001 -0.00001 -0.00026 -0.00027 2.10591 A59 2.25469 -0.00000 -0.00000 0.00006 0.00006 2.25475 A60 2.06895 0.00000 0.00001 0.00009 0.00010 2.06905 A61 2.08483 -0.00000 -0.00001 -0.00012 -0.00013 2.08470 A62 2.12941 0.00000 -0.00000 0.00003 0.00003 2.12943 A63 2.12513 -0.00000 0.00019 0.00002 0.00022 2.12535 A64 2.08553 0.00001 -0.00018 0.00013 -0.00005 2.08548 A65 2.07253 -0.00000 -0.00002 -0.00015 -0.00017 2.07236 A66 2.00201 -0.00002 -0.00004 -0.00018 -0.00023 2.00178 A67 2.12291 0.00001 0.00003 0.00018 0.00022 2.12313 A68 2.15825 0.00000 0.00001 0.00000 0.00001 2.15826 A69 2.10955 0.00000 0.00000 0.00003 0.00004 2.10958 A70 2.10206 -0.00000 0.00004 0.00024 0.00028 2.10234 A71 2.07157 0.00000 -0.00004 -0.00027 -0.00031 2.07126 A72 2.11039 0.00000 0.00001 0.00017 0.00018 2.11057 A73 2.07363 0.00000 -0.00004 0.00007 0.00003 2.07366 A74 2.09917 -0.00000 0.00003 -0.00024 -0.00022 2.09895 A75 2.09101 0.00000 0.00000 0.00002 0.00003 2.09104 A76 2.09885 -0.00000 0.00001 -0.00015 -0.00014 2.09871 A77 2.09332 -0.00000 -0.00001 0.00013 0.00012 2.09344 A78 2.09016 0.00000 0.00000 -0.00011 -0.00010 2.09005 A79 2.10003 -0.00000 0.00002 -0.00000 0.00002 2.10005 A80 2.09300 -0.00000 -0.00003 0.00011 0.00008 2.09309 A81 2.09274 -0.00001 -0.00000 0.00003 0.00002 2.09277 A82 2.09457 0.00001 0.00000 0.00002 0.00002 2.09459 A83 2.09587 -0.00000 0.00000 -0.00004 -0.00004 2.09583 A84 3.14168 -0.00001 -0.00013 -0.00013 -0.00026 3.14142 A85 3.14166 -0.00000 -0.00005 -0.00006 -0.00011 3.14155 D1 0.00744 -0.00002 -0.00034 -0.00049 -0.00084 0.00660 D2 3.12444 -0.00001 -0.00022 -0.00016 -0.00038 3.12406 D3 -0.00425 0.00002 0.00034 0.00047 0.00081 -0.00344 D4 3.14084 0.00001 -0.00059 0.00093 0.00034 3.14118 D5 -2.81097 0.00000 -0.00003 -0.00020 -0.00022 -2.81120 D6 -0.73102 0.00001 0.00001 -0.00015 -0.00014 -0.73116 D7 1.39034 0.00000 0.00001 -0.00026 -0.00025 1.39009 D8 3.10481 0.00000 0.00017 0.00247 0.00264 3.10745 D9 0.00023 -0.00000 -0.00025 -0.00073 -0.00097 -0.00074 D10 -0.98491 -0.00000 0.00023 0.00190 0.00213 -0.98278 D11 1.10124 0.00000 0.00027 0.00250 0.00276 1.10400 D12 -3.12247 -0.00000 0.00025 0.00222 0.00247 -3.12000 D13 2.11095 0.00000 0.00074 0.00586 0.00660 2.11754 D14 -2.08609 0.00001 0.00078 0.00645 0.00723 -2.07886 D15 -0.02661 0.00000 0.00076 0.00617 0.00694 -0.01968 D16 -0.00536 -0.00000 0.00016 0.00062 0.00077 -0.00458 D17 -3.13945 0.00000 0.00004 -0.00007 -0.00004 -3.13949 D18 -3.10502 -0.00001 -0.00031 -0.00301 -0.00333 -3.10834 D19 0.04407 -0.00000 -0.00043 -0.00370 -0.00414 0.03994 D20 -0.00838 0.00001 0.00024 0.00036 0.00060 -0.00778 D21 -3.12402 0.00000 0.00011 0.00002 0.00013 -3.12389 D22 0.00507 0.00000 0.00004 0.00001 0.00005 0.00512 D23 -3.13743 -0.00000 0.00033 -0.00096 -0.00063 -3.13806 D24 0.00501 0.00001 0.00027 0.00063 0.00089 0.00591 D25 -3.14136 -0.00000 0.00006 0.00036 0.00042 -3.14093 D26 0.00780 0.00001 0.00001 -0.00021 -0.00020 0.00760 D27 3.14153 0.00000 0.00013 0.00051 0.00064 -3.14101 D28 -0.00811 -0.00001 -0.00018 -0.00028 -0.00045 -0.00856 D29 3.13837 -0.00000 0.00003 -0.00001 0.00003 3.13840 D30 -0.92376 -0.00000 0.00025 -0.00050 -0.00025 -0.92401 D31 1.24473 0.00000 0.00020 -0.00031 -0.00011 1.24462 D32 -2.99023 -0.00000 0.00025 -0.00033 -0.00008 -2.99031 D33 -2.99422 -0.00001 0.00022 -0.00068 -0.00046 -2.99468 D34 -0.82573 0.00000 0.00017 -0.00049 -0.00032 -0.82605 D35 1.22249 -0.00000 0.00022 -0.00051 -0.00028 1.22221 D36 1.17285 -0.00000 0.00023 -0.00035 -0.00012 1.17273 D37 -2.94184 0.00001 0.00018 -0.00016 0.00002 -2.94182 D38 -0.89362 0.00000 0.00023 -0.00018 0.00005 -0.89357 D39 1.16698 -0.00000 -0.00016 -0.00004 -0.00020 1.16678 D40 -0.91748 -0.00000 -0.00018 -0.00031 -0.00049 -0.91796 D41 -3.01851 0.00000 -0.00017 -0.00034 -0.00051 -3.01902 D42 -3.06498 -0.00000 -0.00016 -0.00009 -0.00025 -3.06523 D43 1.13374 -0.00000 -0.00018 -0.00035 -0.00053 1.13321 D44 -0.96728 0.00000 -0.00017 -0.00038 -0.00056 -0.96784 D45 -0.95857 -0.00000 -0.00018 -0.00021 -0.00039 -0.95896 D46 -3.04303 -0.00000 -0.00020 -0.00048 -0.00067 -3.04371 D47 1.13912 -0.00000 -0.00019 -0.00051 -0.00070 1.13843 D48 -3.09529 -0.00000 -0.00003 -0.00020 -0.00023 -3.09553 D49 0.05039 -0.00000 -0.00002 -0.00045 -0.00047 0.04992 D50 1.12721 0.00000 0.00001 -0.00015 -0.00014 1.12707 D51 -2.01029 -0.00000 0.00002 -0.00040 -0.00038 -2.01067 D52 -0.98574 -0.00000 -0.00001 -0.00001 -0.00002 -0.98576 D53 2.15994 -0.00000 0.00001 -0.00026 -0.00025 2.15969 D54 1.12724 -0.00000 -0.00023 -0.00102 -0.00125 1.12598 D55 -0.97534 -0.00000 -0.00024 -0.00116 -0.00140 -0.97674 D56 -3.06406 -0.00000 -0.00025 -0.00108 -0.00134 -3.06540 D57 -1.06893 0.00000 -0.00018 -0.00115 -0.00133 -1.07027 D58 3.11168 0.00000 -0.00018 -0.00130 -0.00148 3.11020 D59 1.02296 -0.00000 -0.00020 -0.00122 -0.00142 1.02154 D60 -3.11694 -0.00000 -0.00019 -0.00102 -0.00121 -3.11815 D61 1.06367 0.00000 -0.00019 -0.00116 -0.00135 1.06232 D62 -1.02505 -0.00000 -0.00021 -0.00108 -0.00129 -1.02634 D63 1.91945 -0.00001 0.00026 -0.00436 -0.00410 1.91535 D64 -1.24984 0.00000 0.00040 -0.00399 -0.00359 -1.25344 D65 -2.18351 -0.00001 0.00019 -0.00421 -0.00401 -2.18752 D66 0.93039 0.00000 0.00033 -0.00384 -0.00351 0.92687 D67 -0.11836 -0.00001 0.00019 -0.00444 -0.00424 -0.12261 D68 2.99553 0.00000 0.00033 -0.00407 -0.00374 2.99179 D69 -0.00171 -0.00000 0.00001 -0.00004 -0.00003 -0.00174 D70 3.14082 -0.00000 0.00001 -0.00011 -0.00009 3.14072 D71 3.13596 0.00000 0.00000 0.00019 0.00020 3.13616 D72 -0.00470 0.00000 0.00000 0.00013 0.00013 -0.00457 D73 -3.14155 0.00000 -0.00002 0.00012 0.00009 -3.14145 D74 0.00835 0.00000 -0.00002 0.00019 0.00017 0.00852 D75 0.00387 -0.00000 -0.00001 -0.00012 -0.00013 0.00374 D76 -3.12942 -0.00000 -0.00001 -0.00004 -0.00005 -3.12947 D77 -3.13858 -0.00000 0.00001 -0.00012 -0.00011 -3.13869 D78 0.00303 -0.00000 0.00001 -0.00008 -0.00008 0.00296 D79 0.00210 0.00000 0.00001 -0.00006 -0.00005 0.00205 D80 -3.13947 0.00000 0.00001 -0.00002 -0.00002 -3.13948 D81 -0.00057 0.00000 0.00001 0.00002 0.00004 -0.00053 D82 -3.14085 -0.00000 0.00000 0.00003 0.00004 -3.14081 D83 3.13255 0.00000 0.00001 -0.00005 -0.00004 3.13251 D84 -0.00772 -0.00000 -0.00001 -0.00004 -0.00004 -0.00777 D85 0.00060 -0.00002 -0.00029 -0.00038 -0.00067 -0.00007 D86 3.13831 -0.00000 0.00074 -0.00089 -0.00015 3.13816 D87 -3.13999 -0.00001 -0.00061 0.00067 0.00006 -3.13993 D88 -0.00229 0.00001 0.00043 0.00016 0.00059 -0.00170 D89 -3.12088 0.00001 0.00594 -0.00783 -0.00190 -3.12277 D90 0.02098 0.00000 0.00601 -0.00794 -0.00193 0.01906 D91 0.01968 -0.00000 0.00626 -0.00893 -0.00266 0.01702 D92 -3.12164 -0.00000 0.00634 -0.00903 -0.00269 -3.12434 D93 -3.14149 0.00000 0.00000 0.00002 0.00002 -3.14147 D94 0.00155 -0.00000 -0.00001 -0.00004 -0.00005 0.00150 D95 0.00008 0.00000 0.00001 -0.00002 -0.00001 0.00006 D96 -3.14007 0.00000 -0.00000 -0.00008 -0.00008 -3.14015 D97 3.14078 -0.00000 -0.00001 -0.00000 -0.00002 3.14076 D98 -0.00228 -0.00000 -0.00000 0.00006 0.00006 -0.00222 D99 -0.00211 -0.00000 -0.00000 -0.00001 -0.00001 -0.00213 D100 3.13802 0.00000 0.00001 0.00005 0.00006 3.13808 D101 -3.14122 -0.00000 0.00039 -0.00050 -0.00011 -3.14133 D102 0.00174 0.00000 0.00088 -0.00101 -0.00013 0.00161 D103 0.00011 0.00000 0.00032 -0.00040 -0.00008 0.00003 D104 -3.14012 0.00000 0.00081 -0.00090 -0.00010 -3.14022 D105 3.14146 0.00000 -0.00036 0.00038 0.00003 3.14148 D106 0.00087 0.00000 -0.00025 0.00031 0.00005 0.00092 D107 0.00012 -0.00000 -0.00028 0.00028 -0.00000 0.00012 D108 -3.14047 -0.00000 -0.00018 0.00020 0.00003 -3.14044 D109 -0.00029 -0.00000 -0.00012 0.00025 0.00013 -0.00016 D110 -3.14116 -0.00000 0.00007 -0.00003 0.00004 -3.14113 D111 3.13996 -0.00000 -0.00060 0.00074 0.00014 3.14011 D112 -0.00091 -0.00000 -0.00041 0.00047 0.00005 -0.00086 D113 -0.00017 -0.00000 0.00006 -0.00001 0.00004 -0.00013 D114 -3.14145 -0.00000 0.00016 -0.00010 0.00006 -3.14139 D115 3.14041 0.00000 -0.00005 0.00007 0.00002 3.14042 D116 -0.00087 0.00000 0.00005 -0.00002 0.00003 -0.00084 D117 0.00024 0.00000 -0.00011 0.00003 -0.00008 0.00015 D118 -3.14129 0.00000 -0.00002 -0.00007 -0.00009 -3.14138 D119 3.14112 -0.00000 -0.00030 0.00030 0.00000 3.14112 D120 -0.00041 -0.00000 -0.00021 0.00021 -0.00000 -0.00041 D121 -0.00001 0.00000 0.00014 -0.00014 -0.00000 -0.00001 D122 3.14151 -0.00000 0.00005 -0.00005 0.00000 3.14152 D123 3.14127 0.00000 0.00004 -0.00006 -0.00002 3.14125 D124 -0.00039 -0.00000 -0.00005 0.00003 -0.00001 -0.00040 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.024074 0.000006 NO RMS Displacement 0.004438 0.000004 NO Predicted change in Energy=-2.663347D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749734 -1.697260 2.560843 2 9 0 -3.564157 -1.138071 1.726802 3 9 0 -6.998594 -1.095420 -1.445363 4 8 0 -0.865586 0.299240 -1.249717 5 7 0 -2.138816 2.031719 0.744147 6 7 0 1.551759 -1.018991 0.226209 7 7 0 -1.839040 2.740318 -0.364544 8 7 0 -3.516013 3.731589 0.766492 9 7 0 8.662322 0.904543 -1.678775 10 6 0 -1.555553 -0.205819 -0.135635 11 6 0 -0.883512 -1.558793 0.253460 12 6 0 -1.436064 0.798789 1.033056 13 6 0 -3.030277 -0.450487 -0.476963 14 6 0 -0.799948 -2.502082 -0.947652 15 6 0 0.479974 -1.379810 0.864093 16 6 0 -3.962312 -0.900362 0.458579 17 6 0 -3.508392 -0.231361 -1.770456 18 6 0 2.651334 -0.963975 1.052670 19 6 0 -5.296848 -1.124704 0.165263 20 6 0 -4.839270 -0.442518 -2.116038 21 6 0 -3.139873 2.633418 1.402581 22 6 0 2.401455 -1.301315 2.359859 23 6 0 -5.712429 -0.886223 -1.135763 24 6 0 3.948685 -0.566642 0.488018 25 6 0 -2.694984 3.747171 -0.308367 26 6 0 5.110549 -0.512813 1.272606 27 6 0 4.036382 -0.230407 -0.870607 28 6 0 6.323105 -0.135610 0.721294 29 6 0 5.244031 0.148396 -1.433798 30 6 0 6.396824 0.197950 -0.638850 31 6 0 7.645657 0.587460 -1.212220 32 1 0 -1.524519 -2.012145 1.015765 33 1 0 -0.379237 1.030764 1.188342 34 1 0 -1.852390 0.390928 1.954099 35 1 0 -0.146055 -2.083052 -1.713900 36 1 0 -1.790836 -2.664118 -1.379539 37 1 0 -0.397942 -3.469581 -0.636111 38 1 0 -1.068643 1.252869 -1.305171 39 1 0 -2.802775 0.107555 -2.520542 40 1 0 -5.983472 -1.472856 0.927611 41 1 0 -5.197883 -0.269304 -3.124358 42 1 0 -3.550197 2.247086 2.325289 43 1 0 3.083406 -1.340765 3.197184 44 1 0 -2.717836 4.515604 -1.069001 45 1 0 5.074820 -0.768340 2.326361 46 1 0 3.139156 -0.270541 -1.477727 47 1 0 7.215204 -0.097885 1.337156 48 1 0 5.300655 0.406667 -2.485908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.429218 0.000000 3 F 8.743482 4.675447 0.000000 4 O 4.595175 4.267061 6.292626 0.000000 5 N 5.054640 3.611755 6.179838 2.932250 0.000000 6 N 2.560041 5.332781 8.712550 3.124043 4.816164 7 N 5.911999 4.731982 6.519360 2.773086 1.349509 8 N 7.133631 4.963678 6.349858 4.782351 2.187860 9 N 9.346272 12.855233 15.789827 9.556752 11.126799 10 C 3.848342 2.893484 5.668640 1.404392 2.474023 11 C 2.830315 3.087653 6.363564 2.390010 3.835145 12 C 3.652685 2.959981 6.377486 2.405420 1.448255 13 C 5.007114 2.369468 4.135370 2.417669 2.906400 14 C 3.919029 4.080941 6.375706 2.818325 5.020966 15 C 1.747142 4.142185 7.832206 3.016278 4.302439 16 C 5.220913 1.350341 3.589157 3.734573 3.464648 17 C 6.248251 3.613314 3.610235 2.745383 3.649725 18 C 2.535424 6.254366 9.968880 4.389240 5.658172 19 C 6.528995 2.332552 2.343270 4.864757 4.502364 20 C 7.394901 4.108177 2.353458 4.134112 4.647038 21 C 5.935097 3.809103 6.074928 4.201839 1.340780 22 C 1.710366 6.001329 10.143128 5.124878 5.859497 23 C 7.488807 3.587865 1.339342 4.991012 4.981883 24 C 3.975952 7.635700 11.129263 5.191019 6.623802 25 C 7.052678 5.363111 6.577576 4.015104 2.088033 26 C 4.698849 8.709063 12.424095 6.537258 7.701118 27 C 4.972782 8.083228 11.083740 4.945052 6.771832 28 C 6.073315 9.988690 13.530828 7.466677 8.735099 29 C 6.289858 9.446087 12.305652 6.114250 7.924442 30 C 6.761619 10.324844 13.481858 7.288760 8.839261 31 C 8.185946 11.716452 14.742474 8.516204 10.082122 32 H 2.767425 2.330172 6.071494 3.302893 4.099265 33 H 3.255833 3.890694 7.434578 2.591484 2.072520 34 H 3.391123 2.306437 6.344209 3.353598 2.058693 35 H 4.384599 4.941138 6.928551 2.531503 5.190803 36 H 4.787057 3.888809 5.439291 3.107158 5.165464 37 H 3.831292 4.587398 7.061172 3.846975 5.932964 38 H 5.191899 4.597504 6.379533 0.976584 2.439587 39 H 6.457411 4.491238 4.495338 2.324746 3.847265 40 H 6.932089 2.569800 2.608435 5.837280 5.205486 41 H 8.350731 5.192067 2.596931 4.754610 5.442235 42 H 5.839756 3.437683 6.105866 4.876669 2.130349 43 H 2.445004 6.811256 11.102259 6.169204 6.683011 44 H 7.987458 6.363710 7.067541 4.608819 3.129290 45 H 4.429926 8.667647 12.653071 7.015446 7.898119 46 H 4.904581 7.480376 10.171305 4.051493 6.172043 47 H 6.771833 10.836441 14.517905 8.494044 9.611689 48 H 7.113866 9.935695 12.434249 6.289853 8.271626 6 7 8 9 10 6 N 0.000000 7 N 5.096951 0.000000 8 N 6.967226 2.252577 0.000000 9 N 7.608486 10.741316 12.739049 0.000000 10 C 3.232269 2.968584 4.490036 10.393226 0.000000 11 C 2.494528 4.447170 5.931392 10.046119 1.559991 12 C 3.589208 2.425945 3.605351 10.456702 1.545753 13 C 4.670406 3.407773 4.389975 11.832046 1.533355 14 C 3.017951 5.376103 7.012414 10.083362 2.550124 15 C 1.298387 4.884960 6.488747 8.867653 2.553641 16 C 5.520240 4.294225 4.663578 12.930868 2.574484 17 C 5.496558 3.687031 4.705436 12.223950 2.546934 18 C 1.376638 5.991139 7.756700 6.861787 4.436752 19 C 6.849693 5.213015 5.207344 14.225918 3.864217 20 C 6.831083 4.711641 5.242439 13.575668 3.841982 21 C 6.060970 2.196890 1.323658 12.319723 3.596866 22 C 2.313905 6.460571 7.930031 7.770124 4.804739 23 C 7.391957 5.361877 5.455915 14.496040 4.329299 24 C 2.453247 6.720164 8.618240 5.392379 5.551196 25 C 6.406004 1.322705 1.352647 11.787576 4.117556 26 C 3.743816 7.846013 9.627496 4.830594 6.820140 27 C 2.828113 6.603172 8.684249 4.831208 5.640082 28 C 4.877625 8.721847 10.571922 3.509157 7.925435 29 C 4.213228 7.617825 9.716940 3.509485 6.931453 30 C 5.069905 8.623708 10.617247 2.590984 7.978506 31 C 6.464160 9.762829 11.763662 1.162679 9.297881 32 H 3.327647 4.958838 6.084297 10.933405 2.142311 33 H 2.975893 2.732225 4.160743 9.486099 2.160040 34 H 4.069607 3.300896 3.916384 11.136460 2.193446 35 H 2.789054 5.286952 7.163729 9.301316 2.828712 36 H 4.056822 5.499133 6.963243 11.049588 2.765120 37 H 3.248125 6.380702 7.971607 10.114766 3.498955 38 H 3.791171 1.921144 4.052834 9.744362 1.932012 39 H 5.270267 3.536744 4.944383 11.523550 2.709530 40 H 7.581402 6.049530 5.761993 15.064679 4.726768 41 H 7.572713 5.287364 5.828768 13.984738 4.712013 42 H 6.411189 3.225917 2.152851 12.922096 4.006431 43 H 3.358002 7.319263 8.671180 7.742138 5.823721 44 H 7.109061 2.102423 2.149605 11.954898 4.951153 45 H 4.109188 8.206894 9.822677 5.631148 7.095048 46 H 2.446100 5.923418 8.083616 5.650364 4.883205 47 H 5.844421 9.640048 11.408311 3.492112 8.894209 48 H 4.841726 7.805214 9.968293 3.492871 7.273687 11 12 13 14 15 11 C 0.000000 12 C 2.543871 0.000000 13 C 2.523977 2.526334 0.000000 14 C 1.529525 3.901743 3.066750 0.000000 15 C 1.504660 2.906208 3.870908 2.485984 0.000000 16 C 3.155094 3.098236 1.395105 3.813600 4.486448 17 C 3.570477 3.635303 1.396328 3.628891 4.915978 18 C 3.672558 4.451354 5.906280 4.275326 2.218848 19 C 4.435510 4.399834 2.450381 4.832997 5.824527 20 C 4.744324 4.799942 2.441124 4.682206 6.168797 21 C 4.897579 2.530884 3.613194 6.113281 5.431322 22 C 3.910783 4.571368 6.186694 4.757148 2.436303 23 C 5.069589 5.082356 2.796038 5.174829 6.526018 24 C 4.938574 5.581846 7.046317 5.325091 3.582546 25 C 5.634743 3.475233 4.214401 6.561479 6.143366 26 C 6.169401 6.681006 8.326940 6.619722 4.728721 27 C 5.218571 5.884798 7.081034 5.343831 4.120479 28 C 7.360683 7.821446 9.435079 7.689178 5.975836 29 C 6.580890 7.150668 8.350949 6.617481 5.505630 30 C 7.542258 8.031838 9.450762 7.692793 6.305338 31 C 8.916353 9.357542 10.751442 8.996861 7.715455 32 H 1.094316 2.812379 2.633309 2.149430 2.107331 33 H 2.798947 1.093074 3.463431 4.149755 2.579583 34 H 2.762663 1.089953 2.829392 4.230520 3.124667 35 H 2.165455 4.185081 3.537515 1.091008 2.744542 36 H 2.170637 4.235351 2.692771 1.092996 3.440917 37 H 2.162921 4.699234 4.008671 1.093033 2.718178 38 H 3.220101 2.410081 2.726785 3.781491 3.746321 39 H 3.762363 3.869595 2.130583 3.646300 4.944133 40 H 5.145042 5.084329 3.426285 5.607569 6.464427 41 H 5.629052 5.707555 3.426375 5.391213 7.027021 42 H 5.088064 2.870015 3.924262 6.389883 5.615313 43 H 4.944642 5.448555 7.188120 5.797306 3.496097 44 H 6.481662 4.458284 5.011007 7.276052 6.979882 45 H 6.357944 6.820568 8.582089 6.945352 4.860528 46 H 4.564916 5.327301 6.252664 4.558212 3.712930 47 H 8.300473 8.702928 10.410823 8.674282 6.872441 48 H 7.043514 7.610536 8.612491 6.931408 6.136202 16 17 18 19 20 16 C 0.000000 17 C 2.371118 0.000000 18 C 6.640581 6.815349 0.000000 19 C 1.384684 2.782740 7.999183 0.000000 20 C 2.758139 1.391133 8.149956 2.424683 0.000000 21 C 3.749019 4.290795 6.826548 4.506327 4.972928 22 C 6.653809 7.289074 1.372947 8.006954 8.555659 23 C 2.367496 2.385259 8.645682 1.386452 1.385720 24 C 7.918088 7.798789 1.469635 9.267982 9.166498 25 C 4.877898 4.316022 7.254683 5.543391 5.041739 26 C 9.117547 9.144703 2.509912 10.484013 10.511268 27 C 8.136011 7.598246 2.481023 9.433025 8.965115 28 C 10.317155 10.142797 3.778611 11.675221 11.521427 29 C 9.457153 8.767124 3.760581 10.737220 10.123616 30 C 10.474844 9.978885 4.270832 11.795676 11.350864 31 C 11.821596 11.197987 5.699118 13.127734 12.559903 32 H 2.736668 3.856160 4.305551 3.967540 4.822810 33 H 4.135243 4.487655 3.630668 5.465861 5.742942 34 H 2.890637 4.123335 4.788723 4.166697 5.116845 35 H 4.547773 3.838915 4.090432 5.566000 4.987919 36 H 3.347361 3.003518 5.342191 4.128962 3.843291 37 H 4.528132 4.631167 4.292799 5.489985 5.574827 38 H 4.015039 2.893407 4.930724 5.068801 4.213013 39 H 3.351953 1.084154 6.607823 3.866835 2.147910 40 H 2.152400 3.866121 8.650692 1.083437 3.410951 41 H 3.842175 2.165380 8.918539 3.400457 1.084120 42 H 3.682508 4.787438 7.098553 4.368692 5.349866 43 H 7.572057 8.328266 2.219819 8.914476 9.581543 44 H 5.763238 4.863198 7.959602 6.323590 5.493610 45 H 9.229074 9.525953 2.744785 10.600417 10.868774 46 H 7.387612 6.654105 2.668657 8.636850 8.005767 47 H 11.240674 11.165598 4.654026 12.608693 12.544069 48 H 9.807186 8.861053 4.628077 11.030906 10.182142 21 22 23 24 25 21 C 0.000000 22 C 6.863296 0.000000 23 C 5.044711 8.844592 0.000000 24 C 7.830994 2.537214 9.801833 0.000000 25 C 2.089429 7.653779 5.590877 7.961253 0.000000 26 C 8.830919 3.023747 11.093987 1.402998 9.031793 27 C 8.054037 3.775678 9.774442 1.402357 7.838911 28 C 9.883300 4.407165 12.201073 2.424474 9.872290 29 C 9.192944 4.957190 11.009236 2.425402 8.788955 30 C 10.052240 5.215652 12.167842 2.801395 9.765611 31 C 11.284981 6.620338 13.439348 4.229700 10.850326 32 H 4.933584 4.210124 4.841009 5.685417 6.024369 33 H 3.199299 3.813568 6.125296 4.666162 3.870618 34 H 2.643964 4.596034 5.106688 6.059605 4.134378 35 H 6.396913 4.867899 5.722863 4.890281 6.516445 36 H 6.133839 5.780626 4.312682 6.389779 6.562737 37 H 6.994359 4.638301 5.930192 5.346390 7.580589 38 H 3.678020 5.656668 5.115581 5.630251 3.140086 39 H 4.678089 7.272362 3.372136 7.422142 4.260533 40 H 5.017284 8.508100 2.162201 9.983096 6.292096 41 H 5.757983 9.428236 2.144728 9.838566 5.506939 42 H 1.081207 6.929251 5.145071 8.217413 3.149252 43 H 7.598943 1.080613 9.815689 2.947466 8.459655 44 H 3.135197 8.473534 6.176713 8.526197 1.081469 45 H 8.939044 2.726181 11.329826 2.165264 9.364907 46 H 7.493688 4.041506 8.879559 2.146431 7.179596 47 H 10.709432 5.066196 13.185618 3.407479 10.756581 48 H 9.556218 5.899494 11.170609 3.408722 8.934814 26 27 28 29 30 26 C 0.000000 27 C 2.413908 0.000000 28 C 1.384384 2.787874 0.000000 29 C 2.789200 1.385313 2.426826 0.000000 30 C 2.411089 2.410164 1.402387 1.401189 0.000000 31 C 3.716414 3.716514 2.451622 2.451466 1.428305 32 H 6.807209 6.136498 8.074237 7.515422 8.388680 33 H 5.703287 5.032644 6.819087 6.267003 7.067334 34 H 7.054339 6.560690 8.284671 7.867392 8.649286 35 H 6.246340 4.651475 7.181417 5.840449 7.011988 36 H 7.700072 6.335489 8.754593 7.576446 8.705046 37 H 6.536754 5.496404 7.624328 6.749660 7.721375 38 H 6.924232 5.333876 7.789248 6.409856 7.569018 39 H 8.797360 7.043477 9.687638 8.119961 9.390504 40 H 11.140826 10.255473 12.380736 11.587127 12.590358 41 H 11.209655 9.505396 12.146608 10.586124 11.867321 42 H 9.150613 8.596970 10.282613 9.791511 10.579618 43 H 2.915273 4.322960 4.251833 5.322772 5.297315 44 H 9.594359 8.257326 10.323641 9.088284 10.094761 45 H 1.084883 3.404164 2.129508 3.873995 3.387313 46 H 3.392554 1.084075 3.871878 2.146611 3.396410 47 H 2.146137 3.872556 1.084688 3.409452 2.159135 48 H 3.874017 2.147894 3.409636 1.084825 2.157956 31 32 33 34 35 31 C 0.000000 32 H 9.788462 0.000000 33 H 8.387976 3.255879 0.000000 34 H 10.013845 2.600525 1.779313 0.000000 35 H 8.251915 3.058801 4.263008 4.741980 0.000000 36 H 9.982392 2.496693 4.715800 4.522193 1.776158 37 H 9.027235 2.474266 4.856139 4.871154 1.774131 38 H 8.740162 4.031735 2.596578 3.461219 3.485197 39 H 10.540956 4.316542 4.525668 4.583224 3.536607 40 H 13.949084 4.492311 6.143578 4.646849 6.436253 41 H 13.013333 5.802733 6.596128 6.117103 5.549778 42 H 11.858140 4.894820 3.581491 2.542765 6.830324 43 H 6.631368 5.142209 4.652901 5.376439 5.924454 44 H 11.083899 6.955700 4.765370 5.186625 7.111415 45 H 4.579187 6.842221 5.854793 7.033400 6.731249 46 H 4.595129 5.567814 4.602217 6.093480 3.759466 47 H 2.674753 8.952678 7.679292 9.101693 8.212063 48 H 2.674696 8.043343 6.793437 8.419024 6.038324 36 37 38 39 40 36 H 0.000000 37 H 1.772459 0.000000 38 H 3.983702 4.816536 0.000000 39 H 3.163555 4.704276 2.407506 0.000000 40 H 4.931555 6.134353 6.047349 4.950181 0.000000 41 H 4.515251 6.282721 4.762045 2.498631 4.299318 42 H 6.398517 7.168465 4.508527 5.349609 4.659646 43 H 6.815856 5.598731 6.651139 8.332896 9.347549 44 H 7.245976 8.326613 3.663475 4.641668 7.107214 45 H 8.029004 6.784104 7.417240 9.290650 11.168646 46 H 5.481210 4.842854 4.478407 6.044581 9.510707 47 H 9.750628 8.556991 8.799350 10.737036 13.276420 48 H 7.806601 7.135899 6.532853 8.109023 11.938017 41 42 43 44 45 41 H 0.000000 42 H 6.224607 0.000000 43 H 10.473283 7.591940 0.000000 44 H 5.768056 4.166558 9.281799 0.000000 45 H 11.639923 9.136942 2.247606 10.008698 0.000000 46 H 8.498095 8.096223 4.796174 7.574867 4.297172 47 H 13.191635 11.062060 4.698533 11.213348 2.451384 48 H 10.539633 10.240720 6.345648 9.120702 4.958788 46 47 48 46 H 0.000000 47 H 4.956566 0.000000 48 H 2.479339 4.305332 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760186 0.0622893 0.0596287 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.1952891849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000183 -0.000065 -0.000059 Rot= 1.000000 0.000085 -0.000002 0.000026 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3165. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3431 3137. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 993. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3125 641. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091567 A.U. after 7 cycles NFock= 7 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 -0.000054917 -0.000052701 -0.000054290 2 9 -0.000000247 -0.000021178 0.000009474 3 9 0.000038994 0.000004025 0.000019440 4 8 0.000005425 0.000022354 -0.000006346 5 7 0.000102450 0.000018226 0.000066194 6 7 0.000022820 -0.000013442 0.000001254 7 7 0.000032888 -0.000092525 -0.000093222 8 7 -0.000018839 -0.000055480 -0.000008938 9 7 -0.000034676 -0.000010341 0.000009690 10 6 0.000016801 -0.000008302 0.000027621 11 6 -0.000001213 0.000011554 -0.000018205 12 6 -0.000024341 0.000054906 -0.000017024 13 6 -0.000022110 0.000019840 -0.000097795 14 6 0.000007308 -0.000032196 -0.000032901 15 6 0.000028346 0.000019855 0.000061341 16 6 -0.000053696 -0.000017145 0.000026320 17 6 0.000012745 -0.000014229 0.000016799 18 6 -0.000080775 -0.000039885 -0.000039398 19 6 0.000060047 0.000004386 0.000036312 20 6 -0.000024999 -0.000014818 0.000033662 21 6 -0.000056600 0.000046368 -0.000083515 22 6 0.000073458 0.000054492 0.000036410 23 6 -0.000042595 0.000016837 -0.000082842 24 6 0.000061704 0.000013867 0.000019734 25 6 -0.000018457 0.000021725 0.000160949 26 6 -0.000018571 -0.000011828 -0.000018787 27 6 -0.000019516 0.000016658 -0.000039856 28 6 -0.000035913 -0.000002489 -0.000006509 29 6 -0.000003078 -0.000011232 0.000061072 30 6 0.000016570 0.000005269 -0.000027118 31 6 0.000047035 0.000017864 -0.000007445 32 1 -0.000005744 0.000002384 0.000018398 33 1 0.000005870 -0.000013999 -0.000023982 34 1 0.000005467 0.000007722 -0.000001660 35 1 0.000000626 0.000019277 0.000014627 36 1 -0.000004383 0.000014461 0.000003663 37 1 -0.000008685 0.000003789 0.000002117 38 1 -0.000018426 -0.000010304 0.000010258 39 1 0.000027912 0.000006820 0.000018362 40 1 -0.000007993 -0.000002296 -0.000007388 41 1 -0.000008576 0.000001716 0.000002807 42 1 -0.000007089 0.000024360 0.000008935 43 1 0.000029703 0.000004765 -0.000010610 44 1 0.000003671 -0.000005602 0.000008142 45 1 -0.000044273 -0.000010201 0.000010704 46 1 -0.000001235 -0.000000817 0.000007690 47 1 0.000014745 0.000005064 -0.000007302 48 1 0.000002362 0.000002429 -0.000006844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160949 RMS 0.000035124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088998 RMS 0.000021667 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 22 23 24 25 26 27 DE= 5.03D-07 DEPred=-2.66D-07 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.84D-02 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00147 0.00252 0.00351 0.00485 Eigenvalues --- 0.00542 0.01006 0.01208 0.01389 0.01514 Eigenvalues --- 0.01801 0.01873 0.01930 0.02060 0.02074 Eigenvalues --- 0.02133 0.02142 0.02174 0.02175 0.02184 Eigenvalues --- 0.02187 0.02204 0.02214 0.02216 0.02238 Eigenvalues --- 0.02248 0.02269 0.02277 0.02287 0.02424 Eigenvalues --- 0.02481 0.02522 0.02916 0.03857 0.04118 Eigenvalues --- 0.04776 0.04922 0.05218 0.05490 0.05601 Eigenvalues --- 0.05696 0.05812 0.05991 0.06427 0.06795 Eigenvalues --- 0.07013 0.08135 0.09063 0.09374 0.12461 Eigenvalues --- 0.14967 0.15496 0.15970 0.15985 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16016 0.16018 Eigenvalues --- 0.16063 0.16201 0.16400 0.16582 0.17195 Eigenvalues --- 0.17955 0.18901 0.20619 0.22031 0.22077 Eigenvalues --- 0.22647 0.22898 0.23394 0.23660 0.24049 Eigenvalues --- 0.24299 0.24414 0.24848 0.24965 0.25017 Eigenvalues --- 0.25137 0.25536 0.25964 0.26409 0.26524 Eigenvalues --- 0.27502 0.28650 0.29441 0.29739 0.31107 Eigenvalues --- 0.32003 0.33414 0.34071 0.34442 0.34477 Eigenvalues --- 0.34525 0.34699 0.34809 0.35016 0.35227 Eigenvalues --- 0.35406 0.35427 0.35474 0.35494 0.35532 Eigenvalues --- 0.35609 0.35794 0.35897 0.36327 0.36577 Eigenvalues --- 0.37366 0.41204 0.41734 0.42441 0.42872 Eigenvalues --- 0.43022 0.44028 0.44440 0.46285 0.46489 Eigenvalues --- 0.46876 0.47273 0.47442 0.47650 0.47817 Eigenvalues --- 0.48325 0.48668 0.49784 0.52464 0.52860 Eigenvalues --- 0.53429 0.55661 0.56745 0.58269 0.61770 Eigenvalues --- 0.65377 0.65536 1.27356 Eigenvalue 1 is 9.18D-08 Eigenvector: D92 D91 D90 D89 D5 1 0.48521 0.48128 0.45220 0.44827 0.09559 D7 D6 D63 D65 D67 1 0.09353 0.09350 0.08077 0.08077 0.08028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.21538802D-06. DIIS inversion failure, remove point 10. 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=T Rises=F RFO-DIIS coefs: 0.10918 0.57355 0.00305 0.66862 -0.35439 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00691627 RMS(Int)= 0.00001674 Iteration 2 RMS(Cart)= 0.00002827 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30162 -0.00003 -0.00018 -0.00005 -0.00023 3.30139 R2 3.23212 0.00006 0.00023 0.00002 0.00025 3.23238 R3 2.55177 0.00001 0.00002 -0.00001 0.00001 2.55179 R4 2.53099 -0.00004 -0.00014 0.00003 -0.00011 2.53088 R5 2.65392 -0.00000 0.00002 0.00002 0.00004 2.65396 R6 1.84548 -0.00001 -0.00005 0.00001 -0.00004 1.84544 R7 2.55020 -0.00002 0.00006 0.00002 0.00008 2.55028 R8 2.73681 -0.00006 -0.00025 0.00001 -0.00024 2.73657 R9 2.53371 0.00004 0.00011 -0.00002 0.00009 2.53380 R10 2.45360 -0.00001 0.00003 -0.00000 0.00003 2.45363 R11 2.60147 -0.00005 -0.00018 -0.00002 -0.00020 2.60127 R12 2.49955 0.00005 0.00011 0.00000 0.00011 2.49966 R13 2.50135 -0.00009 -0.00013 -0.00000 -0.00013 2.50122 R14 2.55613 -0.00005 -0.00011 -0.00002 -0.00014 2.55600 R15 2.19714 -0.00004 -0.00002 -0.00001 -0.00003 2.19712 R16 2.94796 -0.00001 -0.00006 -0.00005 -0.00011 2.94785 R17 2.92105 0.00000 0.00011 -0.00001 0.00009 2.92114 R18 2.89762 0.00003 0.00007 0.00001 0.00009 2.89771 R19 2.89038 0.00000 0.00007 0.00001 0.00008 2.89046 R20 2.84339 0.00000 0.00003 -0.00000 0.00003 2.84342 R21 2.06796 0.00002 0.00004 0.00001 0.00005 2.06800 R22 2.06561 -0.00000 -0.00003 0.00000 -0.00002 2.06559 R23 2.05971 -0.00001 -0.00003 0.00001 -0.00002 2.05970 R24 2.63637 0.00005 0.00011 0.00001 0.00012 2.63649 R25 2.63868 -0.00005 -0.00009 -0.00003 -0.00012 2.63856 R26 2.06171 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00001 0.00001 -0.00000 2.06546 R28 2.06553 -0.00000 -0.00002 0.00000 -0.00002 2.06552 R29 2.61667 -0.00003 -0.00013 0.00001 -0.00012 2.61655 R30 2.62886 0.00002 0.00005 0.00001 0.00006 2.62892 R31 2.04875 0.00001 0.00002 0.00000 0.00002 2.04877 R32 2.59449 -0.00001 0.00001 0.00000 0.00001 2.59451 R33 2.77721 -0.00001 0.00003 -0.00001 0.00002 2.77723 R34 2.62001 0.00004 0.00014 -0.00001 0.00013 2.62015 R35 2.04740 0.00000 0.00001 -0.00000 0.00001 2.04740 R36 2.61863 -0.00004 -0.00008 -0.00002 -0.00010 2.61853 R37 2.04869 0.00000 0.00001 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00001 0.00001 -0.00000 2.04318 R39 2.04206 0.00001 0.00002 -0.00000 0.00002 2.04208 R40 2.65128 -0.00007 -0.00012 -0.00001 -0.00014 2.65115 R41 2.65007 0.00000 0.00001 -0.00001 0.00000 2.65007 R42 2.04368 -0.00001 -0.00001 0.00000 -0.00000 2.04368 R43 2.61611 0.00000 0.00001 -0.00001 -0.00000 2.61611 R44 2.05013 0.00002 0.00001 0.00002 0.00002 2.05015 R45 2.61786 -0.00000 -0.00002 0.00000 -0.00002 2.61785 R46 2.04861 -0.00000 0.00001 0.00000 0.00001 2.04862 R47 2.65013 0.00000 0.00002 -0.00001 0.00001 2.65014 R48 2.04976 0.00001 0.00002 0.00001 0.00003 2.04979 R49 2.64786 -0.00000 0.00001 -0.00001 0.00000 2.64787 R50 2.05002 0.00001 0.00002 0.00000 0.00003 2.05005 R51 2.69911 0.00001 0.00000 0.00002 0.00002 2.69913 A1 1.56372 -0.00001 0.00001 0.00001 0.00002 1.56374 A2 1.86928 -0.00003 0.00001 0.00001 0.00002 1.86930 A3 2.09799 -0.00004 -0.00020 -0.00004 -0.00024 2.09775 A4 1.91098 0.00001 -0.00002 -0.00000 -0.00002 1.91097 A5 2.27362 0.00003 0.00010 0.00004 0.00014 2.27376 A6 1.95573 -0.00001 -0.00009 -0.00001 -0.00009 1.95564 A7 1.79369 -0.00007 -0.00017 0.00000 -0.00017 1.79352 A8 1.79152 -0.00002 -0.00008 0.00002 -0.00006 1.79146 A9 1.87352 0.00002 0.00016 -0.00000 0.00016 1.87368 A10 1.90505 -0.00003 -0.00019 0.00002 -0.00017 1.90488 A11 1.93190 -0.00001 -0.00018 -0.00001 -0.00019 1.93170 A12 1.91962 0.00001 -0.00004 0.00002 -0.00002 1.91959 A13 1.90865 -0.00002 -0.00003 0.00001 -0.00001 1.90863 A14 1.92447 0.00004 0.00027 -0.00003 0.00024 1.92471 A15 1.94180 -0.00002 -0.00001 -0.00003 -0.00004 1.94175 A16 1.96973 0.00001 -0.00003 -0.00000 -0.00003 1.96970 A17 1.85533 0.00000 -0.00010 0.00004 -0.00006 1.85526 A18 1.92042 0.00001 -0.00011 0.00005 -0.00006 1.92036 A19 1.90027 0.00001 0.00019 -0.00002 0.00017 1.90044 A20 1.87274 -0.00000 0.00008 -0.00004 0.00004 1.87278 A21 1.94438 -0.00002 -0.00011 0.00003 -0.00008 1.94430 A22 1.89317 0.00001 0.00006 -0.00002 0.00004 1.89321 A23 1.87737 0.00001 0.00017 0.00000 0.00018 1.87755 A24 1.89660 -0.00001 -0.00043 0.00003 -0.00039 1.89621 A25 1.94569 0.00001 0.00020 -0.00004 0.00017 1.94586 A26 1.90569 0.00000 0.00010 -0.00001 0.00010 1.90578 A27 2.14684 0.00002 0.00003 -0.00003 -0.00000 2.14684 A28 2.10654 -0.00004 -0.00009 0.00001 -0.00008 2.10647 A29 2.02980 0.00001 0.00006 0.00002 0.00008 2.02987 A30 1.92560 -0.00003 -0.00027 -0.00002 -0.00030 1.92531 A31 1.93071 -0.00001 -0.00005 -0.00002 -0.00006 1.93065 A32 1.92001 0.00000 0.00000 0.00002 0.00003 1.92004 A33 1.89946 0.00002 0.00007 -0.00000 0.00007 1.89953 A34 1.89622 0.00002 0.00017 0.00001 0.00018 1.89641 A35 1.89108 0.00001 0.00008 0.00001 0.00009 1.89116 A36 1.98249 0.00002 0.00008 0.00001 0.00009 1.98258 A37 2.10880 0.00002 0.00013 -0.00004 0.00009 2.10889 A38 2.19162 -0.00004 -0.00022 0.00003 -0.00019 2.19142 A39 2.08241 0.00002 -0.00000 0.00001 0.00001 2.08243 A40 2.04272 0.00000 0.00008 0.00001 0.00009 2.04281 A41 2.15805 -0.00002 -0.00008 -0.00002 -0.00010 2.15795 A42 2.13398 0.00000 -0.00001 -0.00001 -0.00001 2.13397 A43 2.05682 -0.00003 -0.00024 -0.00002 -0.00026 2.05656 A44 2.09236 0.00003 0.00024 0.00003 0.00027 2.09263 A45 2.00028 0.00004 0.00018 0.00001 0.00019 2.00047 A46 2.07744 0.00004 -0.00001 0.00002 0.00001 2.07745 A47 2.20546 -0.00008 -0.00017 -0.00003 -0.00019 2.20527 A48 2.04856 0.00001 0.00006 -0.00000 0.00005 2.04862 A49 2.11041 0.00001 0.00014 -0.00003 0.00012 2.11053 A50 2.12421 -0.00002 -0.00020 0.00003 -0.00017 2.12404 A51 2.06654 0.00000 0.00000 -0.00001 -0.00000 2.06654 A52 2.12146 0.00001 0.00006 0.00000 0.00006 2.12153 A53 2.09518 -0.00001 -0.00006 0.00001 -0.00006 2.09512 A54 1.92676 0.00002 0.00008 -0.00001 0.00007 1.92683 A55 2.14372 0.00001 0.00010 0.00005 0.00015 2.14387 A56 2.21269 -0.00004 -0.00019 -0.00004 -0.00023 2.21245 A57 1.92253 -0.00004 -0.00019 -0.00002 -0.00020 1.92232 A58 2.10591 0.00005 0.00029 0.00004 0.00033 2.10623 A59 2.25475 -0.00001 -0.00010 -0.00002 -0.00012 2.25463 A60 2.06905 -0.00001 -0.00007 -0.00001 -0.00008 2.06897 A61 2.08470 0.00002 0.00010 -0.00001 0.00010 2.08480 A62 2.12943 -0.00000 -0.00003 0.00002 -0.00001 2.12942 A63 2.12535 -0.00008 -0.00017 -0.00002 -0.00019 2.12516 A64 2.08548 0.00005 -0.00000 0.00003 0.00002 2.08550 A65 2.07236 0.00003 0.00017 -0.00001 0.00016 2.07252 A66 2.00178 0.00006 0.00018 -0.00001 0.00017 2.00195 A67 2.12313 -0.00004 -0.00017 0.00001 -0.00015 2.12298 A68 2.15826 -0.00003 -0.00001 -0.00000 -0.00002 2.15824 A69 2.10958 -0.00000 -0.00004 0.00000 -0.00004 2.10955 A70 2.10234 -0.00004 -0.00029 -0.00001 -0.00031 2.10204 A71 2.07126 0.00005 0.00033 0.00001 0.00034 2.07160 A72 2.11057 -0.00003 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-3.06523 -0.00001 0.00012 -0.00016 -0.00004 -3.06527 D43 1.13321 0.00000 0.00038 -0.00017 0.00021 1.13342 D44 -0.96784 -0.00000 0.00041 -0.00016 0.00025 -0.96759 D45 -0.95896 -0.00000 0.00023 -0.00015 0.00008 -0.95888 D46 -3.04371 0.00000 0.00049 -0.00016 0.00034 -3.04337 D47 1.13843 0.00000 0.00052 -0.00015 0.00037 1.13879 D48 -3.09553 -0.00000 0.00016 -0.00016 0.00000 -3.09553 D49 0.04992 0.00000 0.00040 -0.00022 0.00018 0.05010 D50 1.12707 -0.00000 0.00009 -0.00016 -0.00007 1.12700 D51 -2.01067 0.00000 0.00033 -0.00022 0.00011 -2.01056 D52 -0.98576 -0.00002 -0.00001 -0.00017 -0.00019 -0.98594 D53 2.15969 -0.00002 0.00023 -0.00023 -0.00001 2.15968 D54 1.12598 -0.00000 0.00086 -0.00001 0.00086 1.12684 D55 -0.97674 0.00001 0.00098 0.00002 0.00100 -0.97574 D56 -3.06540 0.00000 0.00091 0.00001 0.00092 -3.06448 D57 -1.07027 0.00000 0.00099 -0.00002 0.00097 -1.06930 D58 3.11020 0.00001 0.00111 0.00000 0.00111 3.11131 D59 1.02154 0.00001 0.00104 -0.00001 0.00103 1.02257 D60 -3.11815 -0.00000 0.00085 0.00001 0.00086 -3.11729 D61 1.06232 0.00000 0.00097 0.00003 0.00100 1.06332 D62 -1.02634 0.00000 0.00090 0.00002 0.00092 -1.02542 D63 1.91535 0.00002 0.00380 -0.00008 0.00372 1.91907 D64 -1.25344 0.00001 0.00326 0.00023 0.00349 -1.24994 D65 -2.18752 -0.00000 0.00368 -0.00008 0.00360 -2.18392 D66 0.92687 -0.00001 0.00314 0.00023 0.00337 0.93025 D67 -0.12261 0.00001 0.00389 -0.00009 0.00379 -0.11882 D68 2.99179 0.00000 0.00335 0.00022 0.00356 2.99535 D69 -0.00174 -0.00001 0.00008 -0.00006 0.00002 -0.00172 D70 3.14072 0.00000 0.00013 -0.00007 0.00006 3.14079 D71 3.13616 -0.00001 -0.00015 -0.00001 -0.00016 3.13600 D72 -0.00457 -0.00000 -0.00010 -0.00001 -0.00011 -0.00468 D73 -3.14145 0.00000 -0.00013 0.00006 -0.00007 -3.14153 D74 0.00852 -0.00000 -0.00020 0.00005 -0.00014 0.00838 D75 0.00374 0.00001 0.00010 0.00000 0.00010 0.00384 D76 -3.12947 0.00000 0.00003 -0.00000 0.00003 -3.12944 D77 -3.13869 0.00001 0.00009 0.00000 0.00009 -3.13860 D78 0.00296 0.00001 0.00006 -0.00001 0.00006 0.00302 D79 0.00205 0.00000 0.00004 0.00001 0.00004 0.00209 D80 -3.13948 -0.00000 0.00001 -0.00000 0.00001 -3.13947 D81 -0.00053 -0.00000 -0.00003 0.00001 -0.00002 -0.00055 D82 -3.14081 -0.00000 -0.00003 -0.00001 -0.00004 -3.14085 D83 3.13251 0.00000 0.00003 0.00002 0.00005 3.13256 D84 -0.00777 0.00000 0.00004 -0.00001 0.00003 -0.00774 D85 -0.00007 0.00002 0.00072 -0.00035 0.00037 0.00030 D86 3.13816 0.00000 0.00094 -0.00007 0.00087 3.13903 D87 -3.13993 0.00001 -0.00034 -0.00020 -0.00054 -3.14047 D88 -0.00170 -0.00001 -0.00012 0.00009 -0.00003 -0.00173 D89 -3.12277 -0.00000 0.00759 -0.00003 0.00756 -3.11521 D90 0.01906 -0.00000 0.00764 -0.00004 0.00760 0.02665 D91 0.01702 0.00001 0.00870 -0.00019 0.00850 0.02552 D92 -3.12434 0.00001 0.00874 -0.00020 0.00854 -3.11580 D93 -3.14147 -0.00000 -0.00002 0.00001 -0.00001 -3.14148 D94 0.00150 0.00000 0.00004 0.00001 0.00004 0.00154 D95 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D96 -3.14015 0.00000 0.00006 0.00002 0.00007 -3.14008 D97 3.14076 0.00000 0.00002 -0.00002 0.00000 3.14076 D98 -0.00222 -0.00000 -0.00004 -0.00002 -0.00005 -0.00228 D99 -0.00213 0.00000 0.00002 0.00000 0.00002 -0.00211 D100 3.13808 -0.00000 -0.00004 0.00001 -0.00003 3.13804 D101 -3.14133 -0.00000 0.00046 -0.00000 0.00046 -3.14088 D102 0.00161 -0.00000 0.00094 -0.00001 0.00093 0.00254 D103 0.00003 -0.00000 0.00041 0.00001 0.00042 0.00044 D104 -3.14022 -0.00000 0.00090 -0.00000 0.00090 -3.13932 D105 3.14148 0.00000 -0.00033 0.00002 -0.00031 3.14117 D106 0.00092 0.00000 -0.00027 -0.00001 -0.00028 0.00064 D107 0.00012 0.00000 -0.00029 0.00001 -0.00028 -0.00016 D108 -3.14044 -0.00000 -0.00023 -0.00002 -0.00024 -3.14069 D109 -0.00016 -0.00000 -0.00027 -0.00002 -0.00028 -0.00044 D110 -3.14113 -0.00000 0.00002 -0.00001 0.00002 -3.14111 D111 3.14011 -0.00000 -0.00074 -0.00001 -0.00075 3.13935 D112 -0.00086 0.00000 -0.00045 -0.00000 -0.00045 -0.00131 D113 -0.00013 -0.00000 0.00002 -0.00002 0.00000 -0.00012 D114 -3.14139 -0.00000 0.00009 -0.00002 0.00007 -3.14132 D115 3.14042 0.00000 -0.00004 0.00001 -0.00003 3.14039 D116 -0.00084 -0.00000 0.00003 0.00001 0.00004 -0.00081 D117 0.00015 0.00000 -0.00001 0.00001 0.00000 0.00015 D118 -3.14138 0.00000 0.00010 0.00001 0.00011 -3.14126 D119 3.14112 0.00000 -0.00030 0.00000 -0.00030 3.14082 D120 -0.00041 0.00000 -0.00019 0.00000 -0.00019 -0.00060 D121 -0.00001 -0.00000 0.00013 0.00001 0.00014 0.00013 D122 3.14152 -0.00000 0.00002 0.00001 0.00003 3.14155 D123 3.14125 0.00000 0.00007 0.00001 0.00007 3.14133 D124 -0.00040 0.00000 -0.00004 0.00001 -0.00004 -0.00044 Item Value Threshold Converged? Maximum Force 0.000089 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.045163 0.000006 NO RMS Displacement 0.006918 0.000004 NO Predicted change in Energy=-5.890789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.702816 2.561495 2 9 0 -3.564142 -1.134685 1.728906 3 9 0 -6.999033 -1.092680 -1.442726 4 8 0 -0.864693 0.295232 -1.250488 5 7 0 -2.134672 2.032144 0.741090 6 7 0 1.550712 -1.020152 0.227499 7 7 0 -1.832495 2.739612 -0.367724 8 7 0 -3.514101 3.730326 0.757131 9 7 0 8.658232 0.914577 -1.677379 10 6 0 -1.554776 -0.207433 -0.135367 11 6 0 -0.884311 -1.560592 0.255570 12 6 0 -1.433446 0.798897 1.031717 13 6 0 -3.029912 -0.450848 -0.476014 14 6 0 -0.801990 -2.505659 -0.944281 15 6 0 0.479526 -1.382314 0.865661 16 6 0 -3.962300 -0.898315 0.460427 17 6 0 -3.507908 -0.233173 -1.769727 18 6 0 2.650786 -0.966249 1.053198 19 6 0 -5.297070 -1.121515 0.167609 20 6 0 -4.839112 -0.443313 -2.114810 21 6 0 -3.138763 2.633287 1.395498 22 6 0 2.402150 -1.305666 2.360094 23 6 0 -5.712613 -0.884479 -1.133767 24 6 0 3.947457 -0.566759 0.488477 25 6 0 -2.689655 3.745696 -0.315023 26 6 0 5.111418 -0.522589 1.270427 27 6 0 4.032150 -0.218554 -0.867322 28 6 0 6.323264 -0.142672 0.719419 29 6 0 5.239124 0.162907 -1.430146 30 6 0 6.394096 0.203091 -0.637834 31 6 0 7.642211 0.595322 -1.210941 32 1 0 -1.525758 -2.011997 1.018695 33 1 0 -0.376171 1.029656 1.185679 34 1 0 -1.849596 0.393088 1.953735 35 1 0 -0.146945 -2.088608 -1.710623 36 1 0 -1.793002 -2.666274 -1.376412 37 1 0 -0.401974 -3.473509 -0.631301 38 1 0 -1.066149 1.249125 -1.306874 39 1 0 -2.801789 0.103815 -2.520224 40 1 0 -5.984106 -1.467761 0.930457 41 1 0 -5.197731 -0.271226 -3.123323 42 1 0 -3.551474 2.247836 2.317507 43 1 0 3.084814 -1.345521 3.196832 44 1 0 -2.710913 4.513310 -1.076526 45 1 0 5.077691 -0.788364 2.321721 46 1 0 3.133189 -0.251505 -1.472313 47 1 0 7.217159 -0.112446 1.333111 48 1 0 5.293588 0.430566 -2.480036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430941 0.000000 3 F 8.744330 4.675413 0.000000 4 O 4.597029 4.267139 6.292327 0.000000 5 N 5.058535 3.612198 6.180257 2.931910 0.000000 6 N 2.560019 5.331893 8.711662 3.122317 4.812728 7 N 5.915068 4.733354 6.521902 2.773249 1.349552 8 N 7.138816 4.961370 6.343935 4.780143 2.187899 9 N 9.346068 12.852575 15.787149 9.552587 11.116867 10 C 3.850212 2.893590 5.668578 1.404415 2.473897 11 C 2.830291 3.087654 6.363408 2.390121 3.834956 12 C 3.656361 2.960521 6.377828 2.405331 1.448130 13 C 5.008630 2.369537 4.135263 2.417564 2.906552 14 C 3.917353 4.081052 6.375601 2.818277 5.020775 15 C 1.747018 4.142193 7.832073 3.016483 4.302101 16 C 5.222395 1.350348 3.589083 3.734562 3.465052 17 C 6.249358 3.613353 3.610212 2.745070 3.649883 18 C 2.535367 6.253822 9.968180 4.388268 5.655828 19 C 6.530182 2.332566 2.343221 4.864580 4.502800 20 C 7.395903 4.108247 2.353430 4.133825 4.647370 21 C 5.940431 3.806537 6.069598 4.199897 1.340828 22 C 1.710500 6.002022 10.143423 5.125567 5.860453 23 C 7.489869 3.587956 1.339283 4.990759 4.982313 24 C 3.975894 7.634483 11.127972 5.188816 6.618943 25 C 7.056642 5.362882 6.576651 4.013887 2.087975 26 C 4.698539 8.709202 12.423736 6.537411 7.701473 27 C 4.972745 8.079812 11.080712 4.938610 6.758871 28 C 6.073018 9.988191 13.530003 7.465857 8.733097 29 C 6.289729 9.442502 12.302403 6.107893 7.910827 30 C 6.761428 10.322675 13.479717 7.285180 8.831011 31 C 8.185756 11.714007 14.740050 8.512287 10.072851 32 H 2.767267 2.330039 6.071282 3.302954 4.099136 33 H 3.260208 3.891353 7.434724 2.590934 2.072431 34 H 3.394608 2.307446 6.345088 3.353603 2.058708 35 H 4.382404 4.941413 6.929267 2.531714 5.190622 36 H 4.785961 3.889178 5.439058 3.106144 5.164851 37 H 3.828550 4.586936 7.060307 3.847195 5.932784 38 H 5.194124 4.597660 6.379781 0.976564 2.439061 39 H 6.458131 4.491121 4.495493 2.324051 3.847034 40 H 6.933411 2.569958 2.608210 5.837213 5.206087 41 H 8.351623 5.192138 2.596898 4.754325 5.442567 42 H 5.845963 3.433375 6.097873 4.874633 2.130479 43 H 2.445349 6.812333 11.102855 6.170034 6.684484 44 H 7.991102 6.363828 7.067475 4.607708 3.129212 45 H 4.429128 8.669063 12.653494 7.017605 7.903913 46 H 4.904538 7.475430 10.167121 4.041186 6.153419 47 H 6.771573 10.836885 14.517790 8.494558 9.612830 48 H 7.113847 9.930991 12.429996 6.281284 8.253469 6 7 8 9 10 6 N 0.000000 7 N 5.092761 0.000000 8 N 6.964186 2.252690 0.000000 9 N 7.608454 10.728528 12.728746 0.000000 10 C 3.230518 2.969208 4.487923 10.389526 0.000000 11 C 2.494435 4.447393 5.929686 10.046039 1.559934 12 C 3.586211 2.425706 3.605246 10.449620 1.545803 13 C 4.669171 3.409482 4.386035 11.828794 1.533400 14 C 3.019107 5.376544 7.009840 10.086191 2.550073 15 C 1.298404 4.884358 6.488445 8.867581 2.553583 16 C 5.519276 4.296093 4.659746 12.928056 2.574579 17 C 5.495261 3.689184 4.700466 12.220508 2.546865 18 C 1.376534 5.987674 7.755727 6.861703 4.435679 19 C 6.848795 5.215186 5.202584 14.223225 3.864208 20 C 6.830008 4.714135 5.236694 13.572528 3.841965 21 C 6.058302 2.196951 1.323588 12.311200 3.594754 22 C 2.313963 6.460455 7.933015 7.769764 4.805279 23 C 7.391032 5.364343 5.450265 14.493216 4.329295 24 C 2.453173 6.713644 8.614636 5.392281 5.549132 25 C 6.402215 1.322765 1.352576 11.774795 4.116729 26 C 3.743513 7.844961 9.630697 4.830621 6.820097 27 C 2.828202 6.587443 8.670548 4.831233 5.634681 28 C 4.877418 8.718134 10.572383 3.509202 7.924543 29 C 4.213288 7.601049 9.702041 3.509478 6.926087 30 C 5.069861 8.612996 10.609415 2.590980 7.975311 31 C 6.464149 9.750848 11.754354 1.162664 9.294399 32 H 3.327825 4.959237 6.082450 10.933769 2.142230 33 H 2.971986 2.730914 4.162196 9.477910 2.159783 34 H 4.066846 3.300854 3.916579 11.129753 2.193602 35 H 2.789257 5.287359 7.161532 9.303299 2.828823 36 H 4.057422 5.499329 6.959216 11.051758 2.764569 37 H 3.251074 6.381124 7.969211 10.121113 3.498879 38 H 3.788388 1.921156 4.050795 9.737186 1.932032 39 H 5.268544 3.538392 4.939639 11.519540 2.709144 40 H 7.580764 6.051705 5.757698 15.062351 4.726877 41 H 7.571683 5.289923 5.822796 13.981581 4.712013 42 H 6.409383 3.226019 2.152661 12.915635 4.003965 43 H 3.358016 7.319447 8.675370 7.741380 5.824482 44 H 7.105008 2.102385 2.149529 11.940241 4.950541 45 H 4.108415 8.211602 9.832873 5.631438 7.096787 46 H 2.446305 5.901264 8.062993 5.650478 4.875078 47 H 5.844221 9.639674 11.413088 3.492066 8.894509 48 H 4.841946 7.782970 9.947012 3.492757 7.266678 11 12 13 14 15 11 C 0.000000 12 C 2.543844 0.000000 13 C 2.523955 2.526622 0.000000 14 C 1.529566 3.901717 3.066783 0.000000 15 C 1.504675 2.905980 3.870901 2.485976 0.000000 16 C 3.155090 3.098710 1.395169 3.813702 4.486456 17 C 3.570312 3.635471 1.396265 3.628711 4.915834 18 C 3.672379 4.449399 5.905460 4.275672 2.218705 19 C 4.435422 4.400257 2.450317 4.833001 5.824462 20 C 4.744203 4.800237 2.441089 4.682068 6.168698 21 C 4.895979 2.530895 3.609196 6.110961 5.431187 22 C 3.910861 4.572261 6.187206 4.756616 2.436327 23 C 5.069505 5.082750 2.795990 5.174780 6.525959 24 C 4.938414 5.578014 7.044668 5.326291 3.582449 25 C 5.633963 3.474967 4.213392 6.560388 6.142818 26 C 6.168967 6.681208 8.326851 6.618602 4.728360 27 C 5.218577 5.874887 7.076708 5.348429 4.120523 28 C 7.360353 7.819887 9.434295 7.689009 5.975565 29 C 6.580923 7.140619 8.346497 6.622112 5.505652 30 C 7.542146 8.025759 9.448055 7.695122 6.305248 31 C 8.916288 9.350855 10.748432 8.999540 7.715398 32 H 1.094340 2.812439 2.633215 2.149609 2.107388 33 H 2.798695 1.093062 3.463445 4.149278 2.579191 34 H 2.762681 1.089945 2.830027 4.230687 3.124223 35 H 2.165277 4.184877 3.538080 1.091007 2.743821 36 H 2.170626 4.235065 2.692355 1.092995 3.440905 37 H 2.162970 4.699257 4.008323 1.093025 2.718646 38 H 3.220063 2.409693 2.727013 3.781489 3.746130 39 H 3.761915 3.869339 2.130372 3.645839 4.943665 40 H 5.145094 5.084929 3.426301 5.607691 6.464521 41 H 5.628941 5.707833 3.426361 5.391053 7.026931 42 H 5.086204 2.870318 3.919015 6.387068 5.615586 43 H 4.944819 5.449856 7.188888 5.796722 3.496175 44 H 6.480991 4.457968 5.010513 7.275123 6.979210 45 H 6.356948 6.824838 8.583383 6.941651 4.859631 46 H 4.565040 5.312971 6.246291 4.565705 3.713055 47 H 8.300123 8.703697 10.411047 8.672989 6.872174 48 H 7.043769 7.597437 8.606604 6.938013 6.136400 16 17 18 19 20 16 C 0.000000 17 C 2.371176 0.000000 18 C 6.639947 6.814383 0.000000 19 C 1.384620 2.782719 7.998550 0.000000 20 C 2.758201 1.391167 8.149129 2.424690 0.000000 21 C 3.744968 4.286201 6.825886 4.501615 4.967788 22 C 6.654389 7.289338 1.372953 8.007427 8.555950 23 C 2.367540 2.385240 8.644995 1.386521 1.385668 24 C 7.916753 7.797001 1.469645 9.266714 9.164940 25 C 4.877273 4.314755 7.252225 5.542679 5.040555 26 C 9.117545 9.144346 2.509727 10.483871 10.510906 27 C 8.132419 7.593881 2.481051 9.429782 8.961364 28 C 10.316536 10.141794 3.778463 11.674537 11.520498 29 C 9.453394 8.762577 3.760516 10.733776 10.119639 30 C 10.472546 9.976031 4.270752 11.793502 11.348315 31 C 11.819014 11.194811 5.699048 13.125278 12.557036 32 H 2.736546 3.855960 4.305613 3.967380 4.822648 33 H 4.135624 4.487420 3.628176 5.466192 5.742883 34 H 2.891575 4.123878 4.786670 4.167655 5.117600 35 H 4.548317 3.839557 4.089706 5.566580 4.988666 36 H 3.347464 3.002595 5.342316 4.129017 3.842600 37 H 4.527628 4.630617 4.294559 5.489271 5.574144 38 H 4.015289 2.893722 4.928837 5.068996 4.213354 39 H 3.351915 1.084163 6.606433 3.866821 2.148114 40 H 2.152416 3.866104 8.650314 1.083440 3.410888 41 H 3.842238 2.165449 8.917713 3.400454 1.084121 42 H 3.676383 4.781505 7.099074 4.361387 5.342820 43 H 7.572960 8.328746 2.219773 8.915288 9.582073 44 H 5.763149 4.862596 7.956703 6.323554 5.493212 45 H 9.230273 9.526841 2.744205 10.601267 10.869446 46 H 7.382399 6.647778 2.668666 8.632238 8.000448 47 H 11.240973 11.165538 4.653933 12.608828 12.543974 48 H 9.802230 8.855022 4.628092 11.026378 10.176869 21 22 23 24 25 21 C 0.000000 22 C 6.866405 0.000000 23 C 5.039500 8.844989 0.000000 24 C 7.827995 2.537106 9.800488 0.000000 25 C 2.089266 7.654998 5.589914 7.955761 0.000000 26 C 8.834064 3.023362 11.093726 1.402926 9.032643 27 C 8.042099 3.775570 9.771124 1.402359 7.823233 28 C 9.883977 4.406757 12.200283 2.424385 9.870268 29 C 9.180198 4.956919 11.005698 2.425269 8.771853 30 C 10.045681 5.215320 12.165573 2.801302 9.755449 31 C 11.277243 6.619991 13.436781 4.229617 10.838587 32 H 4.931777 4.210310 4.840883 5.685589 6.023661 33 H 3.201183 3.814715 6.125468 4.661372 3.870554 34 H 2.644252 4.596546 5.107616 6.055915 4.134361 35 H 6.394940 4.866376 5.723578 4.890418 6.515534 36 H 6.130245 5.780314 4.312426 6.390512 6.560785 37 H 6.992202 4.638006 5.929455 5.349827 7.579607 38 H 3.676200 5.657094 5.115844 5.626453 3.138854 39 H 4.673827 7.272216 3.372222 7.419856 4.258966 40 H 5.013067 8.508785 2.162163 9.982138 6.291643 41 H 5.752850 9.428474 2.144647 9.837017 5.505693 42 H 1.081205 6.933601 5.137433 8.215915 3.149053 43 H 7.603199 1.080624 9.816383 2.947169 8.461567 44 H 3.135036 8.474329 6.176537 8.519990 1.081467 45 H 8.948503 2.725361 11.330503 2.165023 9.372395 46 H 7.475543 4.041413 8.874879 2.146419 7.156986 47 H 10.713919 5.065844 13.185618 3.407456 10.758558 48 H 9.538149 5.899302 11.165941 3.408635 8.911203 26 27 28 29 30 26 C 0.000000 27 C 2.413964 0.000000 28 C 1.384383 2.787958 0.000000 29 C 2.789141 1.385304 2.426803 0.000000 30 C 2.411086 2.410236 1.402394 1.401190 0.000000 31 C 3.716426 3.716585 2.451641 2.451502 1.428316 32 H 6.806894 6.137088 8.074100 7.516027 8.388969 33 H 5.703532 5.020571 6.817198 6.255024 7.060094 34 H 7.054154 6.551901 8.282887 7.858345 8.643541 35 H 6.244153 4.655437 7.180208 5.844461 7.013414 36 H 7.698841 6.338999 8.754133 7.580101 8.706740 37 H 6.536206 5.505625 7.625468 6.758969 7.726837 38 H 6.924145 5.323528 7.787580 6.399339 7.562874 39 H 8.796605 7.038376 9.686209 8.114680 9.387095 40 H 11.140896 10.252703 12.380297 11.584144 12.588533 41 H 11.209227 9.501738 12.145638 10.582214 11.864784 42 H 9.155180 8.587059 10.284886 9.780922 10.574942 43 H 2.914683 4.322597 4.251114 5.322154 5.296622 44 H 9.594651 8.240340 10.320850 9.069407 10.083235 45 H 1.084894 3.404091 2.129728 3.873950 3.387459 46 H 3.392565 1.084081 3.871966 2.146737 3.396547 47 H 2.146227 3.872653 1.084702 3.409403 2.159079 48 H 3.873971 2.147889 3.409596 1.084839 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788822 0.000000 33 H 8.380148 3.255931 0.000000 34 H 10.007520 2.600693 1.779357 0.000000 35 H 8.253733 3.058786 4.262004 4.741872 0.000000 36 H 9.984419 2.497206 4.715042 4.522475 1.776203 37 H 9.033288 2.474146 4.855984 4.871200 1.774240 38 H 8.733395 4.031678 2.595584 3.460947 3.485457 39 H 10.537216 4.316117 4.524878 4.583302 3.537000 40 H 13.946985 4.492309 6.144198 4.648013 6.436862 41 H 13.010466 5.802584 6.596001 6.117829 5.550589 42 H 11.852397 4.892506 3.584348 2.543385 6.827986 43 H 6.630625 5.142552 4.654527 5.377403 5.922800 44 H 11.070495 6.955155 4.764917 5.186577 7.110649 45 H 4.579416 6.841103 5.860068 7.036942 6.726608 46 H 4.595292 5.568684 4.584964 6.081237 3.767096 47 H 2.674660 8.952416 7.680156 9.102021 8.209723 48 H 2.674654 8.044297 6.778092 8.407425 6.044637 36 37 38 39 40 36 H 0.000000 37 H 1.772506 0.000000 38 H 3.982901 4.816721 0.000000 39 H 3.162175 4.703657 2.407571 0.000000 40 H 4.931879 6.133702 6.047596 4.950171 0.000000 41 H 4.514436 6.282044 4.762449 2.498984 4.299211 42 H 6.394196 7.165794 4.506706 5.344390 4.652663 43 H 6.815573 5.598270 6.651770 8.332910 9.348620 44 H 7.244234 8.325786 3.662405 4.640708 7.107390 45 H 8.025531 6.779165 7.420569 9.291212 11.169626 46 H 5.487044 4.856541 4.462477 6.037245 9.506715 47 H 9.749182 8.556100 8.799806 10.736586 13.276761 48 H 7.812052 7.148360 6.518635 8.102068 11.934047 41 42 43 44 45 41 H 0.000000 42 H 6.217593 0.000000 43 H 10.473730 7.597746 0.000000 44 H 5.767619 4.166339 9.283208 0.000000 45 H 11.640457 9.147733 2.246731 10.015897 0.000000 46 H 8.492965 8.080480 4.795844 7.550738 4.296976 47 H 13.191456 11.068126 4.697893 11.214748 2.451844 48 H 10.534425 10.225165 6.345076 9.094541 4.958757 46 47 48 46 H 0.000000 47 H 4.956667 0.000000 48 H 2.479526 4.305238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2759987 0.0623453 0.0596380 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4481182800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000156 0.000224 0.000023 Rot= 1.000000 0.000033 0.000012 -0.000046 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= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1629. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 1629 993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091622 A.U. after 8 cycles NFock= 8 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 -0.000003634 -0.000006423 -0.000007701 2 9 -0.000000092 -0.000002266 -0.000000812 3 9 -0.000000114 0.000001176 0.000000484 4 8 0.000002764 -0.000001640 -0.000000076 5 7 0.000002738 0.000003481 0.000011941 6 7 0.000000444 -0.000001810 0.000001833 7 7 -0.000009978 -0.000013143 -0.000013005 8 7 -0.000001358 -0.000009419 -0.000000785 9 7 -0.000004246 0.000001728 0.000001159 10 6 0.000000873 0.000000235 0.000005046 11 6 0.000001746 -0.000001699 -0.000001937 12 6 0.000003059 0.000004942 -0.000002662 13 6 -0.000002870 0.000001427 -0.000010294 14 6 -0.000000604 0.000000096 -0.000006554 15 6 0.000001938 0.000000330 0.000004109 16 6 -0.000002671 -0.000003137 0.000005298 17 6 0.000000520 0.000002227 0.000001733 18 6 -0.000004273 -0.000004197 -0.000004780 19 6 0.000001980 0.000000232 0.000000679 20 6 -0.000003735 0.000000478 0.000002311 21 6 -0.000001805 -0.000000629 -0.000000568 22 6 0.000005688 0.000001425 0.000002642 23 6 0.000001689 0.000002764 -0.000004575 24 6 0.000003877 -0.000001286 -0.000000423 25 6 0.000007841 0.000012313 0.000022608 26 6 0.000002550 -0.000000742 -0.000003059 27 6 -0.000001087 0.000003518 -0.000005096 28 6 -0.000005405 -0.000002405 0.000001391 29 6 -0.000000333 0.000000914 0.000004733 30 6 0.000000998 0.000002535 -0.000003925 31 6 0.000004120 0.000002435 -0.000001691 32 1 0.000003121 -0.000002922 -0.000001951 33 1 -0.000000068 -0.000000750 0.000002142 34 1 -0.000001292 -0.000003370 0.000000865 35 1 -0.000000768 0.000002501 -0.000000667 36 1 -0.000000890 0.000002697 -0.000002342 37 1 -0.000000801 0.000001062 -0.000003659 38 1 -0.000000321 0.000004967 0.000002970 39 1 0.000001436 0.000002441 0.000002035 40 1 0.000000218 -0.000001841 -0.000000460 41 1 -0.000000997 0.000003278 0.000000501 42 1 -0.000001667 -0.000001666 0.000003523 43 1 0.000000760 -0.000002493 -0.000003634 44 1 -0.000000514 0.000000330 0.000005352 45 1 -0.000000270 -0.000001403 0.000000043 46 1 0.000000858 0.000001207 -0.000000639 47 1 0.000001226 -0.000000779 -0.000000702 48 1 -0.000000650 0.000003284 -0.000001401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022608 RMS 0.000004131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009857 RMS 0.000001921 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 22 23 24 25 26 27 28 DE= -5.49D-07 DEPred=-5.89D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 2.28D-02 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00001 0.00060 0.00277 0.00293 0.00431 Eigenvalues --- 0.00530 0.00982 0.01086 0.01343 0.01495 Eigenvalues --- 0.01720 0.01845 0.01885 0.01963 0.02062 Eigenvalues --- 0.02077 0.02137 0.02147 0.02175 0.02183 Eigenvalues --- 0.02185 0.02198 0.02211 0.02216 0.02238 Eigenvalues --- 0.02246 0.02267 0.02276 0.02286 0.02336 Eigenvalues --- 0.02456 0.02521 0.02687 0.02889 0.03903 Eigenvalues --- 0.04533 0.04891 0.05140 0.05312 0.05610 Eigenvalues --- 0.05698 0.05733 0.06002 0.06315 0.06666 Eigenvalues --- 0.06917 0.08136 0.09041 0.09325 0.12295 Eigenvalues --- 0.13371 0.15686 0.15715 0.15957 0.16000 Eigenvalues --- 0.16001 0.16003 0.16006 0.16009 0.16020 Eigenvalues --- 0.16055 0.16092 0.16288 0.16617 0.17093 Eigenvalues --- 0.17895 0.18405 0.19826 0.20804 0.22059 Eigenvalues --- 0.22468 0.22811 0.23382 0.23511 0.24000 Eigenvalues --- 0.24291 0.24350 0.24703 0.24961 0.25015 Eigenvalues --- 0.25112 0.25453 0.25979 0.26340 0.26390 Eigenvalues --- 0.27071 0.28345 0.29026 0.29637 0.31022 Eigenvalues --- 0.32045 0.33395 0.34016 0.34432 0.34473 Eigenvalues --- 0.34524 0.34718 0.34824 0.35109 0.35200 Eigenvalues --- 0.35405 0.35423 0.35456 0.35492 0.35516 Eigenvalues --- 0.35595 0.35746 0.35857 0.36235 0.36557 Eigenvalues --- 0.36826 0.40768 0.41320 0.42254 0.42882 Eigenvalues --- 0.42935 0.43871 0.44344 0.46144 0.46625 Eigenvalues --- 0.46914 0.47236 0.47476 0.47669 0.47863 Eigenvalues --- 0.48173 0.48618 0.49954 0.51565 0.52584 Eigenvalues --- 0.53264 0.55397 0.56868 0.58027 0.61697 Eigenvalues --- 0.64330 0.65323 1.26821 Eigenvalue 1 is 8.86D-06 Eigenvector: D91 D92 D89 D90 D7 1 0.37269 0.35688 0.34481 0.32900 -0.20633 D68 D5 D64 D6 D66 1 -0.20073 -0.19157 -0.18944 -0.18790 -0.17169 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.35316672D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.83704 0.10266 0.23390 0.02727 0.05828 RFO-DIIS coefs: -0.25914 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00367125 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30139 -0.00000 0.00005 -0.00007 -0.00002 3.30137 R2 3.23238 0.00000 -0.00005 0.00003 -0.00002 3.23236 R3 2.55179 -0.00000 0.00001 -0.00002 -0.00001 2.55178 R4 2.53088 -0.00000 -0.00001 0.00002 0.00001 2.53089 R5 2.65396 0.00000 -0.00002 0.00003 0.00001 2.65397 R6 1.84544 0.00000 -0.00001 0.00001 0.00000 1.84544 R7 2.55028 0.00000 -0.00002 0.00002 0.00000 2.55029 R8 2.73657 -0.00000 0.00001 0.00001 0.00001 2.73658 R9 2.53380 0.00000 0.00000 -0.00002 -0.00001 2.53378 R10 2.45363 -0.00000 -0.00000 0.00001 0.00001 2.45364 R11 2.60127 -0.00000 0.00004 -0.00003 0.00001 2.60129 R12 2.49966 0.00000 -0.00001 0.00001 0.00000 2.49966 R13 2.50122 -0.00001 0.00001 -0.00000 0.00001 2.50123 R14 2.55600 -0.00001 0.00003 -0.00003 -0.00001 2.55599 R15 2.19712 -0.00000 0.00001 -0.00001 -0.00000 2.19712 R16 2.94785 0.00000 0.00004 -0.00004 0.00000 2.94785 R17 2.92114 -0.00000 0.00000 -0.00001 -0.00001 2.92114 R18 2.89771 0.00000 -0.00003 0.00002 -0.00001 2.89769 R19 2.89046 0.00000 -0.00002 0.00001 -0.00002 2.89044 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00001 0.00001 0.00000 2.06801 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00001 0.00001 0.00000 2.05970 R24 2.63649 0.00000 -0.00002 0.00003 0.00001 2.63649 R25 2.63856 -0.00000 0.00002 -0.00004 -0.00001 2.63855 R26 2.06170 -0.00000 0.00000 -0.00001 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00001 0.00000 2.06546 R28 2.06552 -0.00000 0.00000 -0.00000 -0.00000 2.06552 R29 2.61655 -0.00000 0.00001 -0.00000 0.00000 2.61656 R30 2.62892 0.00000 -0.00001 0.00002 0.00001 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00001 0.00001 2.59451 R33 2.77723 0.00000 0.00001 -0.00000 0.00001 2.77723 R34 2.62015 0.00000 -0.00001 0.00000 -0.00000 2.62014 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00002 -0.00003 -0.00001 2.61853 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00001 -0.00000 -0.00001 2.04207 R40 2.65115 -0.00000 0.00003 -0.00002 0.00001 2.65116 R41 2.65007 0.00000 0.00000 -0.00002 -0.00001 2.65006 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61611 -0.00000 0.00000 -0.00001 -0.00000 2.61610 R44 2.05015 0.00000 -0.00001 0.00001 0.00000 2.05015 R45 2.61785 -0.00000 0.00000 0.00000 0.00001 2.61785 R46 2.04862 -0.00000 -0.00001 0.00000 -0.00001 2.04861 R47 2.65014 0.00000 -0.00000 -0.00001 -0.00001 2.65013 R48 2.04979 0.00000 -0.00001 0.00001 -0.00000 2.04979 R49 2.64787 -0.00000 -0.00000 -0.00001 -0.00001 2.64786 R50 2.05005 0.00000 -0.00001 0.00000 -0.00000 2.05005 R51 2.69913 0.00000 -0.00001 0.00001 0.00000 2.69913 A1 1.56374 0.00000 -0.00001 0.00001 0.00000 1.56374 A2 1.86930 -0.00000 -0.00000 -0.00002 -0.00002 1.86928 A3 2.09775 -0.00000 0.00005 -0.00002 0.00002 2.09777 A4 1.91097 0.00000 0.00000 -0.00001 -0.00000 1.91096 A5 2.27376 0.00000 -0.00005 0.00003 -0.00002 2.27374 A6 1.95564 0.00000 0.00001 -0.00002 -0.00001 1.95563 A7 1.79352 -0.00000 0.00001 -0.00000 0.00001 1.79353 A8 1.79146 0.00000 -0.00001 0.00002 0.00001 1.79147 A9 1.87368 -0.00000 -0.00002 -0.00001 -0.00003 1.87365 A10 1.90488 -0.00000 -0.00001 -0.00000 -0.00001 1.90487 A11 1.93170 0.00000 0.00004 -0.00002 0.00001 1.93172 A12 1.91959 0.00001 -0.00000 0.00004 0.00004 1.91963 A13 1.90863 -0.00000 -0.00000 0.00002 0.00002 1.90865 A14 1.92471 -0.00000 -0.00001 -0.00002 -0.00003 1.92468 A15 1.94175 -0.00001 0.00003 -0.00003 -0.00001 1.94175 A16 1.96970 0.00000 -0.00000 0.00001 0.00001 1.96971 A17 1.85526 0.00000 -0.00003 0.00004 0.00001 1.85527 A18 1.92036 0.00000 -0.00001 0.00003 0.00002 1.92038 A19 1.90044 0.00000 -0.00000 -0.00001 -0.00001 1.90042 A20 1.87278 -0.00000 0.00001 -0.00003 -0.00002 1.87276 A21 1.94430 -0.00000 -0.00002 0.00003 0.00001 1.94431 A22 1.89321 0.00000 -0.00000 -0.00001 -0.00001 1.89320 A23 1.87755 0.00000 -0.00002 -0.00001 -0.00002 1.87752 A24 1.89621 0.00000 0.00001 0.00002 0.00002 1.89624 A25 1.94586 -0.00000 0.00003 -0.00003 -0.00001 1.94585 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14684 -0.00000 0.00001 -0.00003 -0.00002 2.14682 A28 2.10647 0.00000 0.00001 0.00001 0.00001 2.10648 A29 2.02987 0.00000 -0.00002 0.00003 0.00001 2.02988 A30 1.92531 -0.00000 0.00005 -0.00003 0.00002 1.92532 A31 1.93065 -0.00000 0.00001 -0.00002 -0.00001 1.93064 A32 1.92004 0.00000 -0.00002 0.00002 0.00000 1.92004 A33 1.89953 0.00000 -0.00001 0.00000 -0.00001 1.89952 A34 1.89641 0.00000 -0.00003 0.00002 -0.00001 1.89640 A35 1.89116 0.00000 -0.00001 0.00001 0.00000 1.89116 A36 1.98258 0.00000 -0.00001 0.00002 0.00001 1.98259 A37 2.10889 0.00000 -0.00001 -0.00003 -0.00003 2.10886 A38 2.19142 -0.00000 0.00002 0.00001 0.00003 2.19145 A39 2.08243 0.00000 -0.00001 0.00001 0.00000 2.08243 A40 2.04281 0.00000 -0.00001 0.00002 0.00001 2.04282 A41 2.15795 -0.00000 0.00002 -0.00003 -0.00001 2.15794 A42 2.13397 -0.00000 0.00000 -0.00001 -0.00000 2.13396 A43 2.05656 -0.00000 0.00004 -0.00003 0.00002 2.05657 A44 2.09263 0.00000 -0.00004 0.00003 -0.00001 2.09262 A45 2.00047 0.00000 -0.00003 0.00003 -0.00001 2.00046 A46 2.07745 0.00000 0.00004 0.00003 0.00008 2.07753 A47 2.20527 -0.00000 -0.00001 -0.00006 -0.00007 2.20520 A48 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00001 -0.00001 2.11052 A50 2.12404 0.00000 -0.00000 0.00001 0.00001 2.12404 A51 2.06654 -0.00000 0.00001 -0.00001 -0.00000 2.06653 A52 2.12153 0.00000 -0.00001 0.00000 -0.00000 2.12152 A53 2.09512 -0.00000 0.00000 0.00001 0.00001 2.09513 A54 1.92683 -0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14387 0.00000 -0.00005 0.00005 0.00001 2.14388 A56 2.21245 -0.00000 0.00005 -0.00005 -0.00000 2.21245 A57 1.92232 -0.00000 0.00004 -0.00004 0.00001 1.92233 A58 2.10623 0.00000 -0.00009 0.00007 -0.00003 2.10620 A59 2.25463 -0.00000 0.00005 -0.00003 0.00002 2.25465 A60 2.06897 -0.00000 0.00001 -0.00002 -0.00001 2.06896 A61 2.08480 0.00000 -0.00001 0.00000 -0.00000 2.08480 A62 2.12942 0.00000 -0.00001 0.00002 0.00001 2.12943 A63 2.12516 -0.00000 0.00001 -0.00004 -0.00003 2.12512 A64 2.08550 0.00000 0.00003 0.00003 0.00006 2.08557 A65 2.07252 0.00000 -0.00004 0.00001 -0.00003 2.07249 A66 2.00195 0.00000 -0.00000 -0.00001 -0.00001 2.00194 A67 2.12298 -0.00000 0.00001 0.00000 0.00001 2.12298 A68 2.15824 -0.00000 -0.00000 0.00001 0.00000 2.15825 A69 2.10955 0.00000 0.00001 0.00000 0.00002 2.10956 A70 2.10204 -0.00000 0.00005 -0.00004 0.00001 2.10204 A71 2.07160 0.00000 -0.00006 0.00004 -0.00002 2.07158 A72 2.11039 -0.00000 0.00003 -0.00002 0.00001 2.11040 A73 2.07363 0.00000 0.00002 0.00002 0.00004 2.07367 A74 2.09917 0.00000 -0.00005 -0.00000 -0.00005 2.09912 A75 2.09103 0.00000 -0.00000 0.00001 0.00001 2.09103 A76 2.09884 -0.00000 -0.00001 0.00001 -0.00000 2.09884 A77 2.09332 -0.00000 0.00002 -0.00002 -0.00000 2.09331 A78 2.09016 0.00000 -0.00002 0.00003 0.00001 2.09018 A79 2.10003 -0.00000 0.00000 -0.00002 -0.00002 2.10002 A80 2.09299 -0.00000 0.00002 -0.00001 0.00001 2.09299 A81 2.09272 -0.00000 0.00001 -0.00003 -0.00002 2.09271 A82 2.09459 0.00000 -0.00001 0.00002 0.00002 2.09461 A83 2.09587 0.00000 -0.00000 0.00000 0.00000 2.09587 A84 3.14152 0.00000 0.00002 -0.00003 -0.00001 3.14151 A85 3.14161 -0.00000 0.00003 0.00000 0.00003 3.14164 D1 0.00695 0.00000 0.00011 0.00006 0.00016 0.00711 D2 3.12420 0.00000 0.00013 0.00010 0.00023 3.12443 D3 -0.00383 -0.00000 -0.00005 -0.00006 -0.00011 -0.00394 D4 3.14034 -0.00000 0.00053 -0.00005 0.00048 3.14082 D5 -2.81050 -0.00000 -0.00019 0.00001 -0.00018 -2.81069 D6 -0.73050 0.00000 -0.00021 0.00005 -0.00016 -0.73066 D7 1.39081 0.00000 -0.00020 0.00000 -0.00019 1.39062 D8 3.10511 0.00001 0.00008 0.00005 0.00013 3.10524 D9 -0.00000 0.00001 -0.00004 0.00008 0.00004 0.00004 D10 -0.98492 0.00000 0.00015 0.00002 0.00017 -0.98475 D11 1.10136 0.00000 0.00015 0.00006 0.00020 1.10156 D12 -3.12242 0.00000 0.00014 0.00005 0.00018 -3.12223 D13 2.11160 -0.00000 0.00030 -0.00002 0.00027 2.11187 D14 -2.08531 -0.00000 0.00029 0.00001 0.00031 -2.08501 D15 -0.02590 0.00000 0.00028 0.00000 0.00029 -0.02561 D16 -0.00523 -0.00000 0.00003 -0.00004 -0.00001 -0.00524 D17 -3.13943 -0.00000 -0.00001 -0.00001 -0.00002 -3.13945 D18 -3.10549 -0.00000 -0.00010 -0.00000 -0.00010 -3.10560 D19 0.04349 -0.00000 -0.00014 0.00003 -0.00012 0.04338 D20 -0.00798 -0.00000 -0.00013 -0.00003 -0.00016 -0.00814 D21 -3.12388 -0.00000 -0.00015 -0.00009 -0.00024 -3.12411 D22 0.00501 -0.00000 0.00009 -0.00001 0.00007 0.00509 D23 -3.13734 0.00000 -0.00026 -0.00001 -0.00027 -3.13761 D24 0.00528 -0.00001 0.00003 -0.00010 -0.00007 0.00521 D25 -3.14130 -0.00000 0.00001 -0.00001 0.00000 -3.14130 D26 0.00784 -0.00000 -0.00002 -0.00002 -0.00003 0.00781 D27 -3.14151 -0.00000 0.00003 -0.00005 -0.00002 -3.14153 D28 -0.00831 0.00001 -0.00001 0.00007 0.00006 -0.00824 D29 3.13839 -0.00000 0.00001 -0.00001 -0.00001 3.13839 D30 -0.92372 -0.00000 -0.00011 -0.00007 -0.00018 -0.92390 D31 1.24478 -0.00000 -0.00010 -0.00005 -0.00015 1.24463 D32 -2.99016 -0.00000 -0.00011 -0.00006 -0.00017 -2.99033 D33 -2.99425 -0.00000 -0.00009 -0.00008 -0.00017 -2.99442 D34 -0.82576 -0.00000 -0.00008 -0.00006 -0.00014 -0.82590 D35 1.22249 -0.00000 -0.00008 -0.00007 -0.00016 1.22233 D36 1.17289 -0.00000 -0.00008 -0.00010 -0.00017 1.17271 D37 -2.94180 0.00000 -0.00007 -0.00007 -0.00015 -2.94195 D38 -0.89356 0.00000 -0.00008 -0.00009 -0.00016 -0.89372 D39 1.16666 0.00000 0.00012 -0.00007 0.00005 1.16671 D40 -0.91783 0.00000 0.00012 -0.00009 0.00003 -0.91780 D41 -3.01885 -0.00000 0.00010 -0.00008 0.00002 -3.01882 D42 -3.06527 0.00000 0.00009 -0.00006 0.00003 -3.06524 D43 1.13342 -0.00000 0.00009 -0.00008 0.00001 1.13343 D44 -0.96759 -0.00000 0.00007 -0.00007 0.00000 -0.96759 D45 -0.95888 0.00000 0.00008 -0.00002 0.00006 -0.95882 D46 -3.04337 0.00000 0.00009 -0.00005 0.00004 -3.04333 D47 1.13879 0.00000 0.00007 -0.00003 0.00003 1.13883 D48 -3.09553 0.00000 0.00003 -0.00008 -0.00005 -3.09558 D49 0.05010 0.00000 0.00003 -0.00012 -0.00008 0.05002 D50 1.12700 0.00000 0.00003 -0.00006 -0.00003 1.12697 D51 -2.01056 0.00000 0.00004 -0.00010 -0.00006 -2.01062 D52 -0.98594 -0.00000 0.00004 -0.00011 -0.00008 -0.98602 D53 2.15968 -0.00000 0.00004 -0.00015 -0.00011 2.15957 D54 1.12684 0.00000 -0.00006 0.00009 0.00002 1.12686 D55 -0.97574 0.00000 -0.00009 0.00012 0.00003 -0.97571 D56 -3.06448 0.00000 -0.00007 0.00010 0.00003 -3.06445 D57 -1.06930 -0.00000 -0.00007 0.00008 0.00001 -1.06929 D58 3.11131 0.00000 -0.00010 0.00011 0.00001 3.11131 D59 1.02257 0.00000 -0.00009 0.00010 0.00001 1.02258 D60 -3.11729 -0.00000 -0.00008 0.00011 0.00002 -3.11726 D61 1.06332 0.00000 -0.00011 0.00014 0.00003 1.06335 D62 -1.02542 0.00000 -0.00010 0.00012 0.00003 -1.02539 D63 1.91907 0.00000 -0.00096 -0.00007 -0.00103 1.91804 D64 -1.24994 0.00000 -0.00094 -0.00001 -0.00095 -1.25090 D65 -2.18392 -0.00000 -0.00094 -0.00008 -0.00102 -2.18494 D66 0.93025 -0.00000 -0.00091 -0.00003 -0.00094 0.92930 D67 -0.11882 -0.00000 -0.00094 -0.00010 -0.00104 -0.11985 D68 2.99535 -0.00000 -0.00091 -0.00004 -0.00096 2.99440 D69 -0.00172 -0.00000 0.00002 -0.00006 -0.00005 -0.00177 D70 3.14079 -0.00000 0.00002 -0.00006 -0.00004 3.14075 D71 3.13600 0.00000 0.00001 -0.00003 -0.00002 3.13598 D72 -0.00468 -0.00000 0.00001 -0.00002 -0.00001 -0.00468 D73 -3.14153 0.00000 -0.00001 0.00005 0.00004 -3.14149 D74 0.00838 0.00000 -0.00001 0.00005 0.00004 0.00842 D75 0.00384 0.00000 -0.00000 0.00001 0.00001 0.00385 D76 -3.12944 0.00000 0.00000 0.00002 0.00002 -3.12943 D77 -3.13860 -0.00000 -0.00001 0.00002 0.00001 -3.13859 D78 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D79 0.00209 0.00000 -0.00001 0.00001 -0.00000 0.00209 D80 -3.13947 0.00000 -0.00000 -0.00001 -0.00001 -3.13948 D81 -0.00055 0.00000 -0.00001 0.00001 -0.00000 -0.00056 D82 -3.14085 -0.00000 0.00000 -0.00001 -0.00001 -3.14086 D83 3.13256 0.00000 -0.00001 0.00000 -0.00001 3.13255 D84 -0.00774 -0.00000 0.00000 -0.00001 -0.00001 -0.00775 D85 0.00030 0.00000 -0.00001 0.00005 0.00005 0.00035 D86 3.13903 0.00000 -0.00066 0.00005 -0.00061 3.13842 D87 -3.14047 0.00000 0.00037 0.00005 0.00042 -3.14005 D88 -0.00173 -0.00000 -0.00028 0.00004 -0.00024 -0.00197 D89 -3.11521 -0.00000 -0.00518 0.00000 -0.00518 -3.12039 D90 0.02665 -0.00000 -0.00521 -0.00000 -0.00521 0.02144 D91 0.02552 -0.00000 -0.00557 0.00001 -0.00556 0.01996 D92 -3.11580 -0.00000 -0.00561 0.00001 -0.00560 -3.12140 D93 -3.14148 0.00000 -0.00000 0.00001 0.00001 -3.14147 D94 0.00154 0.00000 -0.00000 0.00001 0.00001 0.00155 D95 0.00008 0.00000 -0.00001 0.00003 0.00001 0.00010 D96 -3.14008 0.00000 -0.00001 0.00003 0.00001 -3.14006 D97 3.14076 -0.00000 0.00001 -0.00002 -0.00001 3.14075 D98 -0.00228 -0.00000 0.00001 -0.00002 -0.00001 -0.00228 D99 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14088 0.00000 -0.00034 0.00000 -0.00034 -3.14121 D102 0.00254 -0.00000 -0.00074 -0.00000 -0.00074 0.00180 D103 0.00044 -0.00000 -0.00031 0.00001 -0.00030 0.00014 D104 -3.13932 -0.00000 -0.00071 0.00000 -0.00071 -3.14003 D105 3.14117 0.00000 0.00029 0.00001 0.00030 3.14147 D106 0.00064 -0.00000 0.00022 -0.00002 0.00020 0.00084 D107 -0.00016 0.00000 0.00026 0.00001 0.00026 0.00011 D108 -3.14069 -0.00000 0.00019 -0.00002 0.00017 -3.14052 D109 -0.00044 -0.00000 0.00015 -0.00002 0.00013 -0.00032 D110 -3.14111 -0.00000 -0.00004 -0.00001 -0.00005 -3.14116 D111 3.13935 0.00000 0.00054 -0.00001 0.00053 3.13988 D112 -0.00131 0.00000 0.00035 -0.00001 0.00035 -0.00097 D113 -0.00012 -0.00000 -0.00004 -0.00001 -0.00006 -0.00018 D114 -3.14132 -0.00000 -0.00012 -0.00002 -0.00014 -3.14146 D115 3.14039 0.00000 0.00003 0.00002 0.00004 3.14043 D116 -0.00081 0.00000 -0.00005 0.00001 -0.00004 -0.00085 D117 0.00015 0.00000 0.00007 0.00001 0.00009 0.00024 D118 -3.14126 0.00000 -0.00001 0.00002 0.00001 -3.14126 D119 3.14082 0.00000 0.00026 0.00001 0.00027 3.14109 D120 -0.00060 0.00000 0.00018 0.00001 0.00019 -0.00041 D121 0.00013 -0.00000 -0.00012 0.00000 -0.00012 0.00001 D122 3.14155 -0.00000 -0.00004 0.00000 -0.00004 3.14150 D123 3.14133 0.00000 -0.00005 0.00001 -0.00004 3.14129 D124 -0.00044 0.00000 0.00003 0.00001 0.00004 -0.00040 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.024768 0.000006 NO RMS Displacement 0.003671 0.000004 NO Predicted change in Energy=-1.484659D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750616 -1.702016 2.560758 2 9 0 -3.564112 -1.136316 1.728125 3 9 0 -6.998883 -1.092678 -1.443617 4 8 0 -0.864944 0.296911 -1.249911 5 7 0 -2.135769 2.031883 0.742867 6 7 0 1.551014 -1.019855 0.226721 7 7 0 -1.833937 2.740225 -0.365485 8 7 0 -3.515652 3.729678 0.760295 9 7 0 8.659907 0.910837 -1.677734 10 6 0 -1.554978 -0.206832 -0.135240 11 6 0 -0.884085 -1.560071 0.254688 12 6 0 -1.434104 0.798667 1.032603 13 6 0 -3.030002 -0.450450 -0.476193 14 6 0 -0.801581 -2.504250 -0.945838 15 6 0 0.479732 -1.381829 0.864839 16 6 0 -3.962291 -0.898993 0.459837 17 6 0 -3.507998 -0.231844 -1.769742 18 6 0 2.650955 -0.965662 1.052589 19 6 0 -5.296981 -1.122355 0.166766 20 6 0 -4.839126 -0.442100 -2.115062 21 6 0 -3.139933 2.632281 1.397832 22 6 0 2.402119 -1.304745 2.359537 23 6 0 -5.712531 -0.884350 -1.134428 24 6 0 3.947833 -0.566675 0.487978 25 6 0 -2.691327 3.746069 -0.311932 26 6 0 5.110392 -0.516402 1.271655 27 6 0 4.034237 -0.225254 -0.869429 28 6 0 6.322564 -0.137466 0.720692 29 6 0 5.241548 0.155199 -1.432219 30 6 0 6.395145 0.201278 -0.638235 31 6 0 7.643601 0.592462 -1.211316 32 1 0 -1.525343 -2.012219 1.017534 33 1 0 -0.376931 1.029709 1.186842 34 1 0 -1.850191 0.392016 1.954281 35 1 0 -0.146703 -2.086488 -1.711933 36 1 0 -1.792581 -2.664816 -1.378014 37 1 0 -0.401285 -3.472218 -0.633579 38 1 0 -1.066845 1.250749 -1.305673 39 1 0 -2.801955 0.105978 -2.519936 40 1 0 -5.983939 -1.469461 0.929292 41 1 0 -5.197747 -0.269274 -3.123446 42 1 0 -3.552432 2.246055 2.319612 43 1 0 3.084727 -1.344831 3.196300 44 1 0 -2.712891 4.514228 -1.072878 45 1 0 5.075238 -0.776223 2.324391 46 1 0 3.136373 -0.262751 -1.475775 47 1 0 7.215340 -0.102442 1.335755 48 1 0 5.297332 0.417459 -2.483399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430595 0.000000 3 F 8.744200 4.675415 0.000000 4 O 4.596405 4.267124 6.292351 0.000000 5 N 5.057464 3.612255 6.180087 2.931943 0.000000 6 N 2.560021 5.332194 8.711835 3.122686 4.813718 7 N 5.914078 4.733316 6.521517 2.773255 1.349555 8 N 7.137647 4.961546 6.343914 4.780280 2.187896 9 N 9.346052 12.853690 15.788178 9.554199 11.120372 10 C 3.849642 2.893560 5.668569 1.404420 2.473911 11 C 2.830256 3.087576 6.363447 2.390097 3.834992 12 C 3.655362 2.960548 6.377744 2.405322 1.448137 13 C 5.008249 2.369536 4.135261 2.417574 2.906499 14 C 3.917794 4.080796 6.375490 2.818329 5.020786 15 C 1.747008 4.142247 7.832129 3.016370 4.302226 16 C 5.222088 1.350342 3.589086 3.734566 3.465014 17 C 6.249034 3.613349 3.610217 2.745094 3.649751 18 C 2.535366 6.254001 9.968277 4.388296 5.656318 19 C 6.529979 2.332567 2.343221 4.864590 4.502707 20 C 7.395667 4.108245 2.353432 4.133853 4.647203 21 C 5.939267 3.806750 6.069650 4.200008 1.340821 22 C 1.710490 6.001913 10.143361 5.125145 5.859960 23 C 7.489676 3.587952 1.339290 4.990773 4.982156 24 C 3.975879 7.634905 11.128267 5.189303 6.620248 25 C 7.055561 5.362953 6.576414 4.013997 2.087985 26 C 4.698416 8.708598 12.423338 6.536391 7.699365 27 C 4.972844 8.081598 11.082051 4.941599 6.764846 28 C 6.072912 9.987942 13.529878 7.465402 8.732122 29 C 6.289800 9.444333 12.303880 6.110856 7.916928 30 C 6.761419 10.323547 13.480465 7.286438 8.833745 31 C 8.185744 11.715025 14.740962 8.513763 10.076052 32 H 2.767265 2.329962 6.071446 3.302956 4.099125 33 H 3.259038 3.891372 7.434655 2.590930 2.072433 34 H 3.393668 2.307481 6.345002 3.353596 2.058699 35 H 4.382795 4.941205 6.929070 2.531783 5.190704 36 H 4.786310 3.888796 5.438888 3.106244 5.164775 37 H 3.829397 4.586671 7.060217 3.847229 5.932804 38 H 5.193387 4.597646 6.379636 0.976566 2.439116 39 H 6.457790 4.491124 4.495492 2.324097 3.846921 40 H 6.933253 2.569958 2.608213 5.837218 5.206014 41 H 8.351404 5.192135 2.596903 4.754354 5.442372 42 H 5.844796 3.433720 6.098120 4.874757 2.130476 43 H 2.445316 6.812200 11.102774 6.169603 6.683944 44 H 7.990049 6.363870 7.067147 4.607821 3.129223 45 H 4.428918 8.667385 12.652368 7.015199 7.898436 46 H 4.904785 7.478274 10.169229 4.046576 6.163051 47 H 6.771405 10.836025 14.517217 8.493300 9.609896 48 H 7.113953 9.933596 12.432158 6.285671 8.262333 6 7 8 9 10 6 N 0.000000 7 N 5.093801 0.000000 8 N 6.965190 2.252680 0.000000 9 N 7.608605 10.732633 12.733189 0.000000 10 C 3.230977 2.969171 4.488021 10.390974 0.000000 11 C 2.494458 4.447401 5.929774 10.046263 1.559935 12 C 3.587116 2.425730 3.605249 10.452156 1.545799 13 C 4.669477 3.409286 4.386140 11.830079 1.533393 14 C 3.018779 5.376532 7.009917 10.085546 2.550061 15 C 1.298409 4.884475 6.488569 8.867709 2.553589 16 C 5.519555 4.295923 4.659866 12.929214 2.574560 17 C 5.495492 3.688850 4.700511 12.221787 2.546863 18 C 1.376541 5.988221 7.756204 6.861735 4.435835 19 C 6.849024 5.214930 5.202656 14.224302 3.864192 20 C 6.830200 4.713743 5.236697 13.573709 3.841963 21 C 6.059256 2.196944 1.323593 12.314978 3.594850 22 C 2.313967 6.460007 7.932402 7.769702 4.804991 23 C 7.391223 5.363983 5.450276 14.494304 4.329279 24 C 2.453236 6.715121 8.616056 5.392308 5.549668 25 C 6.403252 1.322765 1.352572 11.779409 4.116787 26 C 3.743597 7.842802 9.628049 4.830627 6.819262 27 C 2.828309 6.594201 8.677460 4.831240 5.637260 28 C 4.877531 8.717190 10.571039 3.509211 7.924209 29 C 4.213416 7.608073 9.709407 3.509479 6.928635 30 C 5.070002 8.616173 10.612700 2.590980 7.976466 31 C 6.464296 9.754590 11.758329 1.162663 9.295733 32 H 3.327784 4.959204 6.082507 10.933803 2.142240 33 H 2.973133 2.731017 4.162132 9.480736 2.159798 34 H 4.067683 3.300859 3.916548 11.132065 2.193597 35 H 2.788966 5.287423 7.161670 9.302769 2.828835 36 H 4.057179 5.499218 6.959231 11.051227 2.764531 37 H 3.250488 6.381129 7.969283 10.119616 3.498870 38 H 3.789071 1.921177 4.050922 9.739798 1.932027 39 H 5.268773 3.538075 4.939684 11.520910 2.709165 40 H 7.580981 6.051481 5.757781 15.063354 4.726855 41 H 7.571841 5.289486 5.822758 13.982751 4.712011 42 H 6.410267 3.226016 2.152663 12.919087 4.004095 43 H 3.358017 7.318965 8.674662 7.741245 5.824179 44 H 7.106048 2.102391 2.149528 11.945326 4.950589 45 H 4.108495 8.205945 9.826135 5.631432 7.094628 46 H 2.446439 5.912241 8.073967 5.650444 4.879440 47 H 5.844330 9.636617 11.409228 3.492080 8.893436 48 H 4.842057 7.793317 9.957963 3.492768 7.270333 11 12 13 14 15 11 C 0.000000 12 C 2.543878 0.000000 13 C 2.523966 2.526588 0.000000 14 C 1.529558 3.901741 3.066680 0.000000 15 C 1.504676 2.906110 3.870925 2.485989 0.000000 16 C 3.155070 3.098683 1.395172 3.813511 4.486505 17 C 3.570354 3.635399 1.396259 3.628683 4.915839 18 C 3.672393 4.449828 5.905581 4.275625 2.218706 19 C 4.435423 4.400206 2.450316 4.832819 5.824520 20 C 4.744252 4.800153 2.441084 4.682020 6.168723 21 C 4.896064 2.530886 3.609332 6.111025 5.431310 22 C 3.910845 4.571838 6.187012 4.756891 2.436316 23 C 5.069530 5.082668 2.795981 5.174657 6.526000 24 C 4.938491 5.579070 7.045091 5.326065 3.582489 25 C 5.634030 3.474991 4.213365 6.560447 6.142943 26 C 6.169053 6.679594 8.326183 6.619685 4.728369 27 C 5.218742 5.879532 7.078758 5.346475 4.120663 28 C 7.360485 7.819177 9.434033 7.689761 5.975609 29 C 6.581123 7.145189 8.348613 6.620320 5.505799 30 C 7.542337 8.027809 9.449042 7.694632 6.305361 31 C 8.916500 9.353203 10.749598 8.998955 7.715521 32 H 1.094342 2.812407 2.633314 2.149595 2.107376 33 H 2.798763 1.093062 3.463429 4.149401 2.579356 34 H 2.762720 1.089947 2.830001 4.230678 3.124412 35 H 2.165282 4.184974 3.537950 1.091005 2.743852 36 H 2.170610 4.235009 2.692195 1.092995 3.440909 37 H 2.162966 4.699291 4.008242 1.093025 2.718671 38 H 3.220067 2.409728 2.726921 3.781516 3.746130 39 H 3.761979 3.869285 2.130376 3.645898 4.943656 40 H 5.145077 5.084887 3.426298 5.607472 6.464586 41 H 5.628999 5.707736 3.426353 5.391046 7.026946 42 H 5.086313 2.870303 3.919260 6.387155 5.615715 43 H 4.944782 5.449404 7.188673 5.796978 3.496152 44 H 6.481054 4.457997 5.010450 7.275182 6.979332 45 H 6.357013 6.820596 8.581626 6.943880 4.859602 46 H 4.565263 5.320510 6.249686 4.562087 3.713294 47 H 8.300245 8.701539 10.410153 8.674409 6.872191 48 H 7.043980 7.603935 8.609682 6.935216 6.136563 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640092 6.814451 0.000000 19 C 1.384622 2.782721 7.998682 0.000000 20 C 2.758205 1.391170 8.149199 2.424689 0.000000 21 C 3.745130 4.286281 6.826329 4.501741 4.967846 22 C 6.654262 7.289139 1.372956 8.007349 8.555806 23 C 2.367538 2.385237 8.645089 1.386519 1.385664 24 C 7.917152 7.797361 1.469649 9.267068 9.165260 25 C 4.877250 4.314621 7.252745 5.542575 5.040345 26 C 9.116962 9.143725 2.509712 10.483385 10.510389 27 C 8.134208 7.595783 2.481094 9.431337 8.962990 28 C 10.316308 10.141554 3.778462 11.674359 11.520313 29 C 9.455255 8.764604 3.760555 10.735431 10.121414 30 C 10.473435 9.976981 4.270784 11.794314 11.349176 31 C 11.820064 11.195958 5.699081 13.126247 12.558086 32 H 2.736607 3.856108 4.305575 3.967482 4.822820 33 H 4.135606 4.487370 3.628722 5.466153 5.742820 34 H 2.891545 4.123818 4.787135 4.167599 5.117522 35 H 4.548125 3.839446 4.089710 5.566365 4.988522 36 H 3.347159 3.002576 5.342281 4.128723 3.842544 37 H 4.527450 4.630610 4.294433 5.489102 5.574121 38 H 4.015224 2.893557 4.929088 5.068900 4.213188 39 H 3.351924 1.084164 6.606480 3.866824 2.148110 40 H 2.152414 3.866105 8.650458 1.083439 3.410889 41 H 3.842241 2.165449 8.917755 3.400454 1.084120 42 H 3.676694 4.781713 7.099471 4.361696 5.343042 43 H 7.572811 8.328525 2.219780 8.915189 9.581906 44 H 5.763087 4.862408 7.957239 6.323393 5.492923 45 H 9.228681 9.525241 2.744178 10.599909 10.868072 46 H 7.385285 6.650943 2.668771 8.634716 8.003089 47 H 11.240158 11.164714 4.653917 12.608129 12.543271 48 H 9.804912 8.858032 4.628125 11.028774 10.179503 21 22 23 24 25 21 C 0.000000 22 C 6.865813 0.000000 23 C 5.039573 8.844889 0.000000 24 C 7.829277 2.537067 9.800804 0.000000 25 C 2.089273 7.654453 5.589718 7.957265 0.000000 26 C 8.831647 3.023196 11.093254 1.402932 9.030129 27 C 8.048273 3.775623 9.772621 1.402352 7.830417 28 C 9.882756 4.406613 12.200116 2.424401 9.869062 29 C 9.186639 4.956935 11.007325 2.425275 8.779516 30 C 10.048535 5.215266 12.166372 2.801329 9.758893 31 C 11.280652 6.619933 13.437751 4.229645 10.842733 32 H 4.931826 4.210279 4.841030 5.685568 6.023693 33 H 3.201083 3.814185 6.125402 4.662664 3.870577 34 H 2.644212 4.596235 5.107534 6.056915 4.134356 35 H 6.395064 4.866671 5.723381 4.890263 6.515661 36 H 6.130246 5.780535 4.312239 6.390343 6.560772 37 H 6.992262 4.638508 5.929354 5.349290 7.579671 38 H 3.676311 5.656679 5.115699 5.627362 3.138962 39 H 4.673899 7.271985 3.372216 7.420219 4.258847 40 H 5.013201 8.508743 2.162165 9.982479 6.291556 41 H 5.752875 9.428322 2.144648 9.837300 5.505428 42 H 1.081206 6.932997 5.137691 8.217074 3.149058 43 H 7.602519 1.080617 9.816262 2.947114 8.460954 44 H 3.135043 8.473797 6.176267 8.521566 1.081468 45 H 8.942340 2.725094 11.329214 2.165032 9.365941 46 H 7.485375 4.041596 8.877275 2.146430 7.168491 47 H 10.710473 5.065645 13.184955 3.407468 10.754904 48 H 9.547608 5.899345 11.168326 3.408629 8.922644 26 27 28 29 30 26 C 0.000000 27 C 2.413942 0.000000 28 C 1.384382 2.787944 0.000000 29 C 2.789119 1.385307 2.426783 0.000000 30 C 2.411086 2.410242 1.402391 1.401185 0.000000 31 C 3.716433 3.716591 2.451651 2.451500 1.428317 32 H 6.806983 6.137003 8.074185 7.515970 8.388997 33 H 5.701611 5.026091 6.816364 6.260316 7.062451 34 H 7.052724 6.555979 8.282272 7.862394 8.645409 35 H 6.245320 4.653415 7.181071 5.842658 7.013022 36 H 7.699835 6.337344 8.754864 7.578548 8.706356 37 H 6.537992 5.502023 7.626583 6.755557 7.725675 38 H 6.922694 5.328220 7.786954 6.404066 7.564929 39 H 8.795950 7.040412 9.685958 8.116864 9.388105 40 H 11.140454 10.254136 12.380135 11.585673 12.589291 41 H 11.208734 9.503266 12.145466 10.583918 11.865616 42 H 9.152808 8.592724 10.283640 9.786828 10.577536 43 H 2.914424 4.322635 4.250876 5.322138 5.296506 44 H 9.592071 8.247898 10.319622 9.077630 10.086960 45 H 1.084895 3.404077 2.129714 3.873929 3.387450 46 H 3.392559 1.084076 3.871947 2.146705 3.396526 47 H 2.146224 3.872639 1.084702 3.409386 2.159074 48 H 3.873948 2.147880 3.409581 1.084837 2.157906 31 32 33 34 35 31 C 0.000000 32 H 9.788854 0.000000 33 H 8.382796 3.255894 0.000000 34 H 10.009659 2.600648 1.779357 0.000000 35 H 8.253256 3.058783 4.262229 4.741939 0.000000 36 H 9.983946 2.497189 4.715090 4.522360 1.776198 37 H 9.031920 2.474121 4.856117 4.871207 1.774234 38 H 8.735794 4.031684 2.595664 3.460976 3.485522 39 H 10.538443 4.316271 4.524845 4.583262 3.536967 40 H 13.947888 4.492378 6.144162 4.647964 6.436624 41 H 13.011497 5.802769 6.595924 6.117741 5.550467 42 H 11.855504 4.892586 3.584197 2.543335 6.828124 43 H 6.630498 5.142487 4.653970 5.377050 5.923086 44 H 11.075032 6.955186 4.764967 5.186576 7.110778 45 H 4.579412 6.841289 5.855045 7.033018 6.728847 46 H 4.595261 5.568557 4.593831 6.087679 3.763028 47 H 2.674672 8.952545 7.677664 9.100051 8.211244 48 H 2.674658 8.044176 6.785483 8.413129 6.041724 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982911 4.816751 0.000000 39 H 3.162297 4.703726 2.407393 0.000000 40 H 4.931534 6.133484 6.047515 4.950173 0.000000 41 H 4.514456 6.282064 4.762261 2.498972 4.299213 42 H 6.394230 7.165871 4.506825 5.344565 4.652986 43 H 6.815779 5.598753 6.651341 8.332660 9.348560 44 H 7.244222 8.325852 3.662507 4.640536 7.107248 45 H 8.027548 6.783088 7.416951 9.289561 11.168361 46 H 5.483983 4.850258 4.470644 6.040693 9.508975 47 H 9.750536 8.558425 8.797889 10.735734 13.276104 48 H 7.809556 7.143225 6.525653 8.105356 11.936248 41 42 43 44 45 41 H 0.000000 42 H 6.217784 0.000000 43 H 10.473557 7.597034 0.000000 44 H 5.767255 4.166345 9.282608 0.000000 45 H 11.639165 9.141711 2.246257 10.009259 0.000000 46 H 8.495436 8.089449 4.796024 7.562787 4.296989 47 H 13.190794 11.064733 4.697565 11.210929 2.451820 48 H 10.536980 10.233816 6.345098 9.106962 4.958735 46 47 48 46 H 0.000000 47 H 4.956649 0.000000 48 H 2.479463 4.305228 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760415 0.0623250 0.0596353 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3925963006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000014 -0.000182 0.000008 Rot= 1.000000 -0.000069 -0.000010 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3322 2994. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3321. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 765. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091623 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004782 0.000003671 -0.000000745 2 9 0.000000244 -0.000002748 0.000002068 3 9 0.000004895 0.000001735 0.000001396 4 8 0.000000398 -0.000001240 0.000002485 5 7 0.000004204 0.000000584 0.000004559 6 7 -0.000002870 0.000000478 0.000002579 7 7 0.000000659 -0.000010309 -0.000009750 8 7 -0.000000099 -0.000007078 0.000007006 9 7 -0.000002518 0.000002455 -0.000000072 10 6 0.000002467 0.000005900 -0.000001259 11 6 0.000003002 -0.000006809 0.000000126 12 6 0.000001563 0.000006106 -0.000000277 13 6 -0.000003657 -0.000001281 -0.000003901 14 6 -0.000001275 -0.000001284 -0.000008037 15 6 0.000003454 -0.000005062 -0.000002471 16 6 -0.000005030 -0.000002298 -0.000001432 17 6 -0.000003425 0.000002076 -0.000002724 18 6 -0.000004565 0.000000376 -0.000000347 19 6 0.000006105 0.000000040 0.000003968 20 6 0.000000734 0.000001480 0.000002679 21 6 -0.000008034 0.000005551 -0.000000759 22 6 0.000005289 -0.000005815 -0.000002288 23 6 -0.000006916 0.000001595 -0.000006497 24 6 0.000004735 0.000000161 0.000002326 25 6 0.000002416 0.000001459 0.000019518 26 6 0.000003191 -0.000000550 -0.000001696 27 6 -0.000000094 0.000003738 -0.000010163 28 6 -0.000004541 -0.000002635 0.000004203 29 6 -0.000001907 0.000000465 0.000003183 30 6 0.000000727 0.000003152 -0.000006380 31 6 0.000001199 0.000000934 0.000001527 32 1 0.000002395 -0.000000602 -0.000002451 33 1 0.000000212 -0.000000879 0.000001223 34 1 -0.000000189 -0.000002433 -0.000000086 35 1 -0.000000224 0.000002647 -0.000000980 36 1 0.000000230 0.000002243 -0.000002104 37 1 -0.000000859 0.000001604 -0.000003455 38 1 0.000001042 0.000003374 0.000003626 39 1 0.000001548 0.000002484 0.000002629 40 1 -0.000000696 -0.000001816 -0.000000686 41 1 -0.000001700 0.000003100 -0.000000174 42 1 -0.000000996 -0.000001901 0.000002626 43 1 0.000002851 -0.000004140 -0.000001938 44 1 -0.000000043 -0.000000387 0.000005706 45 1 -0.000000322 -0.000002936 -0.000001144 46 1 0.000000697 0.000002202 0.000000639 47 1 0.000001056 -0.000000951 -0.000000457 48 1 -0.000000572 0.000003544 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019518 RMS 0.000003735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010762 RMS 0.000002065 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.55D-08 DEPred=-1.48D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00002 0.00062 0.00219 0.00326 0.00426 Eigenvalues --- 0.00541 0.00966 0.01006 0.01384 0.01506 Eigenvalues --- 0.01748 0.01806 0.01878 0.02063 0.02073 Eigenvalues --- 0.02130 0.02140 0.02158 0.02172 0.02184 Eigenvalues --- 0.02186 0.02203 0.02213 0.02215 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02287 0.02428 Eigenvalues --- 0.02476 0.02520 0.02891 0.03880 0.04188 Eigenvalues --- 0.04465 0.04851 0.04948 0.05249 0.05604 Eigenvalues --- 0.05672 0.05702 0.05921 0.06068 0.06700 Eigenvalues --- 0.06844 0.08134 0.09083 0.09378 0.12423 Eigenvalues --- 0.14251 0.15127 0.15694 0.15979 0.15999 Eigenvalues --- 0.16001 0.16003 0.16006 0.16012 0.16022 Eigenvalues --- 0.16065 0.16091 0.16261 0.16606 0.17104 Eigenvalues --- 0.17851 0.18780 0.19703 0.20606 0.22059 Eigenvalues --- 0.22463 0.22900 0.23443 0.23554 0.24054 Eigenvalues --- 0.24358 0.24494 0.24794 0.24969 0.25008 Eigenvalues --- 0.25091 0.25347 0.25931 0.26263 0.26425 Eigenvalues --- 0.27407 0.28320 0.29088 0.29681 0.30926 Eigenvalues --- 0.32040 0.33310 0.33963 0.34436 0.34474 Eigenvalues --- 0.34505 0.34693 0.34787 0.35011 0.35191 Eigenvalues --- 0.35405 0.35424 0.35471 0.35494 0.35520 Eigenvalues --- 0.35587 0.35689 0.35859 0.36167 0.36573 Eigenvalues --- 0.37020 0.40898 0.41453 0.42321 0.42834 Eigenvalues --- 0.42920 0.43848 0.44052 0.46048 0.46520 Eigenvalues --- 0.46940 0.47156 0.47451 0.47654 0.47850 Eigenvalues --- 0.48185 0.48612 0.49670 0.51925 0.52671 Eigenvalues --- 0.53344 0.55550 0.56519 0.57792 0.61735 Eigenvalues --- 0.64485 0.65594 1.26815 Eigenvalue 1 is 2.14D-05 Eigenvector: D5 D7 D91 D6 D92 1 0.31875 0.31848 -0.31771 0.31494 -0.30905 D89 D90 D15 D13 D14 1 -0.29563 -0.28697 -0.15831 -0.15788 -0.15728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.29763794D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.12956 0.74324 0.14870 0.26437 0.10950 RFO-DIIS coefs: 0.20336 -0.33962 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026700 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00011 -0.00011 -0.00001 3.30136 R2 3.23236 0.00000 -0.00004 0.00005 0.00001 3.23237 R3 2.55178 0.00000 0.00002 -0.00002 -0.00000 2.55178 R4 2.53089 -0.00001 -0.00004 0.00003 -0.00000 2.53089 R5 2.65397 -0.00000 -0.00005 0.00005 0.00000 2.65397 R6 1.84544 0.00000 -0.00002 0.00002 0.00000 1.84544 R7 2.55029 -0.00000 -0.00003 0.00003 0.00000 2.55029 R8 2.73658 -0.00001 -0.00001 0.00001 -0.00000 2.73658 R9 2.53378 0.00001 0.00003 -0.00003 0.00000 2.53379 R10 2.45364 -0.00000 -0.00001 0.00001 0.00000 2.45364 R11 2.60129 -0.00000 0.00004 -0.00005 -0.00001 2.60128 R12 2.49966 0.00000 -0.00001 0.00002 0.00000 2.49967 R13 2.50123 -0.00001 0.00000 -0.00001 -0.00000 2.50122 R14 2.55599 -0.00000 0.00005 -0.00005 -0.00001 2.55598 R15 2.19712 -0.00000 0.00002 -0.00002 -0.00000 2.19711 R16 2.94785 0.00000 0.00006 -0.00006 -0.00000 2.94785 R17 2.92114 -0.00000 0.00001 -0.00002 -0.00000 2.92113 R18 2.89769 0.00001 -0.00002 0.00002 -0.00000 2.89769 R19 2.89044 0.00000 -0.00001 0.00001 -0.00000 2.89044 R20 2.84342 0.00000 -0.00000 0.00001 0.00000 2.84343 R21 2.06801 -0.00000 -0.00001 0.00002 0.00000 2.06801 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00002 0.00002 0.00000 2.05970 R24 2.63649 0.00000 -0.00004 0.00004 0.00000 2.63649 R25 2.63855 0.00000 0.00005 -0.00006 -0.00001 2.63854 R26 2.06170 -0.00000 0.00001 -0.00001 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00001 0.00001 0.00000 2.06546 R28 2.06552 -0.00000 -0.00000 0.00000 -0.00000 2.06552 R29 2.61656 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00003 0.00003 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00001 0.00001 0.00000 2.59451 R33 2.77723 0.00000 0.00000 -0.00000 -0.00000 2.77723 R34 2.62014 0.00000 0.00000 0.00000 0.00000 2.62014 R35 2.04740 0.00000 0.00000 -0.00000 -0.00000 2.04740 R36 2.61853 -0.00000 0.00004 -0.00004 -0.00000 2.61852 R37 2.04869 0.00000 0.00001 -0.00001 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00001 0.00001 0.00000 2.04318 R39 2.04207 0.00000 0.00001 -0.00001 0.00000 2.04207 R40 2.65116 -0.00000 0.00002 -0.00003 -0.00001 2.65115 R41 2.65006 0.00001 0.00002 -0.00003 -0.00001 2.65005 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61610 -0.00000 0.00001 -0.00001 0.00000 2.61610 R44 2.05015 0.00000 -0.00002 0.00002 0.00000 2.05016 R45 2.61785 -0.00000 -0.00001 0.00001 0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 0.00000 2.04861 R47 2.65013 0.00000 0.00001 -0.00001 -0.00000 2.65013 R48 2.04979 0.00000 -0.00001 0.00001 0.00000 2.04979 R49 2.64786 0.00000 0.00001 -0.00002 -0.00000 2.64785 R50 2.05005 0.00000 -0.00001 0.00001 0.00000 2.05005 R51 2.69913 -0.00000 -0.00002 0.00002 0.00000 2.69913 A1 1.56374 -0.00000 -0.00002 0.00002 0.00000 1.56374 A2 1.86928 -0.00000 0.00001 -0.00002 -0.00001 1.86928 A3 2.09777 -0.00001 0.00004 -0.00004 0.00000 2.09778 A4 1.91096 0.00000 0.00001 -0.00001 -0.00000 1.91096 A5 2.27374 0.00000 -0.00005 0.00005 -0.00000 2.27374 A6 1.95563 0.00000 0.00003 -0.00003 -0.00000 1.95563 A7 1.79353 -0.00001 0.00000 -0.00000 -0.00000 1.79353 A8 1.79147 -0.00000 -0.00002 0.00003 0.00000 1.79147 A9 1.87365 -0.00000 0.00001 -0.00001 -0.00000 1.87364 A10 1.90487 -0.00000 -0.00001 0.00000 -0.00001 1.90486 A11 1.93172 0.00000 0.00003 -0.00003 0.00001 1.93172 A12 1.91963 0.00000 -0.00006 0.00006 0.00001 1.91964 A13 1.90865 -0.00000 -0.00003 0.00002 -0.00000 1.90865 A14 1.92468 -0.00000 0.00004 -0.00004 -0.00000 1.92468 A15 1.94175 -0.00000 0.00005 -0.00006 -0.00001 1.94174 A16 1.96971 -0.00000 -0.00002 0.00001 -0.00001 1.96970 A17 1.85527 0.00000 -0.00006 0.00006 0.00001 1.85528 A18 1.92038 0.00000 -0.00005 0.00005 0.00000 1.92038 A19 1.90042 0.00000 0.00003 -0.00002 0.00001 1.90043 A20 1.87276 -0.00000 0.00006 -0.00005 0.00001 1.87277 A21 1.94431 -0.00000 -0.00005 0.00005 0.00000 1.94431 A22 1.89320 0.00000 0.00001 -0.00001 0.00001 1.89321 A23 1.87752 0.00000 0.00001 -0.00001 -0.00000 1.87752 A24 1.89624 0.00000 -0.00003 0.00003 -0.00001 1.89623 A25 1.94585 0.00000 0.00005 -0.00005 -0.00000 1.94585 A26 1.90578 -0.00000 0.00001 -0.00000 0.00000 1.90578 A27 2.14682 -0.00000 0.00005 -0.00006 -0.00001 2.14681 A28 2.10648 0.00000 -0.00001 0.00001 0.00000 2.10648 A29 2.02988 -0.00000 -0.00004 0.00004 0.00000 2.02989 A30 1.92532 -0.00000 0.00004 -0.00005 -0.00001 1.92531 A31 1.93064 -0.00000 0.00003 -0.00003 -0.00000 1.93064 A32 1.92004 -0.00000 -0.00003 0.00003 0.00000 1.92004 A33 1.89952 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89640 0.00000 -0.00003 0.00003 0.00000 1.89640 A35 1.89116 0.00000 -0.00001 0.00002 0.00000 1.89117 A36 1.98259 -0.00000 -0.00003 0.00003 0.00000 1.98259 A37 2.10886 0.00000 0.00005 -0.00004 0.00001 2.10887 A38 2.19145 -0.00000 -0.00003 0.00001 -0.00001 2.19144 A39 2.08243 0.00000 -0.00002 0.00002 -0.00000 2.08242 A40 2.04282 -0.00000 -0.00002 0.00003 0.00001 2.04282 A41 2.15794 -0.00000 0.00004 -0.00005 -0.00000 2.15794 A42 2.13396 0.00000 0.00001 -0.00001 -0.00000 2.13396 A43 2.05657 -0.00000 0.00004 -0.00004 -0.00000 2.05657 A44 2.09262 0.00000 -0.00005 0.00005 0.00001 2.09262 A45 2.00046 0.00000 -0.00003 0.00004 0.00001 2.00047 A46 2.07753 0.00000 -0.00004 0.00004 0.00000 2.07753 A47 2.20520 -0.00000 0.00008 -0.00009 -0.00001 2.20519 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11052 0.00000 0.00002 -0.00002 0.00000 2.11053 A50 2.12404 -0.00000 -0.00002 0.00001 -0.00001 2.12404 A51 2.06653 0.00000 0.00001 -0.00001 0.00000 2.06653 A52 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09513 -0.00000 -0.00001 0.00001 -0.00000 2.09513 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92684 A55 2.14388 0.00000 -0.00008 0.00008 0.00000 2.14388 A56 2.21245 -0.00000 0.00008 -0.00008 -0.00001 2.21244 A57 1.92233 -0.00000 0.00005 -0.00006 -0.00001 1.92232 A58 2.10620 0.00000 -0.00008 0.00010 0.00002 2.10622 A59 2.25465 -0.00000 0.00003 -0.00004 -0.00001 2.25464 A60 2.06896 -0.00000 0.00003 -0.00003 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12943 -0.00000 -0.00003 0.00003 -0.00000 2.12942 A63 2.12512 -0.00000 0.00005 -0.00005 -0.00001 2.12512 A64 2.08557 0.00000 -0.00005 0.00005 0.00000 2.08557 A65 2.07249 0.00000 -0.00000 0.00001 0.00001 2.07250 A66 2.00194 0.00001 0.00001 -0.00001 0.00000 2.00194 A67 2.12298 -0.00000 -0.00001 0.00000 -0.00000 2.12298 A68 2.15825 -0.00000 -0.00001 0.00001 0.00000 2.15825 A69 2.10956 -0.00000 -0.00001 0.00001 -0.00000 2.10956 A70 2.10204 -0.00000 0.00004 -0.00007 -0.00002 2.10202 A71 2.07158 0.00000 -0.00004 0.00006 0.00002 2.07160 A72 2.11040 -0.00000 0.00002 -0.00003 -0.00001 2.11039 A73 2.07367 0.00000 -0.00002 0.00003 0.00000 2.07367 A74 2.09912 0.00000 0.00000 0.00001 0.00001 2.09912 A75 2.09103 0.00000 -0.00002 0.00002 -0.00000 2.09103 A76 2.09884 0.00000 -0.00001 0.00002 0.00001 2.09885 A77 2.09331 -0.00000 0.00003 -0.00003 -0.00001 2.09331 A78 2.09018 0.00000 -0.00004 0.00005 0.00001 2.09018 A79 2.10002 -0.00000 0.00003 -0.00003 0.00000 2.10002 A80 2.09299 0.00000 0.00001 -0.00002 -0.00001 2.09299 A81 2.09271 0.00000 0.00004 -0.00005 -0.00000 2.09270 A82 2.09461 -0.00000 -0.00004 0.00004 0.00000 2.09461 A83 2.09587 0.00000 -0.00001 0.00001 0.00000 2.09587 A84 3.14151 0.00000 0.00006 -0.00005 0.00001 3.14152 A85 3.14164 -0.00000 -0.00000 0.00001 0.00000 3.14164 D1 0.00711 -0.00000 -0.00008 0.00004 -0.00004 0.00708 D2 3.12443 -0.00000 -0.00014 0.00013 -0.00001 3.12442 D3 -0.00394 0.00000 0.00008 -0.00004 0.00003 -0.00391 D4 3.14082 0.00000 0.00001 -0.00005 -0.00004 3.14078 D5 -2.81069 0.00000 -0.00011 0.00003 -0.00008 -2.81077 D6 -0.73066 0.00000 -0.00017 0.00010 -0.00008 -0.73073 D7 1.39062 0.00000 -0.00010 0.00003 -0.00008 1.39054 D8 3.10524 0.00000 -0.00005 0.00006 0.00000 3.10525 D9 0.00004 0.00000 -0.00008 0.00008 -0.00000 0.00004 D10 -0.98475 0.00000 0.00002 0.00002 0.00004 -0.98471 D11 1.10156 0.00000 -0.00004 0.00008 0.00004 1.10160 D12 -3.12223 0.00000 -0.00002 0.00006 0.00005 -3.12219 D13 2.11187 -0.00000 0.00006 -0.00001 0.00005 2.11192 D14 -2.08501 -0.00000 -0.00000 0.00005 0.00005 -2.08496 D15 -0.02561 0.00000 0.00002 0.00004 0.00005 -0.02556 D16 -0.00524 -0.00000 0.00003 -0.00003 -0.00001 -0.00524 D17 -3.13945 -0.00000 0.00000 -0.00001 -0.00000 -3.13945 D18 -3.10560 -0.00000 -0.00000 -0.00001 -0.00001 -3.10561 D19 0.04338 -0.00000 -0.00003 0.00002 -0.00001 0.04337 D20 -0.00814 0.00000 0.00006 -0.00003 0.00003 -0.00811 D21 -3.12411 0.00000 0.00012 -0.00012 0.00000 -3.12411 D22 0.00509 0.00000 -0.00000 -0.00001 -0.00001 0.00508 D23 -3.13761 -0.00000 0.00002 -0.00002 0.00001 -3.13760 D24 0.00521 -0.00000 0.00010 -0.00009 0.00001 0.00522 D25 -3.14130 -0.00000 0.00001 -0.00001 -0.00000 -3.14131 D26 0.00781 0.00000 0.00003 -0.00002 0.00001 0.00782 D27 -3.14153 -0.00000 0.00006 -0.00005 0.00001 -3.14152 D28 -0.00824 0.00000 -0.00009 0.00008 -0.00001 -0.00825 D29 3.13839 -0.00000 0.00001 -0.00001 0.00000 3.13839 D30 -0.92390 -0.00000 0.00003 -0.00006 -0.00003 -0.92392 D31 1.24463 -0.00000 -0.00002 -0.00002 -0.00004 1.24459 D32 -2.99033 -0.00000 0.00001 -0.00004 -0.00003 -2.99036 D33 -2.99442 -0.00000 0.00006 -0.00008 -0.00002 -2.99445 D34 -0.82590 0.00000 0.00001 -0.00005 -0.00003 -0.82593 D35 1.22233 0.00000 0.00004 -0.00007 -0.00003 1.22230 D36 1.17271 -0.00000 0.00006 -0.00009 -0.00002 1.17269 D37 -2.94195 0.00000 0.00001 -0.00005 -0.00004 -2.94199 D38 -0.89372 -0.00000 0.00004 -0.00007 -0.00003 -0.89375 D39 1.16671 0.00000 0.00014 -0.00013 0.00001 1.16672 D40 -0.91780 0.00000 0.00018 -0.00017 0.00001 -0.91779 D41 -3.01882 0.00000 0.00016 -0.00015 0.00001 -3.01881 D42 -3.06524 -0.00000 0.00012 -0.00011 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D61 1.06335 -0.00000 -0.00018 0.00021 0.00003 1.06337 D62 -1.02539 -0.00000 -0.00017 0.00019 0.00002 -1.02537 D63 1.91804 -0.00000 -0.00006 -0.00007 -0.00013 1.91792 D64 -1.25090 0.00000 -0.00012 0.00003 -0.00009 -1.25099 D65 -2.18494 -0.00000 -0.00005 -0.00009 -0.00014 -2.18509 D66 0.92930 -0.00000 -0.00011 0.00000 -0.00011 0.92919 D67 -0.11985 -0.00000 -0.00001 -0.00012 -0.00013 -0.11998 D68 2.99440 0.00000 -0.00008 -0.00002 -0.00010 2.99430 D69 -0.00177 -0.00000 0.00010 -0.00010 0.00000 -0.00177 D70 3.14075 -0.00000 0.00009 -0.00009 0.00001 3.14075 D71 3.13598 0.00000 0.00003 -0.00005 -0.00002 3.13597 D72 -0.00468 -0.00000 0.00003 -0.00004 -0.00001 -0.00470 D73 -3.14149 0.00000 -0.00008 0.00007 -0.00001 -3.14149 D74 0.00842 0.00000 -0.00008 0.00008 -0.00000 0.00842 D75 0.00385 0.00000 -0.00002 0.00003 0.00001 0.00386 D76 -3.12943 0.00000 -0.00002 0.00003 0.00001 -3.12941 D77 -3.13859 -0.00000 -0.00002 0.00003 0.00001 -3.13858 D78 0.00302 -0.00000 0.00000 0.00000 0.00001 0.00302 D79 0.00209 0.00000 -0.00001 0.00002 0.00000 0.00210 D80 -3.13948 0.00000 0.00001 -0.00001 0.00000 -3.13948 D81 -0.00056 0.00000 -0.00001 0.00001 -0.00000 -0.00056 D82 -3.14086 -0.00000 0.00002 -0.00002 -0.00000 -3.14087 D83 3.13255 0.00000 -0.00001 0.00000 -0.00000 3.13255 D84 -0.00775 0.00000 0.00002 -0.00002 -0.00001 -0.00776 D85 0.00035 -0.00000 -0.00006 0.00004 -0.00002 0.00032 D86 3.13842 -0.00000 0.00001 0.00005 0.00006 3.13848 D87 -3.14005 -0.00000 -0.00009 0.00005 -0.00004 -3.14009 D88 -0.00197 0.00000 -0.00002 0.00006 0.00005 -0.00193 D89 -3.12039 0.00000 0.00048 0.00003 0.00051 -3.11988 D90 0.02144 0.00000 0.00048 0.00003 0.00051 0.02195 D91 0.01996 0.00000 0.00051 0.00002 0.00052 0.02048 D92 -3.12140 0.00000 0.00051 0.00001 0.00052 -3.12088 D93 -3.14147 -0.00000 -0.00001 0.00001 0.00000 -3.14147 D94 0.00155 0.00000 -0.00002 0.00002 0.00000 0.00155 D95 0.00010 -0.00000 -0.00004 0.00004 0.00001 0.00010 D96 -3.14006 0.00000 -0.00004 0.00005 0.00001 -3.14005 D97 3.14075 0.00000 0.00003 -0.00003 -0.00000 3.14075 D98 -0.00228 -0.00000 0.00003 -0.00003 -0.00000 -0.00229 D99 -0.00211 0.00000 -0.00000 0.00000 -0.00000 -0.00211 D100 3.13804 -0.00000 0.00000 -0.00001 -0.00000 3.13804 D101 -3.14121 0.00000 0.00001 0.00001 0.00002 -3.14119 D102 0.00180 0.00000 0.00005 0.00001 0.00006 0.00186 D103 0.00014 0.00000 0.00001 0.00001 0.00003 0.00017 D104 -3.14003 0.00000 0.00005 0.00001 0.00006 -3.13997 D105 3.14147 0.00000 -0.00003 0.00001 -0.00002 3.14145 D106 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D107 0.00011 0.00000 -0.00003 0.00001 -0.00002 0.00009 D108 -3.14052 0.00000 0.00001 -0.00003 -0.00002 -3.14054 D109 -0.00032 0.00000 0.00001 -0.00003 -0.00002 -0.00033 D110 -3.14116 0.00000 0.00002 -0.00001 0.00000 -3.14116 D111 3.13988 -0.00000 -0.00003 -0.00003 -0.00005 3.13983 D112 -0.00097 -0.00000 -0.00002 -0.00001 -0.00003 -0.00100 D113 -0.00018 -0.00000 0.00002 -0.00002 0.00000 -0.00018 D114 -3.14146 0.00000 0.00003 -0.00003 0.00001 -3.14145 D115 3.14043 -0.00000 -0.00002 0.00002 -0.00000 3.14043 D116 -0.00085 -0.00000 -0.00001 0.00001 0.00000 -0.00084 D117 0.00024 -0.00000 -0.00002 0.00002 -0.00000 0.00024 D118 -3.14126 -0.00000 -0.00001 0.00002 0.00001 -3.14125 D119 3.14109 -0.00000 -0.00003 0.00001 -0.00002 3.14107 D120 -0.00041 -0.00000 -0.00002 0.00001 -0.00001 -0.00042 D121 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 D122 3.14150 0.00000 -0.00000 0.00000 -0.00000 3.14150 D123 3.14129 -0.00000 -0.00001 0.00001 0.00001 3.14129 D124 -0.00040 -0.00000 -0.00002 0.00001 -0.00000 -0.00041 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001760 0.000006 NO RMS Displacement 0.000267 0.000004 NO Predicted change in Energy=-2.215879D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750604 -1.701671 2.560891 2 9 0 -3.564139 -1.136270 1.728129 3 9 0 -6.998804 -1.092840 -1.443733 4 8 0 -0.864907 0.296937 -1.249845 5 7 0 -2.135860 2.031911 0.742850 6 7 0 1.551030 -1.019849 0.226767 7 7 0 -1.834051 2.740218 -0.365532 8 7 0 -3.515767 3.729687 0.760231 9 7 0 8.659932 0.910661 -1.677835 10 6 0 -1.554976 -0.206804 -0.135193 11 6 0 -0.884069 -1.560023 0.254776 12 6 0 -1.434170 0.798721 1.032632 13 6 0 -3.029980 -0.450464 -0.476194 14 6 0 -0.801538 -2.504222 -0.945733 15 6 0 0.479741 -1.381732 0.864926 16 6 0 -3.962288 -0.898999 0.459821 17 6 0 -3.507929 -0.231931 -1.769770 18 6 0 2.650964 -0.965574 1.052629 19 6 0 -5.296959 -1.122407 0.166709 20 6 0 -4.839040 -0.442237 -2.115130 21 6 0 -3.140028 2.632318 1.397800 22 6 0 2.402128 -1.304489 2.359621 23 6 0 -5.712470 -0.884465 -1.134511 24 6 0 3.947849 -0.566666 0.487978 25 6 0 -2.691461 3.746048 -0.312007 26 6 0 5.110515 -0.516900 1.271521 27 6 0 4.034143 -0.224813 -0.869324 28 6 0 6.322690 -0.138004 0.720538 29 6 0 5.241460 0.155597 -1.432133 30 6 0 6.395166 0.201191 -0.638282 31 6 0 7.643626 0.592328 -1.211390 32 1 0 -1.525326 -2.012167 1.017631 33 1 0 -0.377006 1.029790 1.186897 34 1 0 -1.850278 0.392077 1.954305 35 1 0 -0.146643 -2.086461 -1.711812 36 1 0 -1.792528 -2.664793 -1.377930 37 1 0 -0.401245 -3.472183 -0.633451 38 1 0 -1.066887 1.250756 -1.305667 39 1 0 -2.801861 0.105872 -2.519948 40 1 0 -5.983940 -1.469503 0.929220 41 1 0 -5.197630 -0.269465 -3.123534 42 1 0 -3.552519 2.246123 2.319598 43 1 0 3.084737 -1.344431 3.196391 44 1 0 -2.713042 4.514180 -1.072980 45 1 0 5.075431 -0.777128 2.324160 46 1 0 3.136194 -0.261934 -1.475568 47 1 0 7.215558 -0.103374 1.335489 48 1 0 5.297168 0.418202 -2.483231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430596 0.000000 3 F 8.744199 4.675416 0.000000 4 O 4.596305 4.267114 6.292358 0.000000 5 N 5.057329 3.612219 6.180084 2.931942 0.000000 6 N 2.560020 5.332222 8.711806 3.122668 4.813807 7 N 5.913947 4.733263 6.521466 2.773241 1.349555 8 N 7.137503 4.961522 6.343955 4.780296 2.187896 9 N 9.346045 12.853732 15.788123 9.554182 11.120523 10 C 3.849571 2.893546 5.668562 1.404421 2.473910 11 C 2.830263 3.087573 6.363425 2.390095 3.834995 12 C 3.655239 2.960520 6.377738 2.405317 1.448136 13 C 5.008215 2.369535 4.135256 2.417578 2.906494 14 C 3.917862 4.080783 6.375431 2.818331 5.020779 15 C 1.747004 4.142262 7.832114 3.016333 4.302235 16 C 5.222081 1.350342 3.589084 3.734567 3.464993 17 C 6.248989 3.613348 3.610218 2.745103 3.649769 18 C 2.535363 6.254034 9.968252 4.388242 5.656374 19 C 6.529983 2.332571 2.343219 4.864592 4.502689 20 C 7.395639 4.108247 2.353431 4.133864 4.647219 21 C 5.939130 3.806737 6.069700 4.200024 1.340821 22 C 1.710496 6.001952 10.143364 5.125068 5.859936 23 C 7.489669 3.587957 1.339289 4.990780 4.982156 24 C 3.975875 7.634945 11.128233 5.189263 6.620353 25 C 7.055423 5.362905 6.576385 4.014001 2.087985 26 C 4.698403 8.708716 12.423362 6.536458 7.699733 27 C 4.972839 8.081548 11.081938 4.941428 6.764676 28 C 6.072899 9.988051 13.529893 7.465463 8.732474 29 C 6.289792 9.444297 12.303772 6.110722 7.916815 30 C 6.761411 10.323588 13.480419 7.286414 8.833881 31 C 8.185738 11.715068 14.740914 8.513746 10.076200 32 H 2.767294 2.329970 6.071445 3.302962 4.099124 33 H 3.258871 3.891345 7.434648 2.590913 2.072436 34 H 3.393570 2.307449 6.344995 3.353593 2.058697 35 H 4.382820 4.941188 6.929016 2.531779 5.190697 36 H 4.786380 3.888777 5.438812 3.106241 5.164747 37 H 3.829529 4.586659 7.060143 3.847231 5.932802 38 H 5.193300 4.597616 6.379588 0.976566 2.439124 39 H 6.457720 4.491118 4.495496 2.324104 3.846952 40 H 6.933278 2.569968 2.608204 5.837220 5.205992 41 H 8.351371 5.192136 2.596903 4.754368 5.442398 42 H 5.844670 3.433738 6.098214 4.874782 2.130479 43 H 2.445334 6.812245 11.102786 6.169504 6.683874 44 H 7.989911 6.363817 7.067099 4.607822 3.129223 45 H 4.428877 8.667549 12.652424 7.015321 7.898984 46 H 4.904782 7.478142 10.169051 4.046245 6.162601 47 H 6.771396 10.836185 14.517273 8.493416 9.610394 48 H 7.113950 9.933514 12.432004 6.285468 8.262055 6 7 8 9 10 6 N 0.000000 7 N 5.093888 0.000000 8 N 6.965278 2.252678 0.000000 9 N 7.608605 10.732805 12.733370 0.000000 10 C 3.230995 2.969154 4.488034 10.390997 0.000000 11 C 2.494450 4.447395 5.929785 10.046254 1.559934 12 C 3.587204 2.425732 3.605247 10.452275 1.545798 13 C 4.669475 3.409244 4.386160 11.830073 1.533391 14 C 3.018723 5.376510 7.009919 10.085475 2.550053 15 C 1.298409 4.884479 6.488578 8.867707 2.553580 16 C 5.519564 4.295870 4.659867 12.929226 2.574553 17 C 5.495456 3.688823 4.700572 12.221735 2.546860 18 C 1.376535 5.988275 7.756259 6.861733 4.435830 19 C 6.849020 5.214871 5.202665 14.224293 3.864183 20 C 6.830162 4.713711 5.236765 13.573644 3.841960 21 C 6.059345 2.196943 1.323590 12.315141 3.594867 22 C 2.313970 6.459979 7.932367 7.769688 4.804964 23 C 7.391200 5.363934 5.450316 14.494261 4.329274 24 C 2.453232 6.715231 8.616167 5.392306 5.549678 25 C 6.403341 1.322766 1.352569 11.779602 4.116783 26 C 3.743582 7.843199 9.628482 4.830630 6.819368 27 C 2.828312 6.594006 8.677250 4.831243 5.637156 28 C 4.877520 8.717577 10.571464 3.509215 7.924307 29 C 4.213419 7.607941 9.709254 3.509478 6.928560 30 C 5.070000 8.616326 10.612856 2.590981 7.976486 31 C 6.464297 9.754757 11.758502 1.162662 9.295757 32 H 3.327781 4.959194 6.082515 10.933798 2.142245 33 H 2.973246 2.731041 4.162128 9.480882 2.159792 34 H 4.067778 3.300860 3.916542 11.132200 2.193596 35 H 2.788878 5.287404 7.161674 9.302669 2.828823 36 H 4.057126 5.499165 6.959214 11.051142 2.764514 37 H 3.250430 6.381115 7.969286 10.119535 3.498865 38 H 3.789127 1.921169 4.050932 9.739876 1.932025 39 H 5.268714 3.538070 4.939764 11.520830 2.709160 40 H 7.580989 6.051422 5.757778 15.063363 4.726849 41 H 7.571790 5.289464 5.822844 13.982660 4.712010 42 H 6.410361 3.226017 2.152658 12.919245 4.004126 43 H 3.358017 7.318888 8.674572 7.741209 5.824138 44 H 7.106133 2.102392 2.149525 11.945533 4.950581 45 H 4.108451 8.206528 9.826796 5.631451 7.094785 46 H 2.446451 5.911720 8.073439 5.650449 4.879214 47 H 5.844320 9.637163 11.409847 3.492078 8.893587 48 H 4.842069 7.792990 9.957600 3.492758 7.270199 11 12 13 14 15 11 C 0.000000 12 C 2.543884 0.000000 13 C 2.523960 2.526585 0.000000 14 C 1.529557 3.901741 3.066649 0.000000 15 C 1.504676 2.906124 3.870918 2.485990 0.000000 16 C 3.155064 3.098669 1.395173 3.813484 4.486509 17 C 3.570330 3.635406 1.396256 3.628622 4.915810 18 C 3.672383 4.449883 5.905571 4.275588 2.218700 19 C 4.435410 4.400193 2.450312 4.832779 5.824519 20 C 4.744228 4.800159 2.441081 4.681954 6.168697 21 C 4.896078 2.530885 3.609364 6.111033 5.431324 22 C 3.910852 4.571824 6.187003 4.756910 2.436319 23 C 5.069512 5.082665 2.795978 5.174602 6.525987 24 C 4.938479 5.579163 7.045085 5.326004 3.582484 25 C 5.634031 3.474992 4.213344 6.560434 6.142949 26 C 6.169029 6.679882 8.326258 6.619519 4.728353 27 C 5.218736 5.879414 7.078651 5.346527 4.120663 28 C 7.360466 7.819446 9.434100 7.689608 5.975597 29 C 6.581119 7.145118 8.348524 6.620351 5.505800 30 C 7.542327 8.027920 9.449037 7.694565 6.305357 31 C 8.916493 9.353321 10.749595 8.998888 7.715520 32 H 1.094345 2.812406 2.633327 2.149600 2.107382 33 H 2.798767 1.093063 3.463423 4.149406 2.579364 34 H 2.762726 1.089948 2.830000 4.230676 3.124442 35 H 2.165273 4.184971 3.537919 1.091004 2.743826 36 H 2.170609 4.234993 2.692149 1.092995 3.440909 37 H 2.162966 4.699297 4.008211 1.093025 2.718687 38 H 3.220075 2.409746 2.726886 3.781510 3.746135 39 H 3.761945 3.869295 2.130370 3.645824 4.943607 40 H 5.145071 5.084874 3.426297 5.607440 6.464597 41 H 5.628973 5.707747 3.426350 5.390973 7.026913 42 H 5.086341 2.870306 3.919322 6.387179 5.615739 43 H 4.944795 5.449355 7.188659 5.797019 3.496158 44 H 6.481052 4.457999 5.010419 7.275164 6.979336 45 H 6.356958 6.821014 8.581746 6.943616 4.859554 46 H 4.565265 5.320177 6.249479 4.562270 3.713301 47 H 8.300225 8.701913 10.410270 8.674207 6.872180 48 H 7.043987 7.603749 8.609539 6.935321 6.136573 16 17 18 19 20 16 C 0.000000 17 C 2.371181 0.000000 18 C 6.640102 6.814407 0.000000 19 C 1.384620 2.782719 7.998683 0.000000 20 C 2.758206 1.391172 8.149156 2.424688 0.000000 21 C 3.745145 4.286347 6.826387 4.501766 4.967918 22 C 6.654281 7.289103 1.372957 8.007369 8.555781 23 C 2.367540 2.385237 8.645067 1.386521 1.385662 24 C 7.917165 7.797314 1.469649 9.267067 9.165210 25 C 4.877210 4.314627 7.252801 5.542531 5.040346 26 C 9.117050 9.143754 2.509704 10.483452 10.510406 27 C 8.134130 7.595638 2.481092 9.431252 8.962851 28 C 10.316388 10.141575 3.778456 11.674418 11.520321 29 C 9.455191 8.764473 3.760550 10.735356 10.121284 30 C 10.473447 9.976931 4.270781 11.794309 11.349118 31 C 11.820078 11.195909 5.699080 13.126242 12.558027 32 H 2.736618 3.856106 4.305575 3.967488 4.822818 33 H 4.135591 4.487371 3.628789 5.466139 5.742822 34 H 2.891530 4.123824 4.787214 4.167586 5.117527 35 H 4.548099 3.839386 4.089637 5.566327 4.988460 36 H 3.347121 3.002492 5.342245 4.128668 3.842455 37 H 4.527421 4.630544 4.294407 5.489054 5.574044 38 H 4.015189 2.893517 4.929107 5.068856 4.213146 39 H 3.351923 1.084164 6.606406 3.866822 2.148116 40 H 2.152414 3.866104 8.650477 1.083439 3.410885 41 H 3.842242 2.165451 8.917698 3.400453 1.084120 42 H 3.676747 4.781806 7.099536 4.361765 5.343148 43 H 7.572832 8.328485 2.219776 8.915217 9.581882 44 H 5.763038 4.862400 7.957292 6.323335 5.492906 45 H 9.228812 9.525312 2.744147 10.600013 10.868127 46 H 7.385122 6.650702 2.668771 8.634556 8.002869 47 H 11.240287 11.164782 4.653914 12.608234 12.543323 48 H 9.804800 8.857846 4.628125 11.028653 10.179321 21 22 23 24 25 21 C 0.000000 22 C 6.865788 0.000000 23 C 5.039625 8.844890 0.000000 24 C 7.829385 2.537062 9.800777 0.000000 25 C 2.089269 7.654421 5.589693 7.957381 0.000000 26 C 8.832043 3.023180 11.093291 1.402929 9.030566 27 C 8.048092 3.775614 9.772509 1.402348 7.830204 28 C 9.883138 4.406596 12.200143 2.424398 9.869495 29 C 9.186513 4.956920 11.007220 2.425267 8.779366 30 C 10.048678 5.215251 12.166337 2.801326 9.759060 31 C 11.280808 6.619920 13.437713 4.229644 10.842918 32 H 4.931839 4.210302 4.841033 5.685565 6.023690 33 H 3.201073 3.814148 6.125397 4.662781 3.870591 34 H 2.644207 4.596257 5.107531 6.057027 4.134354 35 H 6.395070 4.866650 5.723330 4.890165 6.515652 36 H 6.130238 5.780558 4.312165 6.390280 6.560729 37 H 6.992270 4.638565 5.929288 5.349229 7.579662 38 H 3.676324 5.656649 5.115653 5.627411 3.138962 39 H 4.673974 7.271920 3.372218 7.420142 4.258882 40 H 5.013216 8.508785 2.162163 9.982497 6.291505 41 H 5.752958 9.428287 2.144644 9.837232 5.505444 42 H 1.081206 6.932984 5.137785 8.217185 3.149054 43 H 7.602444 1.080617 9.816268 2.947097 8.460868 44 H 3.135040 8.473761 6.176223 8.521682 1.081468 45 H 8.942943 2.725053 11.329286 2.165017 9.366595 46 H 7.484912 4.041590 8.877090 2.146429 7.167940 47 H 10.711025 5.065632 13.185026 3.407468 10.755525 48 H 9.547302 5.899334 11.168174 3.408623 8.922273 26 27 28 29 30 26 C 0.000000 27 C 2.413941 0.000000 28 C 1.384382 2.787946 0.000000 29 C 2.789112 1.385308 2.426778 0.000000 30 C 2.411084 2.410247 1.402389 1.401184 0.000000 31 C 3.716434 3.716597 2.451653 2.451502 1.428319 32 H 6.806957 6.137013 8.074163 7.515979 8.388992 33 H 5.701955 5.025963 6.816682 6.260247 7.062589 34 H 7.053019 6.555902 8.282547 7.862356 8.645536 35 H 6.245119 4.653439 7.180883 5.842662 7.012923 36 H 7.699678 6.337372 8.754713 7.578557 8.706278 37 H 6.537746 5.502156 7.626359 6.755650 7.725601 38 H 6.922918 5.328058 7.787169 6.403953 7.565000 39 H 8.795952 7.040232 9.685952 8.116700 9.388027 40 H 11.140537 10.254073 12.380210 11.585618 12.589303 41 H 11.208728 9.503110 12.145450 10.583767 11.865535 42 H 9.153192 8.592566 10.284008 9.786718 10.577676 43 H 2.914397 4.322610 4.250842 5.322102 5.296470 44 H 9.592524 8.247669 10.320077 9.077464 10.087135 45 H 1.084896 3.404067 2.129728 3.873923 3.387458 46 H 3.392558 1.084077 3.871950 2.146710 3.396532 47 H 2.146230 3.872642 1.084702 3.409379 2.159068 48 H 3.873941 2.147881 3.409574 1.084837 2.157900 31 32 33 34 35 31 C 0.000000 32 H 9.788851 0.000000 33 H 8.382941 3.255885 0.000000 34 H 10.009793 2.600643 1.779361 0.000000 35 H 8.253159 3.058782 4.262230 4.741935 0.000000 36 H 9.983866 2.497204 4.715081 4.522342 1.776199 37 H 9.031845 2.474121 4.856132 4.871210 1.774235 38 H 8.735872 4.031692 2.595696 3.460990 3.485516 39 H 10.538366 4.316259 4.524848 4.583270 3.536890 40 H 13.947900 4.492387 6.144150 4.647950 6.436593 41 H 13.011412 5.802764 6.595931 6.117749 5.550397 42 H 11.855656 4.892613 3.584182 2.543334 6.828143 43 H 6.630463 5.142523 4.653885 5.377045 5.923081 44 H 11.075228 6.955180 4.764986 5.186574 7.110765 45 H 4.579427 6.841223 5.855542 7.033440 6.728557 46 H 4.595269 5.568584 4.593457 6.087419 3.763207 47 H 2.674666 8.952518 7.678096 9.100428 8.211011 48 H 2.674653 8.044200 6.785288 8.412990 6.041813 36 37 38 39 40 36 H 0.000000 37 H 1.772510 0.000000 38 H 3.982876 4.816752 0.000000 39 H 3.162206 4.703648 2.407358 0.000000 40 H 4.931490 6.133445 6.047474 4.950171 0.000000 41 H 4.514361 6.281976 4.762222 2.498981 4.299208 42 H 6.394246 7.165895 4.506846 5.344658 4.653046 43 H 6.815826 5.598847 6.651278 8.332583 9.348616 44 H 7.244170 8.325839 3.662501 4.640559 7.107182 45 H 8.027304 6.782681 7.417278 9.289607 11.168479 46 H 5.484120 4.850602 4.470233 6.040406 9.508842 47 H 9.750340 8.558113 8.798197 10.735775 13.276224 48 H 7.809631 7.143437 6.525411 8.105132 11.936149 41 42 43 44 45 41 H 0.000000 42 H 6.217898 0.000000 43 H 10.473519 7.596974 0.000000 44 H 5.767253 4.166339 9.282515 0.000000 45 H 11.639195 9.142296 2.246215 10.009935 0.000000 46 H 8.495203 8.089037 4.796003 7.562203 4.296975 47 H 13.190820 11.065265 4.697538 11.211585 2.451848 48 H 10.536777 10.233543 6.345064 9.106553 4.958729 46 47 48 46 H 0.000000 47 H 4.956652 0.000000 48 H 2.479471 4.305217 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760430 0.0623246 0.0596354 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3961307894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000002 0.000017 -0.000005 Rot= 1.000000 0.000013 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41492883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3354 2941. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091623 A.U. after 5 cycles NFock= 5 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 -0.000001264 -0.000000081 0.000000398 2 9 -0.000000884 -0.000002741 0.000002195 3 9 0.000003769 0.000001629 0.000000711 4 8 -0.000000980 -0.000002328 0.000002080 5 7 0.000003047 0.000001673 0.000003842 6 7 -0.000004064 -0.000000415 0.000001837 7 7 -0.000000422 -0.000009624 -0.000009653 8 7 -0.000003018 -0.000006434 0.000006776 9 7 -0.000000467 0.000003195 -0.000000752 10 6 0.000001917 0.000006918 -0.000002268 11 6 0.000002935 -0.000006932 0.000001982 12 6 0.000002222 0.000004794 0.000000764 13 6 -0.000002823 -0.000002275 -0.000001734 14 6 -0.000001140 -0.000001264 -0.000007211 15 6 0.000001810 -0.000002171 -0.000003549 16 6 -0.000004487 -0.000002021 -0.000002541 17 6 -0.000004565 0.000002543 -0.000004196 18 6 -0.000000487 -0.000001516 0.000001533 19 6 0.000004781 -0.000000277 0.000003857 20 6 0.000001903 0.000002228 0.000001513 21 6 -0.000007441 0.000004004 0.000001931 22 6 0.000001272 -0.000002936 -0.000003823 23 6 -0.000005651 0.000001225 -0.000004048 24 6 0.000002688 -0.000000692 0.000002723 25 6 0.000006096 0.000001821 0.000017804 26 6 0.000003674 -0.000000374 -0.000000489 27 6 0.000001430 0.000004405 -0.000012058 28 6 -0.000003087 -0.000002990 0.000006226 29 6 -0.000002958 0.000000958 0.000000331 30 6 0.000000698 0.000003284 -0.000006316 31 6 -0.000002117 -0.000000166 0.000002428 32 1 0.000003231 0.000000274 -0.000003633 33 1 -0.000000199 -0.000000185 0.000001576 34 1 0.000000587 -0.000001846 -0.000000529 35 1 -0.000000088 0.000002071 -0.000001921 36 1 0.000000699 0.000001948 -0.000001940 37 1 -0.000000826 0.000001661 -0.000003653 38 1 0.000001803 0.000003563 0.000004254 39 1 0.000000726 0.000002652 0.000002219 40 1 -0.000000610 -0.000001849 -0.000000246 41 1 -0.000001579 0.000003153 -0.000000580 42 1 -0.000000300 -0.000002253 0.000002458 43 1 0.000001297 -0.000004478 -0.000001253 44 1 -0.000000150 -0.000000459 0.000005534 45 1 0.000002434 -0.000002091 -0.000001500 46 1 0.000001225 0.000002124 0.000000626 47 1 0.000000429 -0.000001309 0.000000298 48 1 -0.000001064 0.000003584 -0.000002003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017804 RMS 0.000003547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009171 RMS 0.000002057 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -2.07D-09 DEPred=-2.22D-09 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.11D-03 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00003 0.00047 0.00216 0.00357 0.00403 Eigenvalues --- 0.00553 0.00997 0.01138 0.01385 0.01507 Eigenvalues --- 0.01792 0.01810 0.01880 0.02062 0.02074 Eigenvalues --- 0.02135 0.02143 0.02162 0.02177 0.02185 Eigenvalues --- 0.02189 0.02203 0.02212 0.02215 0.02238 Eigenvalues --- 0.02248 0.02269 0.02276 0.02287 0.02432 Eigenvalues --- 0.02479 0.02520 0.02903 0.03871 0.04132 Eigenvalues --- 0.04539 0.04867 0.04983 0.05279 0.05608 Eigenvalues --- 0.05686 0.05706 0.05910 0.06078 0.06765 Eigenvalues --- 0.06856 0.08130 0.09152 0.09370 0.12449 Eigenvalues --- 0.14750 0.14924 0.15680 0.15987 0.15997 Eigenvalues --- 0.16001 0.16003 0.16006 0.16011 0.16022 Eigenvalues --- 0.16072 0.16089 0.16358 0.16590 0.16958 Eigenvalues --- 0.17825 0.18750 0.19763 0.21235 0.22018 Eigenvalues --- 0.22536 0.22806 0.23426 0.23635 0.24059 Eigenvalues --- 0.24362 0.24515 0.24847 0.24927 0.24987 Eigenvalues --- 0.25057 0.25403 0.25855 0.26199 0.26601 Eigenvalues --- 0.27384 0.28292 0.29120 0.29732 0.30996 Eigenvalues --- 0.32100 0.33071 0.33850 0.34437 0.34467 Eigenvalues --- 0.34501 0.34675 0.34760 0.34985 0.35192 Eigenvalues --- 0.35406 0.35420 0.35461 0.35494 0.35508 Eigenvalues --- 0.35575 0.35670 0.35852 0.36115 0.36570 Eigenvalues --- 0.37349 0.41290 0.41509 0.42293 0.42609 Eigenvalues --- 0.42898 0.43641 0.44315 0.45881 0.46507 Eigenvalues --- 0.46931 0.46992 0.47446 0.47662 0.47856 Eigenvalues --- 0.48127 0.48661 0.49695 0.52171 0.52859 Eigenvalues --- 0.53320 0.55891 0.56878 0.58458 0.61573 Eigenvalues --- 0.63959 0.65897 1.26744 Eigenvalue 1 is 3.33D-05 Eigenvector: D6 D7 D5 D65 D67 1 -0.31009 -0.30158 -0.29909 0.23014 0.21608 D63 D66 D68 D64 D15 1 0.21248 0.18997 0.17591 0.17231 0.15488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-3.57860077D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01555170 RMS(Int)= 0.00005894 Iteration 2 RMS(Cart)= 0.00010023 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30136 0.00000 -0.00001 0.00186 0.00185 3.30321 R2 3.23237 0.00000 0.00002 0.00021 0.00023 3.23260 R3 2.55178 0.00000 -0.00000 0.00086 0.00086 2.55263 R4 2.53089 -0.00000 -0.00001 -0.00038 -0.00039 2.53050 R5 2.65397 -0.00000 0.00000 -0.00105 -0.00105 2.65293 R6 1.84544 0.00000 0.00000 -0.00011 -0.00011 1.84533 R7 2.55029 -0.00000 0.00000 -0.00019 -0.00019 2.55010 R8 2.73658 -0.00000 -0.00000 -0.00063 -0.00063 2.73595 R9 2.53379 0.00001 0.00000 0.00045 0.00045 2.53424 R10 2.45364 -0.00000 0.00000 -0.00102 -0.00102 2.45262 R11 2.60128 0.00000 -0.00002 0.00046 0.00044 2.60172 R12 2.49967 0.00000 0.00001 -0.00019 -0.00018 2.49948 R13 2.50122 -0.00001 -0.00001 -0.00082 -0.00083 2.50040 R14 2.55598 0.00000 -0.00001 0.00028 0.00027 2.55625 R15 2.19711 0.00000 -0.00000 -0.00015 -0.00015 2.19696 R16 2.94785 0.00001 -0.00000 0.00118 0.00118 2.94902 R17 2.92113 0.00000 -0.00000 -0.00007 -0.00007 2.92106 R18 2.89769 0.00001 -0.00001 0.00073 0.00072 2.89841 R19 2.89044 0.00000 -0.00000 0.00019 0.00019 2.89063 R20 2.84343 0.00000 0.00000 -0.00025 -0.00025 2.84318 R21 2.06801 -0.00000 0.00001 -0.00020 -0.00019 2.06782 R22 2.06559 0.00000 0.00000 0.00004 0.00004 2.06563 R23 2.05970 -0.00000 0.00000 0.00006 0.00006 2.05977 R24 2.63649 0.00000 0.00000 -0.00062 -0.00062 2.63588 R25 2.63854 0.00000 -0.00001 0.00071 0.00069 2.63923 R26 2.06170 -0.00000 -0.00000 -0.00003 -0.00003 2.06166 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06547 R28 2.06552 -0.00000 -0.00000 -0.00003 -0.00003 2.06549 R29 2.61655 -0.00000 -0.00001 0.00031 0.00031 2.61686 R30 2.62893 -0.00000 0.00001 -0.00047 -0.00047 2.62847 R31 2.04877 -0.00000 0.00000 -0.00008 -0.00008 2.04869 R32 2.59451 -0.00000 0.00000 -0.00028 -0.00028 2.59423 R33 2.77723 0.00000 -0.00000 0.00006 0.00005 2.77729 R34 2.62014 0.00000 0.00001 -0.00032 -0.00031 2.61983 R35 2.04740 0.00000 -0.00000 0.00004 0.00004 2.04744 R36 2.61852 0.00000 -0.00001 0.00054 0.00053 2.61905 R37 2.04869 0.00000 -0.00000 0.00012 0.00011 2.04880 R38 2.04318 -0.00000 0.00000 0.00004 0.00005 2.04323 R39 2.04207 0.00000 0.00000 0.00004 0.00004 2.04211 R40 2.65115 0.00000 -0.00001 0.00009 0.00008 2.65123 R41 2.65005 0.00001 -0.00001 0.00046 0.00045 2.65050 R42 2.04368 -0.00000 0.00000 -0.00011 -0.00011 2.04357 R43 2.61610 -0.00000 0.00000 -0.00036 -0.00036 2.61574 R44 2.05016 -0.00000 0.00000 0.00019 0.00019 2.05035 R45 2.61785 -0.00000 0.00000 -0.00026 -0.00026 2.61760 R46 2.04861 -0.00000 0.00000 -0.00008 -0.00007 2.04853 R47 2.65013 0.00001 -0.00000 0.00017 0.00017 2.65030 R48 2.04979 0.00000 0.00000 0.00013 0.00013 2.04992 R49 2.64785 0.00000 -0.00000 0.00001 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00017 0.00017 2.05021 R51 2.69913 -0.00000 0.00001 0.00003 0.00004 2.69917 A1 1.56374 -0.00000 0.00000 -0.00045 -0.00045 1.56329 A2 1.86928 -0.00000 -0.00001 0.00176 0.00175 1.87103 A3 2.09778 -0.00001 0.00001 -0.00202 -0.00201 2.09577 A4 1.91096 0.00000 -0.00001 0.00065 0.00064 1.91160 A5 2.27374 0.00000 -0.00000 0.00135 0.00135 2.27509 A6 1.95563 0.00000 -0.00001 0.00093 0.00092 1.95655 A7 1.79353 -0.00001 -0.00000 -0.00074 -0.00074 1.79279 A8 1.79147 -0.00000 0.00000 0.00006 0.00006 1.79152 A9 1.87364 -0.00000 -0.00001 -0.00017 -0.00017 1.87347 A10 1.90486 -0.00000 -0.00001 0.00032 0.00031 1.90517 A11 1.93172 0.00000 0.00001 0.00033 0.00034 1.93206 A12 1.91964 0.00000 0.00002 0.00048 0.00050 1.92014 A13 1.90865 -0.00000 -0.00001 -0.00020 -0.00021 1.90844 A14 1.92468 -0.00000 -0.00000 -0.00074 -0.00074 1.92395 A15 1.94174 -0.00000 -0.00001 -0.00104 -0.00106 1.94068 A16 1.96970 0.00000 -0.00002 -0.00044 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0.00000 0.00000 0.00002 0.00003 -0.00015 D114 -3.14145 0.00000 0.00001 0.00019 0.00020 -3.14125 D115 3.14043 -0.00000 -0.00000 0.00031 0.00031 3.14074 D116 -0.00084 -0.00000 0.00000 0.00048 0.00048 -0.00036 D117 0.00024 -0.00000 -0.00000 -0.00028 -0.00028 -0.00004 D118 -3.14125 -0.00000 0.00002 -0.00001 0.00001 -3.14124 D119 3.14107 -0.00000 -0.00004 -0.00020 -0.00024 3.14083 D120 -0.00042 -0.00000 -0.00002 0.00007 0.00005 -0.00037 D121 0.00002 0.00000 0.00002 0.00025 0.00027 0.00029 D122 3.14150 0.00000 -0.00000 -0.00001 -0.00002 3.14149 D123 3.14129 -0.00000 0.00001 0.00009 0.00010 3.14139 D124 -0.00041 -0.00000 -0.00001 -0.00018 -0.00019 -0.00060 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.075632 0.000006 NO RMS Displacement 0.015536 0.000004 NO Predicted change in Energy=-2.948858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.752162 -1.674279 2.571175 2 9 0 -3.569438 -1.158019 1.721163 3 9 0 -6.991970 -1.104252 -1.463822 4 8 0 -0.863837 0.306825 -1.236338 5 7 0 -2.148032 2.032332 0.751376 6 7 0 1.553223 -1.017757 0.229930 7 7 0 -1.829449 2.746654 -0.348293 8 7 0 -3.530912 3.727161 0.756178 9 7 0 8.664708 0.884773 -1.694989 10 6 0 -1.556997 -0.202831 -0.127004 11 6 0 -0.882005 -1.554950 0.262220 12 6 0 -1.447098 0.799845 1.044290 13 6 0 -3.029704 -0.451968 -0.475610 14 6 0 -0.799133 -2.497739 -0.939498 15 6 0 0.481844 -1.372635 0.870768 16 6 0 -3.963383 -0.912715 0.452588 17 6 0 -3.504357 -0.223482 -1.769076 18 6 0 2.653832 -0.956469 1.054794 19 6 0 -5.296109 -1.139954 0.152881 20 6 0 -4.832961 -0.437183 -2.120948 21 6 0 -3.164756 2.626599 1.392909 22 6 0 2.404566 -1.282931 2.364714 23 6 0 -5.708109 -0.892599 -1.147525 24 6 0 3.951073 -0.565530 0.485335 25 6 0 -2.687187 3.752383 -0.300853 26 6 0 5.115463 -0.516171 1.266418 27 6 0 4.036044 -0.231009 -0.874122 28 6 0 6.327751 -0.144505 0.711252 29 6 0 5.243593 0.142129 -1.440953 30 6 0 6.398909 0.187728 -0.649446 31 6 0 7.647681 0.571438 -1.226933 32 1 0 -1.521100 -2.009069 1.025570 33 1 0 -0.391896 1.033609 1.207810 34 1 0 -1.869705 0.389862 1.961557 35 1 0 -0.149863 -2.075313 -1.707778 36 1 0 -1.790983 -2.663731 -1.367661 37 1 0 -0.391721 -3.463671 -0.630207 38 1 0 -1.055289 1.263290 -1.282015 39 1 0 -2.796744 0.125305 -2.512682 40 1 0 -5.983563 -1.496737 0.910507 41 1 0 -5.189280 -0.256715 -3.128874 42 1 0 -3.592541 2.233460 2.304774 43 1 0 3.087620 -1.315132 3.201483 44 1 0 -2.697688 4.525301 -1.057117 45 1 0 5.081792 -0.771334 2.320447 46 1 0 3.136939 -0.268350 -1.478567 47 1 0 7.221892 -0.110121 1.324489 48 1 0 5.298315 0.399269 -2.493545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.434555 0.000000 3 F 8.750869 4.675547 0.000000 4 O 4.586217 4.267653 6.292607 0.000000 5 N 5.045965 3.624806 6.181343 2.928744 0.000000 6 N 2.560107 5.337144 8.711865 3.121960 4.824338 7 N 5.893442 4.749387 6.536476 2.770162 1.349453 8 N 7.128428 4.979725 6.344279 4.773061 2.187424 9 N 9.346513 12.865358 15.784208 9.557068 11.145266 10 C 3.844158 2.894481 5.669089 1.403867 2.473223 11 C 2.831257 3.083563 6.365063 2.390024 3.835452 12 C 3.645465 2.965757 6.376662 2.405105 1.447802 13 C 5.007939 2.369732 4.135407 2.417738 2.907677 14 C 3.925484 4.067992 6.369298 2.820972 5.019973 15 C 1.747984 4.145132 7.834554 3.011866 4.303987 16 C 5.225395 1.350795 3.589103 3.734560 3.472474 17 C 6.249843 3.613774 3.610039 2.745429 3.644310 18 C 2.535944 6.262089 9.970294 4.383970 5.664176 19 C 6.535689 2.332644 2.343277 4.864991 4.509100 20 C 7.398650 4.108273 2.353320 4.134009 4.643016 21 C 5.935327 3.820321 6.060341 4.193867 1.341061 22 C 1.710620 6.009866 10.148128 5.116381 5.858326 23 C 7.494989 3.587998 1.339082 4.991340 4.983493 24 C 3.976567 7.644371 11.128325 5.187342 6.634662 25 C 7.037495 5.383211 6.593221 4.008941 2.087211 26 C 4.699150 8.720452 12.425377 6.533999 7.714824 27 C 4.973629 8.089389 11.078240 4.942600 6.782902 28 C 6.073444 10.000074 13.530226 7.464297 8.750950 29 C 6.290426 9.452982 12.298902 6.113075 7.938217 30 C 6.762043 10.334349 13.477687 7.287393 8.855228 31 C 8.186395 11.726298 14.737145 8.515635 10.099699 32 H 2.769241 2.324613 6.078338 3.303270 4.098921 33 H 3.240415 3.894038 7.434315 2.593223 2.071182 34 H 3.392123 2.311453 6.340599 3.353387 2.059056 35 H 4.391346 4.928748 6.914976 2.531125 5.187761 36 H 4.791767 3.869225 5.430607 3.114651 5.164379 37 H 3.841776 4.576337 7.058687 3.847978 5.932913 38 H 5.171389 4.604646 6.393942 0.976507 2.433145 39 H 6.455916 4.491038 4.495758 2.323389 3.835578 40 H 6.939692 2.569025 2.609285 5.837240 5.214494 41 H 8.354686 5.192214 2.596229 4.754863 5.435556 42 H 5.849601 3.441404 6.074435 4.867980 2.130752 43 H 2.445535 6.821471 11.108901 6.159465 6.679865 44 H 7.968736 6.385836 7.092118 4.603332 3.128524 45 H 4.429884 8.680579 12.657301 7.011680 7.911566 46 H 4.905529 7.483668 10.163353 4.049161 6.180348 47 H 6.771871 10.849344 14.518845 8.491802 9.628813 48 H 7.114668 9.941124 12.424653 6.289771 8.285197 6 7 8 9 10 6 N 0.000000 7 N 5.093878 0.000000 8 N 6.974210 2.253048 0.000000 9 N 7.609084 10.742789 12.760115 0.000000 10 C 3.234961 2.970297 4.485665 10.398304 0.000000 11 C 2.493984 4.446816 5.929705 10.046027 1.560556 12 C 3.601220 2.423952 3.604784 10.476616 1.545759 13 C 4.671308 3.418773 4.385616 11.833556 1.533773 14 C 3.015209 5.377243 7.006234 10.078514 2.549727 15 C 1.297869 4.878189 6.490243 8.867822 2.553598 16 C 5.522096 4.311156 4.669865 12.934904 2.574986 17 C 5.495999 3.694002 4.688837 12.219650 2.547358 18 C 1.376771 5.981770 7.763802 6.861641 4.437984 19 C 6.850855 5.232077 5.212360 14.227388 3.864905 20 C 6.829864 4.722310 5.226370 13.568939 3.842222 21 C 6.073975 2.197553 1.323152 12.349303 3.591754 22 C 2.313526 6.443978 7.932106 7.769782 4.803047 23 C 7.391886 5.378378 5.450363 14.492641 4.330008 24 C 2.453452 6.714159 8.630217 5.392175 5.553859 25 C 6.404455 1.322670 1.352710 11.791197 4.117193 26 C 3.743722 7.841245 9.644999 4.830084 6.823602 27 C 2.828835 6.599014 8.693895 4.831493 5.642791 28 C 4.877536 8.719022 10.591744 3.508672 7.929396 29 C 4.213789 7.616126 9.729942 3.509998 6.934946 30 C 5.070224 8.622335 10.635069 2.590922 7.982601 31 C 6.464551 9.763174 11.783559 1.162583 9.302443 32 H 3.326740 4.959787 6.084098 10.932815 2.142944 33 H 2.991293 2.724434 4.160843 9.511597 2.160550 34 H 4.086118 3.300227 3.917921 11.161950 2.193436 35 H 2.788125 5.283992 7.153410 9.298330 2.825784 36 H 4.055273 5.505712 6.955685 11.046289 2.765864 37 H 3.241164 6.380806 7.967726 10.102556 3.499165 38 H 3.780672 1.916124 4.043959 9.736127 1.932686 39 H 5.267896 3.534362 4.919128 11.515655 2.708525 40 H 7.582594 6.070223 5.773077 15.067582 4.727061 41 H 7.571135 5.295312 5.806469 13.974692 4.712494 42 H 6.430729 3.226551 2.152462 12.963689 3.999062 43 H 3.357519 7.299081 8.672324 7.740732 5.821384 44 H 7.102972 2.102345 2.149262 11.948404 4.951921 45 H 4.108746 8.201443 9.841852 5.630605 7.098362 46 H 2.447188 5.918849 8.088166 5.650908 4.885085 47 H 5.844286 9.637745 11.431120 3.491243 8.898558 48 H 4.842622 7.804956 9.979519 3.493710 7.277248 11 12 13 14 15 11 C 0.000000 12 C 2.544804 0.000000 13 C 2.524594 2.526217 0.000000 14 C 1.529655 3.902478 3.061996 0.000000 15 C 1.504544 2.910429 3.871864 2.486729 0.000000 16 C 3.153346 3.100752 1.394846 3.802984 4.488479 17 C 3.574311 3.632429 1.396623 3.630245 4.917227 18 C 3.672669 4.461208 5.907558 4.275006 2.219142 19 C 4.434917 4.401400 2.450493 4.822828 5.827027 20 C 4.747520 4.797191 2.441125 4.681185 6.170299 21 C 4.896403 2.531583 3.603772 6.106974 5.437297 22 C 3.911013 4.573488 6.187829 4.759964 2.436551 23 C 5.071229 5.081795 2.796333 5.168926 6.528358 24 C 4.938358 5.596153 7.047522 5.322409 3.582670 25 C 5.634139 3.473429 4.221898 6.560232 6.138507 26 C 6.169044 6.696899 8.329618 6.616277 4.728689 27 C 5.218362 5.899815 7.080426 5.340531 4.120714 28 C 7.360134 7.839068 9.437433 7.684735 5.975648 29 C 6.580564 7.167591 8.350585 6.613236 5.505707 30 C 7.541868 8.050047 9.451887 7.688151 6.305350 31 C 8.915978 9.376867 10.752600 8.991726 7.715503 32 H 1.094243 2.809951 2.637043 2.149774 2.107319 33 H 2.799104 1.093085 3.463939 4.152974 2.582059 34 H 2.765066 1.089983 2.827376 4.230897 3.134646 35 H 2.165110 4.186076 3.528027 1.090985 2.746217 36 H 2.170748 4.234634 2.687393 1.092997 3.441400 37 H 2.163336 4.700568 4.006646 1.093010 2.718175 38 H 3.218255 2.404161 2.736917 3.785271 3.734348 39 H 3.766904 3.863755 2.130065 3.653180 4.943754 40 H 5.142913 5.086423 3.426097 5.594894 6.466720 41 H 5.633609 5.703994 3.426616 5.393417 7.028802 42 H 5.086362 2.871758 3.906257 6.380648 5.626803 43 H 4.945170 5.448879 7.189417 5.801132 3.496514 44 H 6.481266 4.456333 5.022110 7.276086 6.972217 45 H 6.357455 6.835465 8.585820 6.942117 4.860314 46 H 4.564822 5.340341 6.250370 4.555594 3.713267 47 H 8.299946 8.721120 10.414050 8.669671 6.872267 48 H 7.043406 7.627406 8.611188 6.927235 6.136500 16 17 18 19 20 16 C 0.000000 17 C 2.370979 0.000000 18 C 6.644704 6.814308 0.000000 19 C 1.384782 2.782843 8.003042 0.000000 20 C 2.757786 1.390925 8.149053 2.424601 0.000000 21 C 3.748166 4.270414 6.841685 4.501917 4.951450 22 C 6.659133 7.288760 1.372808 8.013304 8.556766 23 C 2.367454 2.385491 8.647331 1.386357 1.385943 24 C 7.922135 7.796332 1.469677 9.270969 9.163430 25 C 4.894843 4.316358 7.248279 5.563031 5.046737 26 C 9.123871 9.143368 2.509637 10.489515 10.509598 27 C 8.137304 7.593329 2.481435 9.432391 8.958590 28 C 10.323007 10.140444 3.778225 11.679761 11.518182 29 C 9.458678 8.761732 3.760656 10.736357 10.116073 30 C 10.478671 9.974835 4.270740 11.797454 11.345075 31 C 11.825410 11.193470 5.699062 13.129146 12.553208 32 H 2.737709 3.864153 4.305679 3.970850 4.831131 33 H 4.136913 4.486595 3.641467 5.467043 5.741683 34 H 2.890878 4.118968 4.805956 4.165560 5.111921 35 H 4.534506 3.832188 4.091982 5.551648 4.978513 36 H 3.331469 3.008588 5.342228 4.113375 3.844294 37 H 4.520685 4.635121 4.289602 5.483239 5.577325 38 H 4.025029 2.906140 4.913815 5.081247 4.226846 39 H 3.351322 1.084121 6.603476 3.866902 2.148494 40 H 2.152184 3.866239 8.655478 1.083459 3.411196 41 H 3.841878 2.165438 8.916677 3.400211 1.084180 42 H 3.669677 4.758213 7.124273 4.348874 5.315824 43 H 7.578589 8.327804 2.219253 8.922532 9.583041 44 H 5.783874 4.869141 7.946617 6.349094 5.506121 45 H 9.237103 9.526085 2.744293 10.608254 10.869222 46 H 7.386416 6.647798 2.669235 8.633517 7.997529 47 H 11.247877 11.164023 4.653624 12.614816 12.541830 48 H 9.807142 8.854360 4.628393 11.027901 10.172573 21 22 23 24 25 21 C 0.000000 22 C 6.873586 0.000000 23 C 5.030627 8.848936 0.000000 24 C 7.851649 2.537403 9.801684 0.000000 25 C 2.089089 7.641046 5.605237 7.957949 0.000000 26 C 8.857484 3.023762 11.095879 1.402973 9.030960 27 C 8.071981 3.776019 9.770413 1.402586 7.835680 28 C 9.912182 4.406964 12.201500 2.424231 9.873155 29 C 9.214319 4.957214 11.004387 2.425278 8.788118 30 C 10.078838 5.215628 12.165322 2.801254 9.766546 31 C 11.313534 6.620338 13.436028 4.229595 10.852904 32 H 4.932136 4.210871 4.847669 5.685097 6.026068 33 H 3.203222 3.811166 6.125357 4.684079 3.864733 34 H 2.646414 4.607621 5.103376 6.080581 4.134407 35 H 6.388412 4.872183 5.710235 4.889465 6.509953 36 H 6.123364 5.782720 4.304561 6.388055 6.565652 37 H 6.991002 4.641595 5.928069 5.338869 7.579517 38 H 3.669289 5.634933 5.129784 5.615315 3.133904 39 H 4.652478 7.268133 3.372807 7.416091 4.249693 40 H 5.017996 8.515934 2.162488 9.987237 6.315596 41 H 5.732252 9.428633 2.144592 9.833815 5.507362 42 H 1.081230 6.952258 5.115295 8.249292 3.148983 43 H 7.609231 1.080640 9.821266 2.947018 8.443605 44 H 3.134620 8.454435 6.198746 8.514795 1.081409 45 H 8.967264 2.726028 11.334174 2.165299 9.364415 46 H 7.505828 4.041850 8.873227 2.146635 7.174521 47 H 10.741358 5.065983 13.187421 3.407321 10.758742 48 H 9.575441 5.899682 11.163425 3.408756 8.934176 26 27 28 29 30 26 C 0.000000 27 C 2.414203 0.000000 28 C 1.384191 2.787977 0.000000 29 C 2.789200 1.385172 2.426838 0.000000 30 C 2.411066 2.410176 1.402477 1.401185 0.000000 31 C 3.716426 3.716493 2.451806 2.451480 1.428341 32 H 6.806667 6.136137 8.073404 7.514815 8.387975 33 H 5.721561 5.053747 6.840188 6.290423 7.090835 34 H 7.077902 6.580611 8.309458 7.889072 8.673418 35 H 6.245032 4.649544 7.179081 5.837603 7.009125 36 H 7.697362 6.333716 8.751126 7.573868 8.701780 37 H 6.527942 5.487687 7.613651 6.739130 7.710107 38 H 6.909354 5.321746 7.775877 6.399857 7.557912 39 H 8.791821 7.035541 9.681062 8.111467 9.382728 40 H 11.147940 10.255705 12.386956 11.587246 12.593509 41 H 11.205965 9.496903 12.140887 10.576057 11.858803 42 H 9.190647 8.624054 10.325029 9.822494 10.617980 43 H 2.914612 4.322660 4.250890 5.322033 5.296496 44 H 9.584393 8.246158 10.314686 9.078737 10.086070 45 H 1.084997 3.404529 2.129516 3.874110 3.387457 46 H 3.392774 1.084037 3.871940 2.146601 3.396453 47 H 2.145994 3.872743 1.084773 3.409541 2.159268 48 H 3.874117 2.147814 3.409714 1.084926 2.157952 31 32 33 34 35 31 C 0.000000 32 H 9.787713 0.000000 33 H 8.412870 3.250569 0.000000 34 H 10.038929 2.598551 1.779456 0.000000 35 H 8.248527 3.058737 4.269031 4.743307 0.000000 36 H 9.978702 2.495791 4.718137 4.518221 1.776285 37 H 9.014998 2.476482 4.858378 4.873541 1.774033 38 H 8.730600 4.031162 2.586904 3.456431 3.485303 39 H 10.532721 4.324587 4.522209 4.576921 3.535049 40 H 13.951947 4.493251 6.144735 4.646265 6.420453 41 H 13.003491 5.812546 6.594441 6.111475 5.542791 42 H 11.898650 4.891450 3.589861 2.546530 6.820420 43 H 6.630549 5.143583 4.647402 5.386975 5.929588 44 H 11.076485 6.958443 4.757991 5.186501 7.105130 45 H 4.579381 6.841555 5.870012 7.056947 6.730318 46 H 4.595145 5.567597 4.622163 6.110171 3.757755 47 H 2.674991 8.951830 7.700098 9.127595 8.209714 48 H 2.674597 8.042927 6.817691 8.439700 6.035199 36 37 38 39 40 36 H 0.000000 37 H 1.772477 0.000000 38 H 3.996258 4.817607 0.000000 39 H 3.178263 4.712600 2.417068 0.000000 40 H 4.912194 6.124649 6.059108 4.950258 0.000000 41 H 4.521507 6.288439 4.776106 2.499971 4.299434 42 H 6.380820 7.163565 4.499326 5.318411 4.644925 43 H 6.818838 5.603917 6.626742 8.327802 9.357773 44 H 7.252636 8.326068 3.659066 4.635563 7.136768 45 H 8.026104 6.776016 7.401432 9.286250 11.178382 46 H 5.480380 4.835415 4.467586 6.035972 9.507900 47 H 9.746821 8.546008 8.785889 10.730908 13.284507 48 H 7.804340 7.125366 6.525535 8.099716 11.935793 41 42 43 44 45 41 H 0.000000 42 H 6.186685 0.000000 43 H 10.473812 7.617161 0.000000 44 H 5.776494 4.166006 9.258300 0.000000 45 H 11.638507 9.180037 2.246923 9.999129 0.000000 46 H 8.488202 8.115333 4.795941 7.563040 4.297436 47 H 13.186778 11.108794 4.697591 11.205233 2.451360 48 H 10.527279 10.268176 6.345051 9.111724 4.959003 46 47 48 46 H 0.000000 47 H 4.956713 0.000000 48 H 2.479403 4.305463 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2758874 0.0622273 0.0596226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3093.9709097165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000211 -0.000631 -0.001377 Rot= 1.000000 0.000606 -0.000016 -0.000013 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41292300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 800. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1619 985. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3509. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2521 2074. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75090345 A.U. after 9 cycles NFock= 9 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 0.000074977 -0.000182175 -0.000312075 2 9 -0.000031772 0.000045375 -0.000257529 3 9 -0.000142549 -0.000028168 0.000000780 4 8 0.000259778 -0.000054831 -0.000193955 5 7 -0.000162648 -0.000351973 0.000025613 6 7 0.000424871 0.000086958 -0.000355441 7 7 0.000118759 0.000573468 0.000604754 8 7 0.000190358 0.000436454 -0.000114230 9 7 0.000150477 0.000009147 -0.000149489 10 6 -0.000095115 -0.000314750 0.000241524 11 6 -0.000182593 0.000121489 -0.000089911 12 6 -0.000068185 -0.000202296 0.000102034 13 6 0.000070062 0.000252351 -0.000275441 14 6 0.000105784 0.000019352 0.000077505 15 6 -0.000238808 0.000088163 0.000465142 16 6 -0.000063253 -0.000068832 0.000429466 17 6 0.000252163 -0.000037293 0.000304649 18 6 -0.000236119 -0.000205621 -0.000200833 19 6 0.000114266 -0.000014474 0.000094361 20 6 -0.000228199 -0.000022308 -0.000005586 21 6 0.000364934 -0.000337700 0.000063638 22 6 0.000056281 0.000202802 0.000188186 23 6 0.000247820 0.000074186 -0.000142415 24 6 -0.000033590 0.000034929 -0.000050898 25 6 -0.000613404 -0.000036937 -0.000528453 26 6 -0.000145892 -0.000037282 0.000070603 27 6 -0.000089434 -0.000096069 0.000247557 28 6 0.000208306 0.000074741 -0.000083435 29 6 0.000083749 0.000049807 -0.000089685 30 6 -0.000001239 -0.000055945 -0.000033029 31 6 -0.000147362 0.000027274 0.000244413 32 1 -0.000037795 -0.000043787 0.000007950 33 1 0.000003381 -0.000078514 0.000024175 34 1 -0.000004513 -0.000010353 -0.000002037 35 1 0.000010762 -0.000009698 -0.000032527 36 1 0.000026168 0.000026350 0.000013107 37 1 -0.000005332 -0.000001214 0.000021512 38 1 -0.000197898 0.000026219 -0.000141117 39 1 -0.000015758 -0.000009328 -0.000076661 40 1 -0.000031390 0.000001297 -0.000050862 41 1 0.000038744 0.000000226 0.000018353 42 1 0.000044332 0.000004495 -0.000002582 43 1 -0.000033545 -0.000003300 0.000032334 44 1 0.000039532 0.000040976 -0.000019484 45 1 -0.000031041 0.000010725 -0.000072697 46 1 -0.000025954 0.000015491 -0.000000978 47 1 -0.000022155 -0.000001135 -0.000050215 48 1 0.000000038 -0.000018291 0.000053911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613404 RMS 0.000177406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515808 RMS 0.000106704 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= 1.28D-05 DEPred=-2.95D-07 R=-4.33D+01 Trust test=-4.33D+01 RLast= 5.90D-02 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00000 0.00199 0.00249 0.00365 0.00504 Eigenvalues --- 0.00546 0.01004 0.01267 0.01372 0.01501 Eigenvalues --- 0.01799 0.01879 0.01914 0.02059 0.02073 Eigenvalues --- 0.02135 0.02143 0.02160 0.02177 0.02185 Eigenvalues --- 0.02189 0.02202 0.02212 0.02215 0.02238 Eigenvalues --- 0.02246 0.02269 0.02276 0.02288 0.02425 Eigenvalues --- 0.02482 0.02519 0.02896 0.03878 0.04379 Eigenvalues --- 0.04799 0.04908 0.05031 0.05543 0.05609 Eigenvalues --- 0.05690 0.05844 0.06034 0.06350 0.06829 Eigenvalues --- 0.07143 0.08099 0.09216 0.09333 0.12411 Eigenvalues --- 0.14329 0.14940 0.15752 0.15805 0.15996 Eigenvalues --- 0.16002 0.16004 0.16007 0.16008 0.16011 Eigenvalues --- 0.16027 0.16083 0.16286 0.16600 0.16903 Eigenvalues --- 0.17743 0.18385 0.19737 0.21350 0.21971 Eigenvalues --- 0.22543 0.22718 0.23425 0.23613 0.23973 Eigenvalues --- 0.24119 0.24494 0.24766 0.24942 0.24980 Eigenvalues --- 0.25077 0.25521 0.26036 0.26195 0.26558 Eigenvalues --- 0.26859 0.28040 0.28811 0.29578 0.31010 Eigenvalues --- 0.32107 0.32978 0.34100 0.34436 0.34474 Eigenvalues --- 0.34519 0.34674 0.34800 0.35178 0.35275 Eigenvalues --- 0.35406 0.35421 0.35457 0.35494 0.35517 Eigenvalues --- 0.35587 0.35682 0.35870 0.36117 0.36509 Eigenvalues --- 0.37418 0.41259 0.41854 0.42566 0.42790 Eigenvalues --- 0.42902 0.43840 0.45220 0.45908 0.46479 Eigenvalues --- 0.46839 0.46947 0.47423 0.47658 0.47851 Eigenvalues --- 0.48296 0.48889 0.49621 0.52202 0.53095 Eigenvalues --- 0.53462 0.56068 0.56908 0.58260 0.62001 Eigenvalues --- 0.64485 0.66571 1.26745 Eigenvalue 1 is 3.90D-06 Eigenvector: D92 D91 D90 D89 D15 1 -0.50096 -0.50095 -0.46404 -0.46403 0.07373 D13 D14 D65 D86 D102 1 0.07134 0.07098 -0.06185 -0.06184 -0.06051 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-2.52817459D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. 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 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 15 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.26309 0.00642 0.00000 0.00000 0.00000 En-DIIS coefs: 0.73050 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01637065 RMS(Int)= 0.00005998 Iteration 2 RMS(Cart)= 0.00010300 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30321 -0.00022 -0.00136 -0.00048 -0.00185 3.30137 R2 3.23260 -0.00009 -0.00016 -0.00008 -0.00024 3.23236 R3 2.55263 -0.00026 -0.00063 -0.00024 -0.00087 2.55176 R4 2.53050 0.00014 0.00025 0.00017 0.00041 2.53091 R5 2.65293 0.00029 0.00076 0.00031 0.00107 2.65399 R6 1.84533 0.00007 0.00007 0.00004 0.00011 1.84544 R7 2.55010 0.00018 0.00014 0.00007 0.00021 2.55031 R8 2.73595 0.00029 0.00042 0.00020 0.00062 2.73657 R9 2.53424 -0.00020 -0.00030 -0.00016 -0.00046 2.53378 R10 2.45262 0.00037 0.00076 0.00028 0.00105 2.45366 R11 2.60172 -0.00011 -0.00033 -0.00011 -0.00043 2.60128 R12 2.49948 0.00011 0.00015 0.00003 0.00018 2.49966 R13 2.50040 0.00052 0.00060 0.00026 0.00085 2.50125 R14 2.55625 -0.00016 -0.00019 -0.00006 -0.00024 2.55601 R15 2.19696 0.00019 0.00012 0.00004 0.00016 2.19712 R16 2.94902 -0.00015 -0.00084 -0.00032 -0.00116 2.94787 R17 2.92106 0.00012 0.00009 0.00001 0.00009 2.92116 R18 2.89841 -0.00024 -0.00051 -0.00017 -0.00067 2.89774 R19 2.89063 -0.00008 -0.00012 -0.00004 -0.00016 2.89047 R20 2.84318 -0.00004 0.00020 0.00006 0.00025 2.84343 R21 2.06782 0.00005 0.00013 0.00004 0.00016 2.06798 R22 2.06563 -0.00001 -0.00004 -0.00001 -0.00005 2.06558 R23 2.05977 0.00000 -0.00007 -0.00001 -0.00008 2.05969 R24 2.63588 0.00011 0.00047 0.00016 0.00064 2.63651 R25 2.63923 -0.00023 -0.00050 -0.00017 -0.00067 2.63857 R26 2.06166 0.00002 0.00003 0.00001 0.00004 2.06171 R27 2.06547 -0.00003 -0.00001 -0.00000 -0.00001 2.06545 R28 2.06549 0.00001 0.00001 0.00001 0.00002 2.06551 R29 2.61686 -0.00007 -0.00026 -0.00004 -0.00030 2.61655 R30 2.62847 0.00009 0.00034 0.00012 0.00046 2.62893 R31 2.04869 0.00004 0.00006 0.00002 0.00008 2.04877 R32 2.59423 0.00009 0.00020 0.00007 0.00027 2.59450 R33 2.77729 -0.00008 -0.00002 -0.00005 -0.00007 2.77722 R34 2.61983 0.00008 0.00027 0.00004 0.00031 2.62015 R35 2.04744 -0.00002 -0.00002 -0.00001 -0.00003 2.04741 R36 2.61905 -0.00012 -0.00039 -0.00013 -0.00053 2.61853 R37 2.04880 -0.00003 -0.00008 -0.00003 -0.00011 2.04870 R38 2.04323 -0.00003 -0.00004 -0.00001 -0.00005 2.04318 R39 2.04211 0.00000 -0.00003 0.00001 -0.00002 2.04209 R40 2.65123 -0.00003 -0.00006 -0.00002 -0.00008 2.65115 R41 2.65050 -0.00020 -0.00029 -0.00012 -0.00041 2.65009 R42 2.04357 0.00005 0.00008 0.00003 0.00011 2.04368 R43 2.61574 0.00018 0.00027 0.00009 0.00036 2.61610 R44 2.05035 -0.00007 -0.00015 -0.00005 -0.00020 2.05015 R45 2.61760 0.00012 0.00017 0.00007 0.00025 2.61784 R46 2.04853 0.00002 0.00005 0.00003 0.00007 2.04860 R47 2.65030 -0.00009 -0.00010 -0.00004 -0.00014 2.65016 R48 2.04992 -0.00005 -0.00010 -0.00003 -0.00013 2.04979 R49 2.64786 0.00001 0.00001 0.00001 0.00003 2.64788 R50 2.05021 -0.00006 -0.00012 -0.00004 -0.00016 2.05005 R51 2.69917 -0.00003 -0.00006 -0.00000 -0.00006 2.69911 A1 1.56329 0.00006 0.00033 0.00014 0.00047 1.56376 A2 1.87103 0.00001 -0.00132 -0.00039 -0.00172 1.86932 A3 2.09577 0.00044 0.00148 0.00047 0.00195 2.09772 A4 1.91160 -0.00033 -0.00047 -0.00015 -0.00062 1.91098 A5 2.27509 -0.00011 -0.00102 -0.00030 -0.00132 2.27376 A6 1.95655 -0.00022 -0.00068 -0.00027 -0.00094 1.95560 A7 1.79279 0.00041 0.00051 0.00022 0.00073 1.79352 A8 1.79152 0.00005 -0.00008 0.00002 -0.00006 1.79146 A9 1.87347 -0.00003 0.00017 0.00000 0.00017 1.87363 A10 1.90517 0.00020 -0.00026 -0.00003 -0.00028 1.90489 A11 1.93206 -0.00012 -0.00026 -0.00012 -0.00038 1.93168 A12 1.92014 -0.00015 -0.00042 -0.00012 -0.00053 1.91960 A13 1.90844 0.00014 0.00014 0.00015 0.00028 1.90872 A14 1.92395 -0.00004 0.00061 0.00011 0.00073 1.92468 A15 1.94068 0.00014 0.00082 0.00027 0.00109 1.94178 A16 1.96923 -0.00004 0.00037 0.00008 0.00044 1.96967 A17 1.85558 -0.00002 -0.00029 -0.00000 -0.00030 1.85528 A18 1.92126 -0.00011 -0.00070 -0.00019 -0.00089 1.92037 A19 1.90065 -0.00001 -0.00013 -0.00011 -0.00024 1.90041 A20 1.87293 0.00005 -0.00010 -0.00006 -0.00016 1.87277 A21 1.94386 0.00036 0.00029 0.00015 0.00044 1.94430 A22 1.89186 -0.00004 0.00104 0.00028 0.00132 1.89317 A23 1.87837 -0.00014 -0.00061 -0.00022 -0.00083 1.87754 A24 1.89727 -0.00012 -0.00086 -0.00014 -0.00100 1.89627 A25 1.94564 -0.00011 0.00021 0.00000 0.00022 1.94585 A26 1.90586 0.00004 -0.00003 -0.00007 -0.00011 1.90576 A27 2.14735 -0.00005 -0.00037 -0.00013 -0.00051 2.14684 A28 2.10627 -0.00004 0.00014 0.00005 0.00019 2.10647 A29 2.02957 0.00009 0.00022 0.00008 0.00031 2.02987 A30 1.92499 0.00005 0.00023 0.00014 0.00037 1.92536 A31 1.93071 -0.00003 -0.00006 -0.00001 -0.00007 1.93064 A32 1.92045 -0.00004 -0.00032 -0.00010 -0.00042 1.92003 A33 1.89968 -0.00001 -0.00011 -0.00005 -0.00016 1.89952 A34 1.89613 0.00000 0.00023 0.00003 0.00026 1.89639 A35 1.89113 0.00002 0.00003 -0.00001 0.00002 1.89115 A36 1.98215 0.00007 0.00032 0.00011 0.00044 1.98258 A37 2.10917 -0.00007 -0.00019 -0.00008 -0.00027 2.10889 A38 2.19163 -0.00000 -0.00017 -0.00004 -0.00021 2.19142 A39 2.08256 -0.00001 -0.00010 -0.00001 -0.00011 2.08245 A40 2.04219 0.00010 0.00047 0.00014 0.00060 2.04280 A41 2.15843 -0.00009 -0.00036 -0.00013 -0.00049 2.15794 A42 2.13387 -0.00001 0.00008 0.00003 0.00010 2.13397 A43 2.05562 0.00007 0.00069 0.00027 0.00096 2.05658 A44 2.09367 -0.00006 -0.00076 -0.00030 -0.00106 2.09261 A45 1.99978 0.00016 0.00051 0.00022 0.00073 2.00051 A46 2.07752 -0.00002 -0.00002 0.00004 0.00002 2.07754 A47 2.20589 -0.00013 -0.00050 -0.00025 -0.00075 2.20514 A48 2.04850 -0.00000 0.00009 0.00001 0.00011 2.04861 A49 2.10987 0.00006 0.00053 0.00012 0.00065 2.11052 A50 2.12481 -0.00006 -0.00063 -0.00013 -0.00076 2.12406 A51 2.06685 -0.00004 -0.00023 -0.00010 -0.00033 2.06652 A52 2.12179 -0.00001 -0.00019 -0.00008 -0.00027 2.12152 A53 2.09454 0.00005 0.00042 0.00018 0.00060 2.09514 A54 1.92643 0.00014 0.00032 0.00008 0.00040 1.92682 A55 2.14394 -0.00010 -0.00007 0.00001 -0.00006 2.14388 A56 2.21279 -0.00005 -0.00025 -0.00009 -0.00034 2.21245 A57 1.92300 -0.00007 -0.00050 -0.00020 -0.00070 1.92230 A58 2.10633 -0.00001 -0.00011 0.00006 -0.00005 2.10627 A59 2.25386 0.00008 0.00061 0.00014 0.00075 2.25461 A60 2.06950 -0.00007 -0.00040 -0.00014 -0.00054 2.06896 A61 2.08454 0.00002 0.00021 0.00003 0.00024 2.08479 A62 2.12914 0.00004 0.00019 0.00011 0.00030 2.12944 A63 2.12493 0.00004 0.00015 -0.00003 0.00012 2.12505 A64 2.08573 -0.00004 -0.00014 0.00001 -0.00013 2.08559 A65 2.07253 0.00000 -0.00000 0.00002 0.00002 2.07254 A66 2.00240 -0.00027 -0.00029 -0.00016 -0.00045 2.00195 A67 2.12314 0.00011 -0.00016 -0.00000 -0.00017 2.12297 A68 2.15765 0.00016 0.00045 0.00016 0.00061 2.15825 A69 2.10950 0.00002 0.00003 0.00001 0.00004 2.10954 A70 2.10228 -0.00004 -0.00016 -0.00014 -0.00030 2.10199 A71 2.07140 0.00002 0.00013 0.00013 0.00026 2.07166 A72 2.11028 0.00002 0.00008 0.00002 0.00010 2.11038 A73 2.07371 -0.00002 -0.00006 0.00005 -0.00001 2.07370 A74 2.09920 -0.00000 -0.00002 -0.00008 -0.00010 2.09910 A75 2.09113 -0.00003 -0.00009 -0.00005 -0.00013 2.09100 A76 2.09865 0.00004 0.00015 0.00004 0.00019 2.09883 A77 2.09341 -0.00001 -0.00006 0.00001 -0.00005 2.09335 A78 2.09025 0.00001 -0.00007 -0.00004 -0.00011 2.09014 A79 2.09999 -0.00000 0.00003 0.00001 0.00004 2.10002 A80 2.09295 -0.00001 0.00004 0.00004 0.00007 2.09302 A81 2.09268 -0.00001 0.00005 0.00004 0.00008 2.09276 A82 2.09469 -0.00003 -0.00009 -0.00001 -0.00010 2.09459 A83 2.09581 0.00005 0.00005 -0.00003 0.00002 2.09583 A84 3.13995 0.00014 0.00127 0.00030 0.00158 3.14153 A85 3.14020 0.00010 0.00107 0.00034 0.00142 3.14162 D1 0.00464 0.00012 0.00206 0.00030 0.00236 0.00700 D2 3.12412 0.00007 0.00024 -0.00013 0.00011 3.12423 D3 -0.00164 -0.00012 -0.00192 -0.00034 -0.00226 -0.00391 D4 3.14112 -0.00004 -0.00020 -0.00064 -0.00085 3.14027 D5 -2.79289 -0.00008 -0.01332 -0.00395 -0.01727 -2.81016 D6 -0.71219 -0.00017 -0.01387 -0.00410 -0.01797 -0.73017 D7 1.40858 -0.00016 -0.01344 -0.00406 -0.01750 1.39109 D8 3.10876 -0.00020 -0.00291 -0.00079 -0.00369 3.10507 D9 0.00398 -0.00026 -0.00276 -0.00105 -0.00381 0.00016 D10 -0.99317 -0.00005 0.00609 0.00184 0.00793 -0.98524 D11 1.09329 -0.00000 0.00586 0.00195 0.00781 1.10110 D12 -3.13067 -0.00005 0.00604 0.00189 0.00794 -3.12273 D13 2.10290 0.00002 0.00594 0.00218 0.00812 2.11102 D14 -2.09383 0.00007 0.00571 0.00229 0.00800 -2.08583 D15 -0.03460 0.00002 0.00590 0.00223 0.00813 -0.02648 D16 -0.00733 0.00012 0.00145 0.00050 0.00195 -0.00537 D17 -3.14153 0.00011 0.00153 0.00056 0.00209 -3.13943 D18 -3.10712 0.00004 0.00154 0.00018 0.00172 -3.10540 D19 0.04186 0.00003 0.00162 0.00024 0.00186 0.04373 D20 -0.00625 -0.00008 -0.00157 -0.00016 -0.00173 -0.00798 D21 -3.12450 -0.00003 0.00035 0.00029 0.00064 -3.12385 D22 0.00503 -0.00001 0.00003 -0.00011 -0.00008 0.00495 D23 -3.13900 0.00003 0.00116 0.00045 0.00161 -3.13740 D24 0.00056 0.00032 0.00328 0.00130 0.00459 0.00515 D25 -3.14141 0.00001 0.00004 0.00003 0.00007 -3.14134 D26 0.00709 0.00007 0.00053 0.00028 0.00080 0.00789 D27 3.14093 0.00008 0.00044 0.00021 0.00066 3.14159 D28 -0.00477 -0.00026 -0.00246 -0.00102 -0.00348 -0.00825 D29 3.13721 0.00007 0.00086 0.00028 0.00114 3.13835 D30 -0.93073 0.00014 0.00514 0.00166 0.00680 -0.92393 D31 1.23777 0.00007 0.00513 0.00168 0.00680 1.24458 D32 -2.99704 0.00009 0.00502 0.00165 0.00667 -2.99038 D33 -3.00180 -0.00000 0.00558 0.00176 0.00734 -2.99446 D34 -0.83329 -0.00007 0.00557 0.00177 0.00734 -0.82595 D35 1.21508 -0.00004 0.00546 0.00175 0.00721 1.22229 D36 1.16607 0.00005 0.00500 0.00160 0.00660 1.17266 D37 -2.94861 -0.00001 0.00499 0.00161 0.00660 -2.94201 D38 -0.90024 0.00001 0.00488 0.00159 0.00646 -0.89378 D39 1.16222 0.00003 0.00351 0.00105 0.00456 1.16678 D40 -0.92101 -0.00007 0.00260 0.00070 0.00330 -0.91771 D41 -3.02269 0.00003 0.00308 0.00087 0.00395 -3.01874 D42 -3.06948 0.00002 0.00331 0.00097 0.00428 -3.06520 D43 1.13047 -0.00008 0.00241 0.00061 0.00302 1.13349 D44 -0.97120 0.00002 0.00289 0.00079 0.00367 -0.96753 D45 -0.96347 0.00008 0.00361 0.00115 0.00476 -0.95872 D46 -3.04671 -0.00002 0.00270 0.00079 0.00350 -3.04321 D47 1.13480 0.00007 0.00318 0.00097 0.00415 1.13895 D48 -3.10072 -0.00004 0.00399 0.00128 0.00527 -3.09544 D49 0.04278 -0.00003 0.00561 0.00166 0.00726 0.05004 D50 1.12197 -0.00001 0.00386 0.00126 0.00513 1.12709 D51 -2.01772 -0.00000 0.00547 0.00164 0.00712 -2.01060 D52 -0.99104 0.00011 0.00390 0.00124 0.00515 -0.98589 D53 2.15246 0.00012 0.00552 0.00162 0.00714 2.15959 D54 1.12242 -0.00002 0.00355 0.00082 0.00437 1.12679 D55 -0.98018 -0.00002 0.00356 0.00081 0.00437 -0.97581 D56 -3.06918 -0.00001 0.00377 0.00089 0.00466 -3.06452 D57 -1.07299 0.00001 0.00299 0.00067 0.00366 -1.06933 D58 3.10759 0.00001 0.00301 0.00065 0.00366 3.11125 D59 1.01859 0.00002 0.00321 0.00074 0.00395 1.02254 D60 -3.12181 0.00002 0.00359 0.00091 0.00450 -3.11731 D61 1.05877 0.00002 0.00361 0.00090 0.00450 1.06328 D62 -1.03023 0.00003 0.00381 0.00098 0.00479 -1.02543 D63 1.90573 0.00002 0.01010 0.00254 0.01264 1.91837 D64 -1.26079 -0.00004 0.00806 0.00206 0.01011 -1.25068 D65 -2.19833 0.00008 0.01091 0.00281 0.01372 -2.18461 D66 0.91834 0.00002 0.00887 0.00232 0.01119 0.92953 D67 -0.13238 0.00004 0.01032 0.00253 0.01285 -0.11953 D68 2.98429 -0.00002 0.00828 0.00205 0.01033 2.99461 D69 -0.00182 -0.00000 0.00008 -0.00001 0.00008 -0.00174 D70 3.13965 0.00002 0.00086 0.00020 0.00105 3.14071 D71 3.13795 -0.00001 -0.00146 -0.00037 -0.00183 3.13612 D72 -0.00376 0.00000 -0.00069 -0.00017 -0.00086 -0.00462 D73 -3.14056 -0.00001 -0.00073 -0.00016 -0.00088 -3.14144 D74 0.00897 0.00001 -0.00046 -0.00004 -0.00050 0.00847 D75 0.00281 0.00000 0.00078 0.00020 0.00098 0.00379 D76 -3.13084 0.00002 0.00105 0.00031 0.00136 -3.12948 D77 -3.13989 0.00001 0.00096 0.00024 0.00120 -3.13868 D78 0.00203 0.00001 0.00074 0.00018 0.00092 0.00295 D79 0.00183 -0.00001 0.00020 0.00004 0.00024 0.00207 D80 -3.13944 -0.00001 -0.00002 -0.00002 -0.00004 -3.13948 D81 -0.00004 -0.00001 -0.00039 -0.00011 -0.00050 -0.00054 D82 -3.14088 0.00000 0.00002 0.00002 0.00005 -3.14084 D83 3.13345 -0.00002 -0.00066 -0.00022 -0.00088 3.13257 D84 -0.00740 -0.00001 -0.00024 -0.00009 -0.00034 -0.00773 D85 -0.00144 0.00011 0.00151 0.00033 0.00184 0.00040 D86 3.13885 0.00002 -0.00040 0.00067 0.00027 3.13912 D87 -3.14039 0.00006 0.00029 -0.00028 0.00001 -3.14038 D88 -0.00009 -0.00003 -0.00162 0.00005 -0.00157 -0.00166 D89 -3.11392 -0.00003 -0.00512 0.00419 -0.00093 -3.11485 D90 0.02797 -0.00003 -0.00514 0.00415 -0.00099 0.02698 D91 0.02491 0.00002 -0.00385 0.00483 0.00098 0.02590 D92 -3.11638 0.00002 -0.00388 0.00479 0.00091 -3.11546 D93 -3.14159 0.00000 0.00007 0.00004 0.00011 -3.14148 D94 0.00123 0.00000 0.00023 0.00006 0.00029 0.00152 D95 -0.00033 0.00000 0.00030 0.00010 0.00040 0.00007 D96 -3.14069 0.00000 0.00046 0.00012 0.00058 -3.14011 D97 3.14075 0.00000 0.00002 -0.00001 0.00001 3.14076 D98 -0.00209 0.00001 -0.00014 -0.00003 -0.00017 -0.00226 D99 -0.00158 -0.00001 -0.00039 -0.00014 -0.00053 -0.00211 D100 3.13877 -0.00001 -0.00055 -0.00015 -0.00071 3.13806 D101 -3.14082 -0.00001 -0.00030 0.00021 -0.00009 -3.14091 D102 0.00256 -0.00000 -0.00060 0.00056 -0.00004 0.00252 D103 0.00048 -0.00000 -0.00027 0.00025 -0.00002 0.00046 D104 -3.13933 -0.00000 -0.00058 0.00060 0.00003 -3.13931 D105 3.14107 0.00001 0.00028 -0.00013 0.00015 3.14123 D106 0.00018 0.00001 0.00051 -0.00001 0.00050 0.00067 D107 -0.00023 0.00000 0.00026 -0.00017 0.00009 -0.00014 D108 -3.14112 0.00001 0.00048 -0.00005 0.00043 -3.14069 D109 -0.00034 -0.00000 0.00004 -0.00018 -0.00014 -0.00048 D110 -3.14121 0.00000 0.00003 0.00006 0.00009 -3.14112 D111 3.13950 -0.00000 0.00034 -0.00053 -0.00018 3.13931 D112 -0.00137 0.00000 0.00034 -0.00029 0.00005 -0.00133 D113 -0.00015 -0.00000 -0.00001 0.00002 0.00001 -0.00014 D114 -3.14125 -0.00000 -0.00015 0.00005 -0.00010 -3.14134 D115 3.14074 -0.00000 -0.00024 -0.00010 -0.00034 3.14039 D116 -0.00036 -0.00001 -0.00038 -0.00007 -0.00045 -0.00081 D117 -0.00004 0.00000 0.00021 0.00002 0.00023 0.00019 D118 -3.14124 -0.00000 -0.00003 0.00006 0.00003 -3.14122 D119 3.14083 -0.00000 0.00021 -0.00021 0.00000 3.14083 D120 -0.00037 -0.00001 -0.00003 -0.00018 -0.00020 -0.00057 D121 0.00029 -0.00000 -0.00022 0.00005 -0.00017 0.00012 D122 3.14149 0.00000 0.00002 0.00002 0.00004 3.14153 D123 3.14139 -0.00000 -0.00009 0.00002 -0.00006 3.14133 D124 -0.00060 0.00000 0.00015 -0.00001 0.00014 -0.00046 Item Value Threshold Converged? Maximum Force 0.000516 0.000002 NO RMS Force 0.000107 0.000001 NO Maximum Displacement 0.074424 0.000006 NO RMS Displacement 0.016389 0.000004 NO Predicted change in Energy=-1.267972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750819 -1.701150 2.561663 2 9 0 -3.564407 -1.134942 1.728761 3 9 0 -6.998909 -1.092921 -1.443274 4 8 0 -0.864779 0.295792 -1.250147 5 7 0 -2.135548 2.032096 0.741590 6 7 0 1.550969 -1.019928 0.227259 7 7 0 -1.833259 2.739988 -0.366937 8 7 0 -3.515783 3.729618 0.757505 9 7 0 8.659277 0.912450 -1.677638 10 6 0 -1.554890 -0.207181 -0.135160 11 6 0 -0.884097 -1.560226 0.255650 12 6 0 -1.433940 0.799031 1.032074 13 6 0 -3.029955 -0.450812 -0.476030 14 6 0 -0.801661 -2.505237 -0.944245 15 6 0 0.479745 -1.381645 0.865647 16 6 0 -3.962406 -0.898510 0.460258 17 6 0 -3.507846 -0.232954 -1.769754 18 6 0 2.651022 -0.965618 1.052970 19 6 0 -5.297119 -1.121816 0.167253 20 6 0 -4.838991 -0.443186 -2.115019 21 6 0 -3.140245 2.632527 1.395699 22 6 0 2.402348 -1.304158 2.360085 23 6 0 -5.712530 -0.884623 -1.134136 24 6 0 3.947810 -0.566639 0.488166 25 6 0 -2.690849 3.745707 -0.314270 26 6 0 5.111685 -0.522592 1.270257 27 6 0 4.032764 -0.218882 -0.867740 28 6 0 6.323718 -0.143212 0.719293 29 6 0 5.239923 0.162009 -1.430547 30 6 0 6.394803 0.202077 -0.638079 31 6 0 7.643101 0.593698 -1.211183 32 1 0 -1.525364 -2.011823 1.018796 33 1 0 -0.376766 1.030151 1.186171 34 1 0 -1.850010 0.392963 1.954010 35 1 0 -0.146812 -2.088039 -1.710678 36 1 0 -1.792679 -2.666100 -1.376256 37 1 0 -0.401372 -3.472991 -0.631326 38 1 0 -1.066200 1.249709 -1.306273 39 1 0 -2.801702 0.104248 -2.520130 40 1 0 -5.984197 -1.468247 0.929983 41 1 0 -5.197515 -0.270967 -3.123545 42 1 0 -3.553158 2.246636 2.317431 43 1 0 3.085009 -1.343465 3.196859 44 1 0 -2.712122 4.513533 -1.075560 45 1 0 5.077685 -0.788054 2.321620 46 1 0 3.133907 -0.251729 -1.472880 47 1 0 7.217535 -0.113070 1.333102 48 1 0 5.294585 0.429300 -2.480520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.431195 0.000000 3 F 8.744584 4.675401 0.000000 4 O 4.596502 4.267187 6.292327 0.000000 5 N 5.057757 3.611962 6.179939 2.932000 0.000000 6 N 2.560028 5.332430 8.711856 3.122449 4.813502 7 N 5.914208 4.733276 6.521782 2.773465 1.349563 8 N 7.138075 4.960810 6.342908 4.780131 2.187894 9 N 9.345923 12.853553 15.787819 9.553568 11.119106 10 C 3.849816 2.893631 5.668602 1.404433 2.473907 11 C 2.830284 3.087877 6.363619 2.390105 3.834977 12 C 3.655642 2.960491 6.377751 2.405354 1.448131 13 C 5.008510 2.369551 4.135271 2.417574 2.906440 14 C 3.917670 4.081107 6.375700 2.818390 5.020825 15 C 1.747007 4.142582 7.832289 3.016310 4.302182 16 C 5.222511 1.350334 3.589092 3.734587 3.464825 17 C 6.249240 3.613363 3.610215 2.745062 3.649727 18 C 2.535336 6.254352 9.968380 4.388207 5.656368 19 C 6.530419 2.332545 2.343230 4.864594 4.502505 20 C 7.395931 4.108252 2.353432 4.133818 4.647133 21 C 5.939748 3.805872 6.068609 4.199831 1.340817 22 C 1.710492 6.002447 10.143658 5.125206 5.860258 23 C 7.490028 3.587934 1.339301 4.990744 4.982007 24 C 3.975834 7.635146 11.128257 5.189078 6.620038 25 C 7.055801 5.362631 6.576196 4.014015 2.087980 26 C 4.698285 8.709751 12.423970 6.537608 7.702487 27 C 4.972835 8.080717 11.081200 4.939337 6.760542 28 C 6.072783 9.988871 13.530374 7.466318 8.734509 29 C 6.289766 9.443491 12.303009 6.108832 7.912837 30 C 6.761300 10.323537 13.480240 7.285941 8.832856 31 C 8.185612 11.714935 14.740658 8.513183 10.074934 32 H 2.767302 2.330379 6.071727 3.302963 4.099079 33 H 3.259361 3.891412 7.434662 2.590962 2.072405 34 H 3.393945 2.307463 6.345120 3.353617 2.058701 35 H 4.382730 4.941466 6.929141 2.531840 5.190781 36 H 4.786201 3.889035 5.439138 3.106398 5.164870 37 H 3.829117 4.587076 7.060558 3.847260 5.932811 38 H 5.193270 4.597720 6.379947 0.976565 2.439135 39 H 6.457901 4.491145 4.495484 2.324052 3.846971 40 H 6.933762 2.569926 2.608229 5.837229 5.205765 41 H 8.351628 5.192145 2.596910 4.754307 5.442335 42 H 5.845415 3.432452 6.096617 4.874503 2.130473 43 H 2.445374 6.812747 11.103108 6.169591 6.684083 44 H 7.990222 6.363637 7.067113 4.607874 3.129218 45 H 4.428672 8.669346 12.653517 7.017486 7.904459 46 H 4.904841 7.476495 10.167715 4.042137 6.155233 47 H 6.771246 10.837483 14.518115 8.494948 9.614146 48 H 7.113947 9.932102 12.430730 6.282469 8.255776 6 7 8 9 10 6 N 0.000000 7 N 5.093431 0.000000 8 N 6.965007 2.252693 0.000000 9 N 7.608598 10.730850 12.731789 0.000000 10 C 3.230830 2.969346 4.487799 10.390477 0.000000 11 C 2.494449 4.447512 5.929593 10.046279 1.559944 12 C 3.586924 2.425696 3.605246 10.451241 1.545809 13 C 4.669408 3.409573 4.385617 11.829645 1.533416 14 C 3.018846 5.376789 7.009695 10.086020 2.550104 15 C 1.298422 4.884373 6.488524 8.867690 2.553569 16 C 5.519632 4.296066 4.659119 12.928924 2.574606 17 C 5.495362 3.689244 4.699902 12.221265 2.546881 18 C 1.376540 5.988023 7.756418 6.861669 4.435828 19 C 6.849109 5.215095 5.201727 14.224024 3.864232 20 C 6.830116 4.714108 5.235892 13.573220 3.841987 21 C 6.059140 2.196963 1.323604 12.313927 3.594555 22 C 2.313996 6.460041 7.932933 7.769538 4.805136 23 C 7.391219 5.364246 5.449332 14.493919 4.329301 24 C 2.453241 6.714592 8.616008 5.392247 5.549545 25 C 6.402934 1.322765 1.352581 11.777584 4.116772 26 C 3.743513 7.845832 9.632103 4.830615 6.820403 27 C 2.828428 6.589077 8.672522 4.831198 5.635484 28 C 4.877484 8.719461 10.574310 3.509208 7.925064 29 C 4.213511 7.603101 9.704524 3.509444 6.927035 30 C 5.069993 8.614842 10.611829 2.590976 7.976091 31 C 6.464284 9.752985 11.757143 1.162668 9.295282 32 H 3.327794 4.959311 6.082284 10.933848 2.142246 33 H 2.972961 2.730761 4.162247 9.479733 2.159834 34 H 4.067504 3.300848 3.916591 11.131211 2.193604 35 H 2.789072 5.287683 7.161496 9.303292 2.828881 36 H 4.057232 5.499651 6.958968 11.051708 2.764624 37 H 3.250588 6.381324 7.969063 10.120387 3.498899 38 H 3.788476 1.921370 4.050874 9.738406 1.932060 39 H 5.268555 3.538538 4.939242 11.520288 2.709172 40 H 7.581130 6.051572 5.756789 15.063158 4.726899 41 H 7.571715 5.289892 5.821980 13.982196 4.712031 42 H 6.410255 3.226031 2.152673 12.918366 4.003685 43 H 3.358046 7.318783 8.675083 7.740953 5.824272 44 H 7.105666 2.102382 2.149540 11.943158 4.950625 45 H 4.108264 8.211976 9.833794 5.631481 7.096775 46 H 2.446691 5.903068 8.064993 5.650394 4.876094 47 H 5.844249 9.640900 11.414976 3.492115 8.894947 48 H 4.842210 7.785414 9.949849 3.492736 7.267815 11 12 13 14 15 11 C 0.000000 12 C 2.543866 0.000000 13 C 2.524056 2.526607 0.000000 14 C 1.529571 3.901768 3.066787 0.000000 15 C 1.504677 2.906068 3.870987 2.485995 0.000000 16 C 3.155269 3.098670 1.395182 3.813727 4.486699 17 C 3.570430 3.635425 1.396269 3.628798 4.915863 18 C 3.672376 4.449869 5.905621 4.275548 2.218696 19 C 4.435626 4.400195 2.450325 4.833056 5.824725 20 C 4.744369 4.800173 2.441097 4.682179 6.168794 21 C 4.895824 2.530891 3.608672 6.110722 5.431285 22 C 3.910875 4.572103 6.187217 4.756770 2.436340 23 C 5.069685 5.082664 2.795980 5.174851 6.526134 24 C 4.938482 5.578901 7.045019 5.326109 3.582486 25 C 5.634012 3.474962 4.213305 6.560503 6.142850 26 C 6.168916 6.681963 8.327123 6.618350 4.728272 27 C 5.218882 5.876249 7.077374 5.348358 4.120752 28 C 7.360400 7.820928 9.434755 7.688793 5.975546 29 C 6.581260 7.142181 8.347307 6.622041 5.505876 30 C 7.542337 8.027141 9.448735 7.694958 6.305337 31 C 8.916507 9.352382 10.749213 8.999370 7.715496 32 H 1.094329 2.812371 2.633449 2.149589 2.107377 33 H 2.798805 1.093060 3.463463 4.149479 2.579361 34 H 2.762673 1.089941 2.830074 4.230660 3.124344 35 H 2.165322 4.185040 3.537991 1.091009 2.743906 36 H 2.170621 4.235077 2.692352 1.092990 3.440911 37 H 2.162965 4.699283 4.008382 1.093022 2.718644 38 H 3.220016 2.409608 2.727162 3.781622 3.745825 39 H 3.761999 3.869322 2.130385 3.645955 4.943608 40 H 5.145309 5.084860 3.426308 5.607741 6.464842 41 H 5.629096 5.707762 3.426368 5.391182 7.026986 42 H 5.085963 2.870328 3.918340 6.386670 5.615728 43 H 4.944845 5.449540 7.188861 5.796952 3.496199 44 H 6.481076 4.457959 5.010507 7.275317 6.979214 45 H 6.356676 6.825176 8.583379 6.941275 4.859347 46 H 4.565560 5.314520 6.247122 4.565791 3.713488 47 H 8.300097 8.704630 10.411440 8.672732 6.872090 48 H 7.044215 7.599216 8.607587 6.938001 6.136697 16 17 18 19 20 16 C 0.000000 17 C 2.371191 0.000000 18 C 6.640274 6.814413 0.000000 19 C 1.384621 2.782728 7.998864 0.000000 20 C 2.758220 1.391169 8.149195 2.424704 0.000000 21 C 3.744225 4.285581 6.826630 4.500697 4.966980 22 C 6.654621 7.289269 1.372952 8.007718 8.555981 23 C 2.367534 2.385228 8.645171 1.386521 1.385665 24 C 7.917224 7.797202 1.469643 9.267142 9.165134 25 C 4.877038 4.314587 7.252691 5.542318 5.040242 26 C 9.117925 9.144500 2.509652 10.484221 10.511059 27 C 8.133156 7.594381 2.481120 9.430441 8.961811 28 C 10.317069 10.142142 3.778411 11.675027 11.520823 29 C 9.454243 8.763248 3.760560 10.734544 10.120241 30 C 10.473272 9.976592 4.270721 11.794163 11.348825 31 C 11.819822 11.195489 5.699010 13.126019 12.557654 32 H 2.736897 3.856245 4.305567 3.967792 4.823023 33 H 4.135638 4.487381 3.628820 5.466171 5.742824 34 H 2.891611 4.123907 4.787160 4.167687 5.117631 35 H 4.548264 3.839450 4.089677 5.566496 4.988544 36 H 3.347369 3.002805 5.342215 4.128963 3.842803 37 H 4.527744 4.630770 4.294285 5.489452 5.574363 38 H 4.015407 2.893914 4.928635 5.069131 4.213540 39 H 3.351936 1.084162 6.606350 3.866829 2.148102 40 H 2.152412 3.866115 8.650708 1.083442 3.410906 41 H 3.842259 2.165450 8.917698 3.400474 1.084123 42 H 3.675393 4.780743 7.099949 4.360175 5.341827 43 H 7.573178 8.328638 2.219768 8.915587 9.582083 44 H 5.762999 4.862533 7.957076 6.323287 5.493006 45 H 9.230391 9.526742 2.744029 10.601379 10.869368 46 H 7.383292 6.648410 2.668846 8.633034 8.001006 47 H 11.241435 11.165836 4.653854 12.609256 12.544255 48 H 9.803222 8.855877 4.628151 11.027278 10.177632 21 22 23 24 25 21 C 0.000000 22 C 6.866430 0.000000 23 C 5.038556 8.845158 0.000000 24 C 7.829356 2.537020 9.800773 0.000000 25 C 2.089287 7.654670 5.589516 7.956886 0.000000 26 C 8.835432 3.023091 11.093953 1.402930 9.033750 27 C 8.043989 3.775571 9.771639 1.402367 7.825042 28 C 9.885790 4.406488 12.200661 2.424386 9.871898 29 C 9.182502 4.956851 11.006340 2.425271 8.774173 30 C 10.047909 5.215116 12.166120 2.801272 9.757625 31 C 11.279770 6.619766 13.437419 4.229579 10.841132 32 H 4.931519 4.210316 4.841287 5.685575 6.023668 33 H 3.201301 3.814518 6.125402 4.662500 3.870471 34 H 2.644251 4.596484 5.107634 6.056753 4.134368 35 H 6.394839 4.866600 5.723445 4.890348 6.515725 36 H 6.129855 5.780431 4.312484 6.390385 6.560930 37 H 6.991967 4.638235 5.929659 5.349349 7.579698 38 H 3.676207 5.656434 5.115993 5.626671 3.139038 39 H 4.673385 7.272018 3.372204 7.419963 4.258913 40 H 5.012115 8.509186 2.162176 9.982628 6.291233 41 H 5.752060 9.428446 2.144659 9.837116 5.505367 42 H 1.081202 6.933830 5.136241 8.217375 3.149069 43 H 7.603057 1.080630 9.816554 2.947016 8.460983 44 H 3.135059 8.473901 6.176242 8.521038 1.081468 45 H 8.949418 2.724935 11.330503 2.164993 9.372995 46 H 7.477477 4.041585 8.875513 2.146465 7.158887 47 H 10.715682 5.065512 13.185945 3.407454 10.760116 48 H 9.540736 5.899269 11.166724 3.408635 8.913942 26 27 28 29 30 26 C 0.000000 27 C 2.413989 0.000000 28 C 1.384382 2.787987 0.000000 29 C 2.789169 1.385302 2.426846 0.000000 30 C 2.411075 2.410224 1.402405 1.401198 0.000000 31 C 3.716411 3.716554 2.451642 2.451477 1.428308 32 H 6.806722 6.137299 8.074000 7.516245 8.389018 33 H 5.704487 5.022210 6.818448 6.256842 7.061709 34 H 7.054854 6.553141 8.283830 7.859753 8.644785 35 H 6.244069 4.655443 7.180172 5.844494 7.013403 36 H 7.698630 6.339026 8.753981 7.580148 8.706676 37 H 6.535647 5.505150 7.624856 6.758417 7.726200 38 H 6.924292 5.324331 7.788070 6.400447 7.563767 39 H 8.796685 7.038802 9.686506 8.115311 9.387619 40 H 11.141304 10.253400 12.380826 11.584934 12.589219 41 H 11.209300 9.502074 12.145885 10.582713 11.865207 42 H 9.156675 8.588964 10.286791 9.783214 10.577201 43 H 2.914283 4.322487 4.250667 5.321935 5.296243 44 H 9.595696 8.242114 10.322460 9.071758 10.085441 45 H 1.084891 3.404090 2.129758 3.873976 3.387474 46 H 3.392607 1.084075 3.871989 2.146690 3.396510 47 H 2.146220 3.872683 1.084703 3.409453 2.159112 48 H 3.874001 2.147881 3.409647 1.084840 2.157938 31 32 33 34 35 31 C 0.000000 32 H 9.788886 0.000000 33 H 8.381889 3.255902 0.000000 34 H 10.008891 2.600580 1.779335 0.000000 35 H 8.253724 3.058798 4.262361 4.741961 0.000000 36 H 9.984362 2.497161 4.715201 4.522370 1.776196 37 H 9.032593 2.474120 4.856149 4.871151 1.774230 38 H 8.734490 4.031671 2.595342 3.460898 3.485596 39 H 10.537876 4.316341 4.524852 4.583340 3.536916 40 H 13.947740 4.492722 6.144176 4.648035 6.436792 41 H 13.011002 5.802953 6.595921 6.117855 5.550454 42 H 11.854937 4.892123 3.584557 2.543401 6.827756 43 H 6.630206 5.142586 4.654117 5.377199 5.923088 44 H 11.073127 6.955214 4.764795 5.186582 7.110903 45 H 4.579442 6.840702 5.860559 7.037251 6.726422 46 H 4.595222 5.569128 4.586784 6.082650 3.767187 47 H 2.674698 8.952225 7.681273 9.102856 8.209672 48 H 2.674653 8.044626 6.780108 8.409021 6.044705 36 37 38 39 40 36 H 0.000000 37 H 1.772492 0.000000 38 H 3.983244 4.816788 0.000000 39 H 3.162500 4.703807 2.407800 0.000000 40 H 4.931776 6.133890 6.047712 4.950181 0.000000 41 H 4.514708 6.282284 4.762635 2.498962 4.299237 42 H 6.393558 7.165406 4.506667 5.343829 4.651378 43 H 6.815760 5.598636 6.650961 8.332659 9.349052 44 H 7.244511 8.325952 3.662627 4.640755 7.107065 45 H 8.025163 6.778557 7.420337 9.291043 11.169805 46 H 5.487237 4.856227 4.463515 6.037790 9.507548 47 H 9.748977 8.555454 8.800212 10.736841 13.277226 48 H 7.812184 7.147820 6.520086 8.102907 11.934955 41 42 43 44 45 41 H 0.000000 42 H 6.216627 0.000000 43 H 10.473679 7.597859 0.000000 44 H 5.767396 4.166360 9.282495 0.000000 45 H 11.640315 9.148814 2.246171 10.016424 0.000000 46 H 8.493388 8.082395 4.795909 7.552591 4.296993 47 H 13.191668 11.070002 4.697365 11.216292 2.451883 48 H 10.535085 10.227688 6.344885 9.097375 4.958785 46 47 48 46 H 0.000000 47 H 4.956691 0.000000 48 H 2.479450 4.305301 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760551 0.0623325 0.0596330 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4180504688 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000227 0.000819 0.001346 Rot= 1.000000 -0.000521 0.000024 -0.000003 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41448267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2809 2620. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3629 227. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091620 A.U. after 9 cycles NFock= 9 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 -0.000008200 -0.000005790 0.000000943 2 9 0.000009105 -0.000006584 0.000005005 3 9 0.000011915 0.000002679 0.000004062 4 8 0.000000068 0.000007702 0.000010216 5 7 0.000003231 -0.000009532 -0.000009362 6 7 -0.000000958 -0.000005123 0.000015647 7 7 0.000003942 -0.000010706 0.000001847 8 7 0.000002678 -0.000017176 0.000004930 9 7 -0.000011564 -0.000000467 0.000004729 10 6 0.000003584 0.000005130 -0.000004991 11 6 0.000002009 0.000001137 -0.000010719 12 6 -0.000001481 0.000008425 -0.000001962 13 6 -0.000000644 0.000001124 -0.000001116 14 6 -0.000000810 0.000003032 -0.000005157 15 6 0.000013744 0.000001204 -0.000007803 16 6 -0.000001603 0.000001691 -0.000008173 17 6 0.000000904 -0.000002397 0.000001368 18 6 -0.000001604 0.000004018 -0.000008483 19 6 0.000005067 0.000000821 -0.000001538 20 6 0.000001401 -0.000000405 0.000005956 21 6 0.000001277 0.000026577 -0.000002333 22 6 -0.000001277 -0.000003869 -0.000000761 23 6 -0.000017711 -0.000000102 -0.000008845 24 6 0.000003122 -0.000000985 -0.000006181 25 6 -0.000004599 -0.000001692 0.000020923 26 6 0.000000185 0.000004178 -0.000013714 27 6 -0.000002422 -0.000000013 0.000002461 28 6 -0.000011826 -0.000003064 -0.000005406 29 6 0.000003812 -0.000001452 0.000018549 30 6 0.000000989 0.000003095 -0.000003982 31 6 0.000018167 0.000006666 -0.000006388 32 1 -0.000005822 -0.000004794 0.000004512 33 1 0.000001301 -0.000003243 -0.000000998 34 1 -0.000002949 -0.000005623 0.000002565 35 1 -0.000001296 0.000004871 0.000003188 36 1 -0.000004033 0.000003046 -0.000003258 37 1 0.000000353 -0.000000249 -0.000002906 38 1 -0.000004382 -0.000001963 0.000000137 39 1 0.000004207 0.000003306 0.000003727 40 1 0.000000004 -0.000000986 -0.000002741 41 1 -0.000001730 0.000002904 0.000002687 42 1 -0.000003670 -0.000002584 0.000003647 43 1 -0.000006401 -0.000005165 -0.000005551 44 1 -0.000001135 0.000000848 0.000006980 45 1 0.000007507 -0.000000504 -0.000000074 46 1 -0.000007710 -0.000001876 0.000002675 47 1 0.000002556 0.000000036 -0.000004669 48 1 0.000002699 0.000003852 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026577 RMS 0.000006429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031030 RMS 0.000005759 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.27D-05 DEPred=-1.27D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 8.4090D-02 1.7203D-01 Trust test= 1.01D+00 RLast= 5.73D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00037 0.00078 0.00279 0.00357 0.00398 Eigenvalues --- 0.00549 0.00982 0.01170 0.01385 0.01499 Eigenvalues --- 0.01707 0.01804 0.01889 0.02060 0.02073 Eigenvalues --- 0.02134 0.02144 0.02153 0.02174 0.02185 Eigenvalues --- 0.02188 0.02200 0.02212 0.02214 0.02238 Eigenvalues --- 0.02245 0.02268 0.02276 0.02288 0.02434 Eigenvalues --- 0.02480 0.02520 0.02803 0.03843 0.04426 Eigenvalues --- 0.04723 0.04885 0.05047 0.05473 0.05586 Eigenvalues --- 0.05687 0.05849 0.06023 0.06285 0.06381 Eigenvalues --- 0.07000 0.08135 0.09217 0.09332 0.11713 Eigenvalues --- 0.13157 0.14674 0.15782 0.15987 0.15996 Eigenvalues --- 0.16000 0.16002 0.16006 0.16011 0.16013 Eigenvalues --- 0.16055 0.16088 0.16400 0.16567 0.16954 Eigenvalues --- 0.17618 0.18091 0.19343 0.20898 0.22010 Eigenvalues --- 0.22381 0.22685 0.23422 0.23503 0.24035 Eigenvalues --- 0.24285 0.24511 0.24610 0.24875 0.24978 Eigenvalues --- 0.25052 0.25329 0.25955 0.26188 0.26530 Eigenvalues --- 0.27714 0.27884 0.29085 0.29722 0.30901 Eigenvalues --- 0.32033 0.32974 0.33824 0.34448 0.34476 Eigenvalues --- 0.34514 0.34628 0.34762 0.35117 0.35318 Eigenvalues --- 0.35406 0.35421 0.35470 0.35487 0.35534 Eigenvalues --- 0.35575 0.35658 0.35894 0.36038 0.36474 Eigenvalues --- 0.36906 0.41179 0.41652 0.42331 0.42771 Eigenvalues --- 0.42939 0.44094 0.45068 0.45836 0.46571 Eigenvalues --- 0.46868 0.46977 0.47427 0.47649 0.47856 Eigenvalues --- 0.48296 0.48916 0.49747 0.51945 0.52955 Eigenvalues --- 0.53315 0.56004 0.56262 0.57297 0.61607 Eigenvalues --- 0.64572 0.65063 1.26591 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-7.63117710D-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=T Rises=F RFO-DIIS coefs: 0.24692 -0.00198 0.59806 0.15700 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00236091 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000433 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00001 0.00003 0.00002 3.30139 R2 3.23236 0.00001 0.00000 0.00001 0.00001 3.23237 R3 2.55176 0.00001 0.00001 0.00002 0.00003 2.55179 R4 2.53091 -0.00001 -0.00002 -0.00002 -0.00004 2.53088 R5 2.65399 -0.00001 -0.00001 -0.00002 -0.00004 2.65396 R6 1.84544 -0.00000 0.00000 0.00000 0.00000 1.84544 R7 2.55031 -0.00001 -0.00001 -0.00001 -0.00002 2.55028 R8 2.73657 -0.00001 0.00001 -0.00001 -0.00000 2.73657 R9 2.53378 0.00001 0.00000 0.00002 0.00002 2.53380 R10 2.45366 -0.00002 -0.00002 -0.00002 -0.00004 2.45363 R11 2.60128 -0.00001 -0.00001 0.00000 -0.00000 2.60128 R12 2.49966 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50125 -0.00002 -0.00002 -0.00002 -0.00004 2.50121 R14 2.55601 -0.00001 -0.00002 0.00000 -0.00002 2.55599 R15 2.19712 -0.00001 -0.00001 -0.00000 -0.00001 2.19712 R16 2.94787 -0.00000 -0.00002 0.00002 0.00001 2.94787 R17 2.92116 -0.00001 -0.00001 -0.00000 -0.00002 2.92114 R18 2.89774 -0.00001 -0.00004 0.00001 -0.00003 2.89771 R19 2.89047 -0.00001 -0.00002 0.00000 -0.00002 2.89045 R20 2.84343 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06798 0.00001 0.00002 -0.00000 0.00002 2.06800 R22 2.06558 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05969 0.00000 0.00001 -0.00000 0.00001 2.05970 R24 2.63651 -0.00001 -0.00001 -0.00001 -0.00002 2.63649 R25 2.63857 -0.00001 -0.00002 0.00001 -0.00001 2.63856 R26 2.06171 -0.00000 -0.00001 -0.00000 -0.00001 2.06170 R27 2.06545 0.00000 0.00001 -0.00000 0.00001 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00001 2.61655 R30 2.62893 0.00000 0.00000 -0.00001 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59450 0.00001 0.00001 -0.00000 0.00001 2.59451 R33 2.77722 0.00001 0.00001 0.00001 0.00002 2.77724 R34 2.62015 0.00000 -0.00000 0.00001 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61853 -0.00000 -0.00000 0.00001 0.00000 2.61853 R37 2.04870 -0.00000 -0.00001 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00001 -0.00000 0.00000 2.04318 R39 2.04209 -0.00001 -0.00002 -0.00000 -0.00002 2.04207 R40 2.65115 0.00000 -0.00000 0.00001 0.00001 2.65116 R41 2.65009 -0.00001 -0.00003 0.00001 -0.00001 2.65008 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04367 R43 2.61610 -0.00000 0.00000 -0.00001 -0.00001 2.61610 R44 2.05015 0.00000 0.00001 -0.00000 0.00000 2.05015 R45 2.61784 0.00000 0.00001 -0.00001 0.00000 2.61784 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65016 -0.00001 -0.00002 0.00000 -0.00002 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64788 -0.00001 -0.00002 -0.00000 -0.00002 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69911 0.00001 0.00002 -0.00000 0.00001 2.69912 A1 1.56376 -0.00001 -0.00001 -0.00001 -0.00002 1.56373 A2 1.86932 -0.00000 -0.00003 0.00000 -0.00003 1.86929 A3 2.09772 -0.00001 0.00005 -0.00001 0.00003 2.09776 A4 1.91098 -0.00000 -0.00002 0.00001 -0.00001 1.91097 A5 2.27376 0.00001 -0.00002 0.00001 -0.00001 2.27375 A6 1.95560 0.00001 0.00002 0.00002 0.00004 1.95564 A7 1.79352 -0.00001 0.00001 -0.00002 -0.00001 1.79351 A8 1.79146 -0.00000 0.00000 -0.00001 -0.00001 1.79145 A9 1.87363 0.00001 0.00001 -0.00001 0.00000 1.87364 A10 1.90489 -0.00001 -0.00002 -0.00000 -0.00002 1.90487 A11 1.93168 0.00000 0.00003 0.00002 0.00005 1.93173 A12 1.91960 0.00001 0.00003 0.00001 0.00003 1.91964 A13 1.90872 -0.00001 -0.00006 -0.00002 -0.00008 1.90864 A14 1.92468 0.00001 0.00001 0.00000 0.00001 1.92469 A15 1.94178 -0.00001 -0.00002 -0.00002 -0.00004 1.94173 A16 1.96967 0.00000 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-3.14011 0.00000 0.00004 0.00000 0.00004 -3.14007 D97 3.14076 0.00000 -0.00001 0.00000 -0.00000 3.14076 D98 -0.00226 -0.00000 -0.00003 -0.00000 -0.00003 -0.00228 D99 -0.00211 0.00000 -0.00000 0.00001 0.00001 -0.00210 D100 3.13806 -0.00000 -0.00002 -0.00000 -0.00002 3.13804 D101 -3.14091 0.00000 -0.00022 0.00002 -0.00020 -3.14110 D102 0.00252 0.00000 -0.00051 0.00002 -0.00049 0.00203 D103 0.00046 -0.00000 -0.00022 -0.00000 -0.00022 0.00023 D104 -3.13931 -0.00000 -0.00051 -0.00001 -0.00051 -3.13982 D105 3.14123 -0.00000 0.00017 -0.00003 0.00014 3.14137 D106 0.00067 -0.00000 0.00012 -0.00002 0.00010 0.00077 D107 -0.00014 -0.00000 0.00017 -0.00001 0.00017 0.00003 D108 -3.14069 -0.00000 0.00012 -0.00000 0.00012 -3.14057 D109 -0.00048 0.00000 0.00011 0.00001 0.00013 -0.00035 D110 -3.14112 0.00000 -0.00003 0.00000 -0.00003 -3.14115 D111 3.13931 0.00000 0.00040 0.00002 0.00041 3.13973 D112 -0.00133 0.00000 0.00025 0.00000 0.00026 -0.00107 D113 -0.00014 0.00000 -0.00003 0.00001 -0.00002 -0.00016 D114 -3.14134 0.00000 -0.00008 0.00001 -0.00007 -3.14142 D115 3.14039 0.00000 0.00003 -0.00000 0.00003 3.14042 D116 -0.00081 0.00000 -0.00003 0.00001 -0.00002 -0.00083 D117 0.00019 -0.00000 0.00004 -0.00002 0.00002 0.00021 D118 -3.14122 -0.00000 -0.00003 -0.00002 -0.00004 -3.14126 D119 3.14083 -0.00000 0.00018 -0.00000 0.00018 3.14101 D120 -0.00057 -0.00000 0.00012 -0.00001 0.00011 -0.00046 D121 0.00012 0.00000 -0.00008 0.00001 -0.00008 0.00005 D122 3.14153 0.00000 -0.00002 0.00001 -0.00001 3.14152 D123 3.14133 0.00000 -0.00003 -0.00000 -0.00003 3.14130 D124 -0.00046 0.00000 0.00004 0.00000 0.00004 -0.00042 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.015641 0.000006 NO RMS Displacement 0.002361 0.000004 NO Predicted change in Energy=-3.753954D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750638 -1.701757 2.561195 2 9 0 -3.564289 -1.135893 1.728248 3 9 0 -6.998742 -1.092786 -1.443841 4 8 0 -0.864741 0.296562 -1.249824 5 7 0 -2.135711 2.031931 0.742521 6 7 0 1.550975 -1.019956 0.227033 7 7 0 -1.833766 2.740042 -0.365945 8 7 0 -3.515487 3.729818 0.759576 9 7 0 8.659413 0.911523 -1.678044 10 6 0 -1.554908 -0.206942 -0.135137 11 6 0 -0.884106 -1.560154 0.255094 12 6 0 -1.434094 0.798762 1.032538 13 6 0 -3.029921 -0.450563 -0.476177 14 6 0 -0.801630 -2.504570 -0.945253 15 6 0 0.479712 -1.381843 0.865221 16 6 0 -3.962328 -0.898844 0.459860 17 6 0 -3.507786 -0.232212 -1.769824 18 6 0 2.650959 -0.965718 1.052836 19 6 0 -5.296999 -1.122195 0.166714 20 6 0 -4.838890 -0.442471 -2.115224 21 6 0 -3.139904 2.632496 1.397303 22 6 0 2.402171 -1.304643 2.359833 23 6 0 -5.712418 -0.884457 -1.134576 24 6 0 3.947780 -0.566709 0.488098 25 6 0 -2.691054 3.745983 -0.312573 26 6 0 5.110804 -0.518265 1.271200 27 6 0 4.033617 -0.223372 -0.868870 28 6 0 6.322868 -0.139150 0.720131 29 6 0 5.240818 0.157267 -1.431762 30 6 0 6.394870 0.201583 -0.638336 31 6 0 7.643213 0.592964 -1.211519 32 1 0 -1.525409 -2.012102 1.018017 33 1 0 -0.376927 1.029811 1.186808 34 1 0 -1.850256 0.392282 1.954256 35 1 0 -0.146692 -2.086995 -1.711397 36 1 0 -1.792626 -2.665143 -1.377432 37 1 0 -0.401419 -3.472505 -0.632792 38 1 0 -1.066503 1.250423 -1.305718 39 1 0 -2.801640 0.105409 -2.520010 40 1 0 -5.984056 -1.469090 0.929250 41 1 0 -5.197414 -0.269851 -3.123679 42 1 0 -3.552505 2.246438 2.319107 43 1 0 3.084792 -1.344510 3.196598 44 1 0 -2.712508 4.514013 -1.073650 45 1 0 5.076125 -0.779777 2.323532 46 1 0 3.135389 -0.259512 -1.474759 47 1 0 7.216015 -0.105561 1.334735 48 1 0 5.296167 0.421056 -2.482585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430869 0.000000 3 F 8.744373 4.675412 0.000000 4 O 4.596368 4.267131 6.292369 0.000000 5 N 5.057570 3.612146 6.180057 2.931946 0.000000 6 N 2.560020 5.332262 8.711761 3.122500 4.813667 7 N 5.914125 4.733205 6.521458 2.773237 1.349551 8 N 7.137763 4.961436 6.343944 4.780313 2.187897 9 N 9.346073 12.853545 15.787651 9.553588 11.119763 10 C 3.849704 2.893573 5.668576 1.404413 2.473897 11 C 2.830290 3.087646 6.363457 2.390094 3.834993 12 C 3.655468 2.960512 6.377752 2.405316 1.448130 13 C 5.008368 2.369540 4.135258 2.417589 2.906477 14 C 3.917808 4.080830 6.375415 2.818348 5.020776 15 C 1.747019 4.142372 7.832151 3.016291 4.302248 16 C 5.222292 1.350347 3.589081 3.734577 3.464948 17 C 6.249117 3.613356 3.610212 2.745121 3.649768 18 C 2.535373 6.254154 9.968263 4.388136 5.656359 19 C 6.530188 2.332566 2.343220 4.864604 4.502645 20 C 7.395777 4.108250 2.353429 4.133878 4.647208 21 C 5.939420 3.806624 6.069634 4.200028 1.340829 22 C 1.710498 6.002168 10.143470 5.125056 5.860102 23 C 7.489846 3.587958 1.339282 4.990798 4.982132 24 C 3.975900 7.634994 11.128140 5.189024 6.620161 25 C 7.055612 5.362854 6.576445 4.014021 2.087966 26 C 4.698488 8.709053 12.423471 6.536562 7.700324 27 C 4.972818 8.081207 11.081490 4.940584 6.763400 28 C 6.072973 9.988277 13.529874 7.465406 8.732792 29 C 6.289784 9.443931 12.303235 6.109856 7.915494 30 C 6.761438 10.323488 13.480099 7.285937 8.833331 31 C 8.185762 11.714917 14.740508 8.513201 10.075527 32 H 2.767327 2.330065 6.071513 3.302956 4.099093 33 H 3.259111 3.891363 7.434660 2.590906 2.072428 34 H 3.393822 2.307446 6.345029 3.353586 2.058698 35 H 4.382768 4.941228 6.928971 2.531795 5.190709 36 H 4.786344 3.888785 5.438783 3.106276 5.164727 37 H 3.829404 4.586722 7.060137 3.847241 5.932796 38 H 5.193302 4.597650 6.379747 0.976566 2.439107 39 H 6.457800 4.491121 4.495496 2.324111 3.846954 40 H 6.933504 2.569959 2.608209 5.837232 5.205936 41 H 8.351495 5.192141 2.596895 4.754389 5.442401 42 H 5.844989 3.433571 6.098093 4.874768 2.130480 43 H 2.445330 6.812478 11.102914 6.169489 6.684048 44 H 7.990074 6.363772 7.067180 4.607838 3.129202 45 H 4.429036 8.668214 12.652805 7.015787 7.900371 46 H 4.904695 7.477499 10.168379 4.044855 6.160482 47 H 6.771495 10.836577 14.517384 8.493543 9.611159 48 H 7.113922 9.932920 12.431231 6.284265 8.260087 6 7 8 9 10 6 N 0.000000 7 N 5.093690 0.000000 8 N 6.965127 2.252696 0.000000 9 N 7.608536 10.731816 12.732359 0.000000 10 C 3.230892 2.969133 4.488035 10.390566 0.000000 11 C 2.494438 4.447384 5.929795 10.046142 1.559948 12 C 3.587089 2.425708 3.605246 10.451739 1.545801 13 C 4.669403 3.409237 4.386165 11.829636 1.533403 14 C 3.018789 5.376509 7.009925 10.085535 2.550061 15 C 1.298403 4.884453 6.488594 8.867651 2.553582 16 C 5.519546 4.295838 4.659829 12.928898 2.574572 17 C 5.495365 3.688836 4.700596 12.221181 2.546875 18 C 1.376538 5.988184 7.756231 6.861724 4.435801 19 C 6.849003 5.214843 5.202625 14.223944 3.864201 20 C 6.830082 4.713718 5.236780 13.573084 3.841973 21 C 6.059231 2.196954 1.323584 12.314356 3.594856 22 C 2.313962 6.460069 7.932546 7.769744 4.805028 23 C 7.391158 5.363928 5.450307 14.493806 4.329295 24 C 2.453215 6.714929 8.615928 5.392293 5.549543 25 C 6.403137 1.322766 1.352573 11.778445 4.116786 26 C 3.743577 7.843715 9.629168 4.830627 6.819562 27 C 2.828261 6.592491 8.675744 4.831225 5.636510 28 C 4.877492 8.717797 10.571835 3.509215 7.924357 29 C 4.213359 7.606341 9.707623 3.509466 6.927898 30 C 5.069944 8.615591 10.612152 2.590977 7.976156 31 C 6.464232 9.753874 11.757621 1.162664 9.295368 32 H 3.327784 4.959164 6.082503 10.933751 2.142250 33 H 2.973133 2.730991 4.162106 9.480338 2.159800 34 H 4.067689 3.300846 3.916555 11.131773 2.193596 35 H 2.788934 5.287413 7.161690 9.302671 2.828828 36 H 4.057169 5.499165 6.959208 11.051155 2.764518 37 H 3.250560 6.381110 7.969289 10.119828 3.498871 38 H 3.788817 1.921153 4.050970 9.738938 1.932023 39 H 5.268581 3.538088 4.939798 11.520176 2.709156 40 H 7.580997 6.051382 5.757713 15.063083 4.726869 41 H 7.571703 5.289488 5.822877 13.982030 4.712027 42 H 6.410274 3.226022 2.152655 12.918597 4.004095 43 H 3.358013 7.318982 8.674766 7.741331 5.824202 44 H 7.105904 2.102381 2.149524 11.944195 4.950582 45 H 4.108488 8.207862 9.828438 5.631435 7.095335 46 H 2.446373 5.909255 8.071007 5.650441 4.878139 47 H 5.844297 9.637858 11.410788 3.492090 8.893812 48 H 4.842004 7.790623 9.955137 3.492745 7.269259 11 12 13 14 15 11 C 0.000000 12 C 2.543892 0.000000 13 C 2.523979 2.526598 0.000000 14 C 1.529561 3.901752 3.066636 0.000000 15 C 1.504676 2.906146 3.870937 2.485995 0.000000 16 C 3.155108 3.098676 1.395171 3.813490 4.486571 17 C 3.570352 3.635428 1.396264 3.628609 4.915816 18 C 3.672388 4.449883 5.905562 4.275605 2.218710 19 C 4.435453 4.400201 2.450314 4.832781 5.824579 20 C 4.744252 4.800177 2.441087 4.681938 6.168710 21 C 4.896077 2.530893 3.609332 6.111018 5.431357 22 C 3.910860 4.571974 6.187086 4.756865 2.436324 23 C 5.069550 5.082683 2.795986 5.174596 6.526028 24 C 4.938456 5.579023 7.044973 5.326040 3.582480 25 C 5.634039 3.474965 4.213382 6.560458 6.142926 26 C 6.169032 6.680360 8.326424 6.619287 4.728383 27 C 5.218648 5.878433 7.078093 5.346898 4.120603 28 C 7.360434 7.819702 9.434130 7.689421 5.975602 29 C 6.581011 7.144140 8.347917 6.620668 5.505735 30 C 7.542243 8.027522 9.448718 7.694613 6.305316 31 C 8.916392 9.352841 10.749208 8.998944 7.715469 32 H 1.094339 2.812384 2.633359 2.149607 2.107387 33 H 2.798793 1.093063 3.463439 4.149447 2.579403 34 H 2.762717 1.089946 2.830018 4.230665 3.124463 35 H 2.165278 4.184994 3.537894 1.091005 2.743826 36 H 2.170611 4.234990 2.692123 1.092994 3.440911 37 H 2.162965 4.699305 4.008203 1.093023 2.718696 38 H 3.220053 2.409681 2.726995 3.781542 3.746008 39 H 3.761946 3.869305 2.130369 3.645804 4.943579 40 H 5.145120 5.084877 3.426300 5.607451 6.464673 41 H 5.628998 5.707771 3.426361 5.390957 7.026920 42 H 5.086319 2.870312 3.919250 6.387130 5.615779 43 H 4.944806 5.449505 7.188751 5.796978 3.496163 44 H 6.481058 4.457966 5.010463 7.275193 6.979298 45 H 6.357026 6.822126 8.582234 6.943189 4.859647 46 H 4.565130 5.318521 6.248578 4.562980 3.713187 47 H 8.300207 8.702501 10.410459 8.673883 6.872200 48 H 7.043853 7.602313 8.608667 6.935835 6.136488 16 17 18 19 20 16 C 0.000000 17 C 2.371180 0.000000 18 C 6.640155 6.814365 0.000000 19 C 1.384618 2.782721 7.998733 0.000000 20 C 2.758204 1.391168 8.149124 2.424691 0.000000 21 C 3.745069 4.286325 6.826411 4.501680 4.967879 22 C 6.654428 7.289154 1.372956 8.007514 8.555842 23 C 2.367540 2.385239 8.645082 1.386524 1.385667 24 C 7.917129 7.797151 1.469654 9.267028 9.165058 25 C 4.877213 4.314704 7.252694 5.542547 5.040426 26 C 9.117283 9.143837 2.509729 10.483654 10.510472 27 C 8.133691 7.595035 2.481084 9.430839 8.962298 28 C 10.316499 10.141513 3.778469 11.674501 11.520247 29 C 9.454707 8.763791 3.760544 10.734884 10.120638 30 C 10.473229 9.976524 4.270775 11.794079 11.348716 31 C 11.819796 11.195418 5.699069 13.125943 12.557535 32 H 2.736688 3.856149 4.305598 3.967562 4.822872 33 H 4.135610 4.487388 3.628798 5.466154 5.742834 34 H 2.891552 4.123854 4.787239 4.167611 5.117559 35 H 4.548092 3.839347 4.089633 5.566310 4.988412 36 H 3.347097 3.002481 5.342256 4.128644 3.842437 37 H 4.527438 4.630535 4.294454 5.489068 5.574034 38 H 4.015273 2.893694 4.928852 5.068971 4.213323 39 H 3.351917 1.084163 6.606313 3.866823 2.148118 40 H 2.152415 3.866106 8.650557 1.083440 3.410890 41 H 3.842242 2.165453 8.917649 3.400455 1.084122 42 H 3.676622 4.781743 7.099602 4.361622 5.343061 43 H 7.572996 8.328544 2.219777 8.915383 9.581955 44 H 5.763048 4.862487 7.957146 6.323365 5.493005 45 H 9.229360 9.525697 2.744207 10.600510 10.868479 46 H 7.384382 6.649781 2.668734 8.633877 8.002050 47 H 11.240555 11.164867 4.653932 12.608464 12.543383 48 H 9.804073 8.856883 4.628117 11.027946 10.178409 21 22 23 24 25 21 C 0.000000 22 C 6.866011 0.000000 23 C 5.039563 8.844998 0.000000 24 C 7.829229 2.537094 9.800687 0.000000 25 C 2.089257 7.654509 5.589749 7.957042 0.000000 26 C 8.832745 3.023278 11.093421 1.402933 9.031121 27 C 8.046796 3.775618 9.772044 1.402360 7.828567 28 C 9.883554 4.406685 12.200145 2.424394 9.869728 29 C 9.185143 4.956944 11.006674 2.425273 8.777588 30 C 10.048137 5.215302 12.166024 2.801316 9.758223 31 C 11.280126 6.619969 13.437320 4.229629 10.841896 32 H 4.931809 4.210326 4.841104 5.685576 6.023681 33 H 3.201086 3.814321 6.125415 4.662635 3.870519 34 H 2.644229 4.596431 5.107567 6.056939 4.134340 35 H 6.395071 4.866589 5.723297 4.890169 6.515682 36 H 6.130195 5.780522 4.312144 6.390297 6.560764 37 H 6.992255 4.638486 5.929291 5.349354 7.579679 38 H 3.676335 5.656529 5.115811 5.626970 3.139000 39 H 4.673964 7.271916 3.372224 7.419915 4.258965 40 H 5.013111 8.508960 2.162165 9.982498 6.291499 41 H 5.752934 9.428329 2.144645 9.837055 5.505550 42 H 1.081205 6.933253 5.137670 8.217097 3.149043 43 H 7.602689 1.080619 9.816396 2.947150 8.460957 44 H 3.135025 8.473812 6.176297 8.521282 1.081466 45 H 8.944531 2.725221 11.329701 2.165034 9.368064 46 H 7.482764 4.041536 8.876372 2.146430 7.165341 47 H 10.711953 5.065740 13.185165 3.407464 10.756303 48 H 9.545223 5.899344 11.167383 3.408634 8.919630 26 27 28 29 30 26 C 0.000000 27 C 2.413959 0.000000 28 C 1.384379 2.787954 0.000000 29 C 2.789131 1.385303 2.426796 0.000000 30 C 2.411085 2.410238 1.402396 1.401187 0.000000 31 C 3.716425 3.716583 2.451647 2.451498 1.428313 32 H 6.806980 6.136992 8.074165 7.515943 8.388964 33 H 5.702530 5.024857 6.817002 6.259177 7.062177 34 H 7.053512 6.555078 8.282841 7.861532 8.645230 35 H 6.244843 4.653807 7.180643 5.842958 7.012922 36 H 7.699461 6.337665 8.754522 7.578805 8.706289 37 H 6.537380 5.502922 7.626120 6.756363 7.725833 38 H 6.922997 5.326738 7.787027 6.402591 7.564228 39 H 8.795966 7.039538 9.685813 8.115916 9.387531 40 H 11.140777 10.253722 12.380341 11.585214 12.589133 41 H 11.208749 9.502540 12.145323 10.583085 11.865084 42 H 9.153940 8.591415 10.284491 9.785509 10.577248 43 H 2.914543 4.322644 4.250990 5.322170 5.296577 44 H 9.593037 8.245906 10.320252 9.075509 10.086173 45 H 1.084893 3.404092 2.129711 3.873940 3.387450 46 H 3.392567 1.084076 3.871957 2.146714 3.396531 47 H 2.146223 3.872650 1.084702 3.409398 2.159080 48 H 3.873962 2.147881 3.409594 1.084839 2.157909 31 32 33 34 35 31 C 0.000000 32 H 9.788811 0.000000 33 H 8.382449 3.255877 0.000000 34 H 10.009414 2.600602 1.779360 0.000000 35 H 8.253161 3.058786 4.262286 4.741937 0.000000 36 H 9.983879 2.497208 4.715105 4.522313 1.776201 37 H 9.032113 2.474127 4.856171 4.871194 1.774236 38 H 8.735003 4.031675 2.595549 3.460940 3.485539 39 H 10.537780 4.316278 4.524849 4.583284 3.536840 40 H 13.947666 4.492469 6.144163 4.647971 6.436586 41 H 13.010861 5.802819 6.595947 6.117787 5.550347 42 H 11.855100 4.892557 3.584213 2.543356 6.828116 43 H 6.630573 5.142552 4.654047 5.377226 5.923022 44 H 11.074050 6.955174 4.764900 5.186556 7.110797 45 H 4.579405 6.841289 5.856835 7.034546 6.728096 46 H 4.595267 5.568532 4.591586 6.086021 3.764007 47 H 2.674668 8.952525 7.678784 9.101041 8.210631 48 H 2.674655 8.044151 6.783732 8.411763 6.042331 36 37 38 39 40 36 H 0.000000 37 H 1.772507 0.000000 38 H 3.982970 4.816764 0.000000 39 H 3.162207 4.703629 2.407543 0.000000 40 H 4.931471 6.133472 6.047574 4.950173 0.000000 41 H 4.514353 6.281964 4.762420 2.498994 4.299211 42 H 6.394154 7.165847 4.506840 5.344610 4.652879 43 H 6.815793 5.598773 6.651149 8.332584 9.348818 44 H 7.244221 8.325861 3.662541 4.640656 7.107190 45 H 8.026922 6.781897 7.417887 9.289921 11.169009 46 H 5.484694 4.851933 4.468151 6.039374 9.508240 47 H 9.750023 8.557616 8.798341 10.735781 13.276502 48 H 7.810056 7.144511 6.523530 8.104043 11.935522 41 42 43 44 45 41 H 0.000000 42 H 6.217826 0.000000 43 H 10.473573 7.597277 0.000000 44 H 5.767385 4.166328 9.282564 0.000000 45 H 11.639490 9.143919 2.246457 10.011386 0.000000 46 H 8.494390 8.087097 4.795973 7.559453 4.296993 47 H 13.190818 11.066252 4.697716 11.212331 2.451820 48 H 10.535825 10.231680 6.345117 9.103640 4.958747 46 47 48 46 H 0.000000 47 H 4.956659 0.000000 48 H 2.479485 4.305238 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760246 0.0623292 0.0596367 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.4058362712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000005 -0.000141 0.000012 Rot= 1.000000 -0.000069 -0.000006 0.000011 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= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2270 1873. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2908 1149. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 7 cycles NFock= 7 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 -0.000001698 -0.000003258 -0.000006027 2 9 0.000000015 -0.000003070 -0.000001297 3 9 -0.000001004 0.000001083 0.000000043 4 8 -0.000000016 0.000001907 -0.000001952 5 7 -0.000003281 -0.000002967 0.000006462 6 7 0.000000600 -0.000001507 -0.000000846 7 7 0.000001823 0.000002827 0.000004493 8 7 0.000004489 -0.000003465 0.000002544 9 7 -0.000002663 0.000001567 0.000001080 10 6 0.000001698 -0.000001796 0.000004484 11 6 0.000000590 0.000000307 -0.000002477 12 6 -0.000000505 -0.000000252 -0.000001123 13 6 -0.000001570 0.000001718 -0.000006558 14 6 -0.000000050 0.000000126 -0.000004231 15 6 0.000000148 -0.000000009 0.000002566 16 6 -0.000000638 -0.000001801 0.000003522 17 6 0.000001477 0.000001568 0.000002239 18 6 -0.000003023 -0.000001405 -0.000002050 19 6 0.000000435 -0.000000212 -0.000000375 20 6 -0.000002965 0.000000879 0.000001447 21 6 0.000001972 -0.000003029 0.000003988 22 6 0.000004020 -0.000000709 -0.000000871 23 6 0.000002418 0.000001849 -0.000002256 24 6 0.000002345 -0.000000205 0.000000345 25 6 -0.000004301 0.000002500 0.000003054 26 6 -0.000001366 -0.000000937 -0.000003055 27 6 -0.000000776 0.000001234 -0.000001966 28 6 -0.000002723 -0.000000519 -0.000001512 29 6 0.000000572 0.000001519 0.000002317 30 6 0.000000814 0.000001199 -0.000001459 31 6 0.000002897 0.000003120 -0.000001941 32 1 0.000000829 -0.000002560 -0.000001086 33 1 0.000000308 -0.000001272 0.000001595 34 1 0.000000092 -0.000002517 0.000000729 35 1 -0.000000350 0.000002325 -0.000001381 36 1 -0.000000323 0.000001821 -0.000002526 37 1 -0.000000066 0.000000517 -0.000003857 38 1 -0.000001494 0.000001884 0.000001160 39 1 0.000000991 0.000003064 0.000001368 40 1 0.000000269 -0.000001585 -0.000000805 41 1 -0.000000497 0.000003202 0.000000708 42 1 -0.000000746 -0.000002119 0.000003648 43 1 0.000002405 -0.000003266 -0.000001919 44 1 -0.000000309 0.000001365 0.000005356 45 1 -0.000001369 -0.000003377 0.000000264 46 1 0.000000178 0.000001987 -0.000000267 47 1 0.000000790 -0.000000925 -0.000001027 48 1 -0.000000442 0.000003196 -0.000000547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006558 RMS 0.000002243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005421 RMS 0.000001104 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 22 23 24 25 26 27 28 29 30 31 32 33 DE= -3.71D-08 DEPred=-3.75D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 8.36D-03 DXMaxT set to 8.41D-02 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00175 0.00267 0.00348 0.00503 Eigenvalues --- 0.00528 0.01001 0.01243 0.01381 0.01488 Eigenvalues --- 0.01803 0.01890 0.01942 0.02061 0.02073 Eigenvalues --- 0.02135 0.02140 0.02150 0.02167 0.02178 Eigenvalues --- 0.02186 0.02203 0.02213 0.02214 0.02238 Eigenvalues --- 0.02247 0.02268 0.02276 0.02287 0.02440 Eigenvalues --- 0.02484 0.02520 0.02897 0.03639 0.04348 Eigenvalues --- 0.04663 0.04875 0.04991 0.05548 0.05597 Eigenvalues --- 0.05690 0.05866 0.06053 0.06351 0.06829 Eigenvalues --- 0.07172 0.08118 0.09166 0.09232 0.12020 Eigenvalues --- 0.12634 0.14945 0.15796 0.15945 0.15993 Eigenvalues --- 0.16001 0.16003 0.16005 0.16011 0.16014 Eigenvalues --- 0.16064 0.16069 0.16364 0.16513 0.16823 Eigenvalues --- 0.17594 0.18605 0.19862 0.21323 0.21978 Eigenvalues --- 0.22343 0.22602 0.23400 0.23652 0.24021 Eigenvalues --- 0.24284 0.24500 0.24785 0.24903 0.24993 Eigenvalues --- 0.25066 0.25624 0.26058 0.26258 0.26613 Eigenvalues --- 0.27568 0.28556 0.29387 0.29934 0.30699 Eigenvalues --- 0.32036 0.32611 0.33919 0.34444 0.34471 Eigenvalues --- 0.34515 0.34597 0.34796 0.35173 0.35217 Eigenvalues --- 0.35406 0.35421 0.35480 0.35492 0.35549 Eigenvalues --- 0.35586 0.35670 0.35897 0.36063 0.36550 Eigenvalues --- 0.37125 0.41166 0.41656 0.42237 0.42882 Eigenvalues --- 0.42925 0.43951 0.44686 0.45453 0.46290 Eigenvalues --- 0.46682 0.47017 0.47414 0.47653 0.47826 Eigenvalues --- 0.48264 0.48861 0.49978 0.51926 0.52660 Eigenvalues --- 0.53309 0.55402 0.56235 0.56789 0.61407 Eigenvalues --- 0.64194 0.65494 1.26570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.30045411D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65784 0.02428 0.00671 0.31117 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031495 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30139 -0.00000 0.00000 -0.00002 -0.00002 3.30137 R2 3.23237 0.00000 -0.00000 0.00002 0.00002 3.23239 R3 2.55179 -0.00000 0.00000 -0.00000 -0.00000 2.55179 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00001 0.00001 2.65396 R6 1.84544 0.00000 -0.00000 0.00001 0.00001 1.84545 R7 2.55028 0.00000 0.00000 0.00001 0.00001 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45362 R11 2.60128 -0.00000 0.00000 -0.00001 -0.00001 2.60127 R12 2.49967 0.00000 -0.00000 0.00001 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00001 2.50121 R14 2.55599 -0.00000 -0.00000 -0.00002 -0.00002 2.55598 R15 2.19712 -0.00000 -0.00000 -0.00000 -0.00001 2.19711 R16 2.94787 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89771 0.00000 -0.00000 0.00001 0.00001 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89046 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63649 0.00000 -0.00000 0.00002 0.00001 2.63650 R25 2.63856 -0.00000 -0.00000 -0.00002 -0.00002 2.63854 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00001 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00001 0.00001 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00001 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61853 -0.00000 0.00000 -0.00001 -0.00001 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65116 -0.00000 -0.00000 -0.00001 -0.00001 2.65115 R41 2.65008 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04367 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61610 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05015 0.00000 0.00000 0.00001 0.00001 2.05016 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 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0.00003 1.85530 A18 1.92038 0.00000 0.00001 0.00001 0.00001 1.92040 A19 1.90044 -0.00000 -0.00000 0.00001 0.00001 1.90045 A20 1.87278 -0.00000 -0.00000 -0.00001 -0.00001 1.87277 A21 1.94430 0.00000 0.00000 0.00002 0.00002 1.94432 A22 1.89321 -0.00000 -0.00001 0.00001 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00001 -0.00001 1.87752 A24 1.89624 0.00000 0.00001 0.00000 0.00001 1.89625 A25 1.94585 -0.00000 -0.00000 -0.00002 -0.00002 1.94583 A26 1.90579 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14682 -0.00000 -0.00000 -0.00001 -0.00001 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02988 0.00000 0.00000 0.00001 0.00001 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00002 -0.00002 1.92530 A31 1.93063 -0.00000 0.00000 -0.00001 -0.00001 1.93062 A32 1.92004 0.00000 0.00000 0.00000 0.00001 1.92005 A33 1.89953 0.00000 -0.00000 0.00001 0.00000 1.89954 A34 1.89641 0.00000 -0.00000 0.00001 0.00001 1.89641 A35 1.89117 0.00000 -0.00000 0.00001 0.00001 1.89117 A36 1.98258 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0.00000 0.00001 -0.00000 0.00000 2.07366 A74 2.09914 0.00000 -0.00001 0.00001 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00001 0.00001 2.09103 A76 2.09884 0.00000 0.00000 0.00001 0.00001 2.09885 A77 2.09331 -0.00000 -0.00000 -0.00001 -0.00001 2.09330 A78 2.09017 0.00000 0.00000 0.00001 0.00001 2.09019 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00001 2.10001 A80 2.09299 -0.00000 -0.00000 -0.00001 -0.00001 2.09299 A81 2.09272 -0.00000 -0.00000 -0.00001 -0.00001 2.09270 A82 2.09460 0.00000 0.00000 0.00001 0.00001 2.09461 A83 2.09587 0.00000 -0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 -0.00002 0.00001 -0.00000 3.14153 A85 3.14162 0.00000 -0.00000 0.00001 0.00001 3.14163 D1 0.00702 0.00000 0.00000 -0.00000 -0.00000 0.00702 D2 3.12437 0.00000 0.00001 0.00001 0.00003 3.12439 D3 -0.00387 -0.00000 0.00000 -0.00000 0.00000 -0.00387 D4 3.14069 0.00000 0.00002 0.00001 0.00004 3.14072 D5 -2.81057 -0.00000 0.00007 -0.00006 0.00001 -2.81056 D6 -0.73055 -0.00000 0.00007 -0.00004 0.00003 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0.00001 -3.14006 D97 3.14076 -0.00000 -0.00000 -0.00001 -0.00001 3.14075 D98 -0.00228 -0.00000 0.00000 -0.00001 -0.00001 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13805 D101 -3.14110 -0.00000 -0.00002 -0.00000 -0.00002 -3.14113 D102 0.00203 0.00000 -0.00004 0.00001 -0.00003 0.00200 D103 0.00023 0.00000 -0.00001 0.00000 -0.00001 0.00022 D104 -3.13982 0.00000 -0.00003 0.00001 -0.00002 -3.13984 D105 3.14137 0.00000 0.00002 0.00001 0.00003 3.14140 D106 0.00077 0.00000 0.00001 0.00001 0.00002 0.00079 D107 0.00003 0.00000 0.00001 0.00000 0.00002 0.00004 D108 -3.14057 0.00000 0.00000 0.00001 0.00001 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00001 -0.00000 -0.00036 D110 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00002 -0.00002 0.00000 3.13973 D112 -0.00107 -0.00000 0.00001 -0.00001 0.00000 -0.00106 D113 -0.00016 -0.00000 -0.00000 -0.00000 -0.00001 -0.00017 D114 -3.14142 -0.00000 -0.00001 -0.00000 -0.00001 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00001 -0.00000 3.14042 D116 -0.00083 -0.00000 -0.00000 -0.00001 -0.00001 -0.00084 D117 0.00021 0.00000 0.00001 0.00001 0.00001 0.00022 D118 -3.14126 0.00000 0.00001 0.00000 0.00001 -3.14125 D119 3.14101 -0.00000 0.00001 -0.00000 0.00001 3.14102 D120 -0.00046 -0.00000 0.00001 -0.00000 0.00001 -0.00046 D121 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00004 D122 3.14152 -0.00000 -0.00000 -0.00000 -0.00001 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.001880 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-1.530279D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750617 -1.701331 2.561194 2 9 0 -3.564294 -1.136264 1.728164 3 9 0 -6.998739 -1.092894 -1.443927 4 8 0 -0.864822 0.296732 -1.249743 5 7 0 -2.135899 2.031910 0.742681 6 7 0 1.551022 -1.019912 0.226950 7 7 0 -1.833904 2.740120 -0.365715 8 7 0 -3.515658 3.729803 0.759815 9 7 0 8.659691 0.910899 -1.678090 10 6 0 -1.554965 -0.206899 -0.135093 11 6 0 -0.884057 -1.560091 0.255028 12 6 0 -1.434253 0.798744 1.032643 13 6 0 -3.029962 -0.450587 -0.476177 14 6 0 -0.801513 -2.504379 -0.945418 15 6 0 0.479744 -1.381703 0.865167 16 6 0 -3.962341 -0.899056 0.459808 17 6 0 -3.507829 -0.232084 -1.769788 18 6 0 2.650974 -0.965532 1.052777 19 6 0 -5.296997 -1.122439 0.166622 20 6 0 -4.838923 -0.442374 -2.115221 21 6 0 -3.140114 2.632428 1.397468 22 6 0 2.402163 -1.304238 2.359826 23 6 0 -5.712424 -0.884541 -1.134638 24 6 0 3.947831 -0.566659 0.488028 25 6 0 -2.691199 3.746056 -0.312303 26 6 0 5.110752 -0.517887 1.271251 27 6 0 4.033816 -0.223808 -0.869053 28 6 0 6.322870 -0.138936 0.720193 29 6 0 5.241079 0.156658 -1.431930 30 6 0 6.395037 0.201297 -0.638390 31 6 0 7.643442 0.592498 -1.211572 32 1 0 -1.525305 -2.012173 1.017921 33 1 0 -0.377104 1.029825 1.186999 34 1 0 -1.850459 0.392180 1.954307 35 1 0 -0.146593 -2.086669 -1.711502 36 1 0 -1.792498 -2.664954 -1.377620 37 1 0 -0.401247 -3.472325 -0.633062 38 1 0 -1.066641 1.250588 -1.305564 39 1 0 -2.801683 0.105681 -2.519910 40 1 0 -5.984037 -1.469485 0.929103 41 1 0 -5.197460 -0.269632 -3.123651 42 1 0 -3.552770 2.246315 2.319226 43 1 0 3.084784 -1.343986 3.196598 44 1 0 -2.712619 4.514152 -1.073316 45 1 0 5.075929 -0.779013 2.323678 46 1 0 3.135663 -0.260191 -1.475037 47 1 0 7.215945 -0.105088 1.334891 48 1 0 5.296549 0.420061 -2.482845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430767 0.000000 3 F 8.744353 4.675409 0.000000 4 O 4.596209 4.267148 6.292353 0.000000 5 N 5.057277 3.612315 6.180038 2.931932 0.000000 6 N 2.560014 5.332320 8.711806 3.122575 4.813832 7 N 5.913800 4.733385 6.521508 2.773223 1.349557 8 N 7.137456 4.961721 6.344032 4.780295 2.187892 9 N 9.346054 12.853764 15.787858 9.553901 11.120322 10 C 3.849545 2.893588 5.668572 1.404416 2.473911 11 C 2.830284 3.087625 6.363494 2.390084 3.835021 12 C 3.655202 2.960588 6.377711 2.405317 1.448131 13 C 5.008269 2.369553 4.135250 2.417586 2.906502 14 C 3.917948 4.080776 6.375454 2.818306 5.020775 15 C 1.747008 4.142372 7.832180 3.016264 4.302249 16 C 5.222207 1.350347 3.589079 3.734582 3.465036 17 C 6.249036 3.613363 3.610212 2.745102 3.649707 18 C 2.535365 6.254186 9.968285 4.388134 5.656409 19 C 6.530139 2.332566 2.343217 4.864597 4.502700 20 C 7.395727 4.108256 2.353427 4.133862 4.647152 21 C 5.939151 3.806879 6.069641 4.200018 1.340827 22 C 1.710507 6.002151 10.143478 5.124966 5.859952 23 C 7.489807 3.587961 1.339282 4.990782 4.982122 24 C 3.975887 7.635078 11.128197 5.189116 6.620361 25 C 7.055289 5.363101 6.576543 4.014011 2.087977 26 C 4.698432 8.709052 12.423470 6.536551 7.700312 27 C 4.972832 8.081422 11.081654 4.940905 6.763973 28 C 6.072920 9.988327 13.529919 7.465478 8.732917 29 C 6.289786 9.444174 12.303441 6.110224 7.916142 30 C 6.761420 10.323658 13.480247 7.286180 8.833763 31 C 8.185746 11.715118 14.740692 8.513488 10.076036 32 H 2.767333 2.330051 6.071594 3.302965 4.099169 33 H 3.258738 3.891398 7.434632 2.590946 2.072427 34 H 3.393626 2.307490 6.344936 3.353583 2.058695 35 H 4.382853 4.941179 6.929004 2.531734 5.190669 36 H 4.786466 3.888708 5.438816 3.106207 5.164701 37 H 3.829684 4.586658 7.060177 3.847206 5.932815 38 H 5.193079 4.597699 6.379721 0.976569 2.439074 39 H 6.457689 4.491118 4.495509 2.324061 3.846833 40 H 6.933473 2.569960 2.608200 5.837230 5.206024 41 H 8.351457 5.192147 2.596891 4.754372 5.442313 42 H 5.844793 3.433851 6.098060 4.874780 2.130490 43 H 2.445357 6.812466 11.102926 6.169383 6.683855 44 H 7.989736 6.364027 7.067330 4.607831 3.129213 45 H 4.428928 8.668086 12.652706 7.015631 7.900082 46 H 4.904741 7.477795 10.168602 4.045343 6.161280 47 H 6.771430 10.836583 14.517397 8.493561 9.611163 48 H 7.113939 9.933241 12.431512 6.284763 8.260953 6 7 8 9 10 6 N 0.000000 7 N 5.093802 0.000000 8 N 6.965270 2.252684 0.000000 9 N 7.608573 10.732377 12.732977 0.000000 10 C 3.230978 2.969160 4.488073 10.390837 0.000000 11 C 2.494432 4.447398 5.929849 10.046187 1.559949 12 C 3.587272 2.425709 3.605244 10.452194 1.545800 13 C 4.669468 3.409306 4.386256 11.829887 1.533408 14 C 3.018693 5.376491 7.009952 10.085401 2.550045 15 C 1.298402 4.884411 6.488593 8.867678 2.553572 16 C 5.519602 4.295968 4.660029 12.929124 2.574578 17 C 5.495417 3.688827 4.700585 12.221431 2.546869 18 C 1.376532 5.988164 7.756245 6.861728 4.435817 19 C 6.849052 5.214955 5.202817 14.224154 3.864201 20 C 6.830133 4.713723 5.236786 13.573320 3.841971 21 C 6.059411 2.196952 1.323581 12.314955 3.594888 22 C 2.313966 6.459850 7.932351 7.769701 4.804959 23 C 7.391204 5.363984 5.450404 14.494021 4.329291 24 C 2.453222 6.715067 8.616097 5.392297 5.549637 25 C 6.403256 1.322768 1.352564 11.779058 4.116830 26 C 3.743564 7.843629 9.629091 4.830633 6.819552 27 C 2.828298 6.593053 8.676336 4.831234 5.636794 28 C 4.877493 8.717862 10.571912 3.509223 7.924418 29 C 4.213398 7.607001 9.708323 3.509471 6.928215 30 C 5.069975 8.615999 10.612596 2.590978 7.976369 31 C 6.464271 9.754375 11.758169 1.162661 9.295618 32 H 3.327762 4.959231 6.082632 10.933753 2.142273 33 H 2.973346 2.730988 4.162077 9.480851 2.159807 34 H 4.067903 3.300848 3.916558 11.132234 2.193582 35 H 2.788810 5.287348 7.161658 9.302535 2.828800 36 H 4.057084 5.499136 6.959226 11.051030 2.764477 37 H 3.250431 6.381102 7.969336 10.119552 3.498864 38 H 3.788923 1.921123 4.050923 9.739389 1.932028 39 H 5.268609 3.537997 4.939698 11.520422 2.709126 40 H 7.581045 6.051523 5.757964 15.063282 4.726872 41 H 7.571754 5.289454 5.822821 13.982272 4.712026 42 H 6.410504 3.226027 2.152644 12.919214 4.004144 43 H 3.358014 7.318708 8.674508 7.741232 5.824123 44 H 7.105997 2.102386 2.149521 11.944815 4.950631 45 H 4.108439 8.207492 9.828044 5.631457 7.095183 46 H 2.446431 5.910081 8.071845 5.650448 4.878553 47 H 5.844295 9.637792 11.410714 3.492090 8.893822 48 H 4.842054 7.791551 9.956114 3.492747 7.269680 11 12 13 14 15 11 C 0.000000 12 C 2.543915 0.000000 13 C 2.523998 2.526589 0.000000 14 C 1.529563 3.901757 3.066632 0.000000 15 C 1.504675 2.906163 3.870946 2.486008 0.000000 16 C 3.155113 3.098693 1.395178 3.813471 4.486579 17 C 3.570387 3.635374 1.396256 3.628644 4.915827 18 C 3.672376 4.449961 5.905582 4.275569 2.218701 19 C 4.435469 4.400196 2.450310 4.832780 5.824596 20 C 4.744295 4.800125 2.441081 4.681985 6.168734 21 C 4.896139 2.530900 3.609385 6.111052 5.431388 22 C 3.910866 4.571874 6.187052 4.756943 2.436328 23 C 5.069582 5.082647 2.795977 5.174624 6.526051 24 C 4.938456 5.579226 7.045052 5.325955 3.582479 25 C 5.634078 3.474974 4.213482 6.560464 6.142902 26 C 6.169006 6.680385 8.326419 6.619263 4.728352 27 C 5.218686 5.878931 7.078329 5.346703 4.120639 28 C 7.360425 7.819835 9.434187 7.689369 5.975584 29 C 6.581060 7.144680 8.348193 6.620477 5.505771 30 C 7.542274 8.027894 9.448909 7.694496 6.305336 31 C 8.916434 9.353266 10.749436 8.998819 7.715496 32 H 1.094340 2.812430 2.633414 2.149614 2.107379 33 H 2.798792 1.093064 3.463442 4.149448 2.579386 34 H 2.762760 1.089948 2.829970 4.230690 3.124538 35 H 2.165266 4.184974 3.537882 1.091003 2.743811 36 H 2.170605 4.234963 2.692088 1.092994 3.440917 37 H 2.162972 4.699331 4.008199 1.093023 2.718738 38 H 3.220048 2.409671 2.726997 3.781504 3.745977 39 H 3.761964 3.869216 2.130351 3.645836 4.943564 40 H 5.145132 5.084891 3.426299 5.607441 6.464694 41 H 5.629050 5.707708 3.426355 5.391025 7.026950 42 H 5.086421 2.870344 3.919297 6.387207 5.615869 43 H 4.944819 5.449375 7.188711 5.797078 3.496173 44 H 6.481093 4.457974 5.010580 7.275194 6.979255 45 H 6.356951 6.821917 8.582104 6.943212 4.859568 46 H 4.565197 5.319205 6.248913 4.562700 3.713253 47 H 8.300191 8.702539 10.410473 8.673870 6.872174 48 H 7.043923 7.603009 8.609038 6.935588 6.136542 16 17 18 19 20 16 C 0.000000 17 C 2.371187 0.000000 18 C 6.640178 6.814372 0.000000 19 C 1.384616 2.782720 7.998757 0.000000 20 C 2.758211 1.391171 8.149139 2.424691 0.000000 21 C 3.745217 4.286275 6.826480 4.501795 4.967831 22 C 6.654409 7.289117 1.372955 8.007512 8.555827 23 C 2.367542 2.385236 8.645100 1.386525 1.385661 24 C 7.917204 7.797214 1.469653 9.267094 9.165119 25 C 4.877400 4.314713 7.252677 5.542725 5.040455 26 C 9.117278 9.143826 2.509706 10.483650 10.510468 27 C 8.133902 7.595249 2.481095 9.431024 8.962489 28 C 10.316548 10.141564 3.778451 11.674545 11.520298 29 C 9.454954 8.764055 3.760548 10.735105 10.120878 30 C 10.473400 9.976705 4.270778 11.794235 11.348886 31 C 11.820002 11.195641 5.699076 13.126133 12.557746 32 H 2.736726 3.856221 4.305575 3.967618 4.822957 33 H 4.135616 4.487365 3.628873 5.466146 5.742809 34 H 2.891516 4.123768 4.787383 4.167554 5.117465 35 H 4.548071 3.839374 4.089567 5.566304 4.988453 36 H 3.347052 3.002501 5.342219 4.128625 3.842476 37 H 4.527413 4.630568 4.294429 5.489064 5.574080 38 H 4.015295 2.893652 4.928856 5.068974 4.213286 39 H 3.351917 1.084164 6.606289 3.866824 2.148136 40 H 2.152413 3.866106 8.650588 1.083440 3.410887 41 H 3.842248 2.165458 8.917664 3.400453 1.084122 42 H 3.676758 4.781685 7.099739 4.361713 5.342991 43 H 7.572976 8.328497 2.219772 8.915385 9.581934 44 H 5.763254 4.862529 7.957093 6.323576 5.493076 45 H 9.229233 9.525571 2.744155 10.600397 10.868369 46 H 7.384676 6.650087 2.668758 8.634134 8.002316 47 H 11.240562 11.164878 4.653914 12.608472 12.543400 48 H 9.804403 8.857247 4.628127 11.028245 10.178739 21 22 23 24 25 21 C 0.000000 22 C 6.865880 0.000000 23 C 5.039584 8.844995 0.000000 24 C 7.829445 2.537073 9.800746 0.000000 25 C 2.089260 7.654285 5.589854 7.957184 0.000000 26 C 8.832735 3.023210 11.093416 1.402926 9.031019 27 C 8.047389 3.775616 9.772220 1.402358 7.829152 28 C 9.883685 4.406616 12.200189 2.424388 9.869785 29 C 9.185822 4.956922 11.006893 2.425266 8.778290 30 C 10.048593 5.215264 12.166179 2.801319 9.758655 31 C 11.280668 6.619932 13.437511 4.229636 10.842436 32 H 4.931935 4.210330 4.841181 5.685553 6.023787 33 H 3.201072 3.814144 6.125392 4.662873 3.870511 34 H 2.644237 4.596420 5.107481 6.057188 4.134350 35 H 6.395056 4.866627 5.723317 4.890058 6.515632 36 H 6.130207 5.780591 4.312161 6.390216 6.560764 37 H 6.992314 4.638652 5.929318 5.349226 7.579697 38 H 3.676296 5.656396 5.115788 5.627104 3.138968 39 H 4.673846 7.271843 3.372229 7.419951 4.258881 40 H 5.013278 8.508973 2.162166 9.982568 6.291720 41 H 5.752837 9.428318 2.144638 9.837113 5.505522 42 H 1.081206 6.933203 5.137659 8.217368 3.149043 43 H 7.602506 1.080620 9.816393 2.947107 8.460668 44 H 3.135029 8.473553 6.176445 8.521386 1.081467 45 H 8.944225 2.725104 11.329591 2.165020 9.367653 46 H 7.483576 4.041563 8.876617 2.146430 7.166191 47 H 10.711950 5.065664 13.185175 3.407461 10.756211 48 H 9.546134 5.899334 11.167682 3.408628 8.920629 26 27 28 29 30 26 C 0.000000 27 C 2.413954 0.000000 28 C 1.384377 2.787951 0.000000 29 C 2.789119 1.385305 2.426785 0.000000 30 C 2.411088 2.410246 1.402396 1.401185 0.000000 31 C 3.716434 3.716594 2.451657 2.451502 1.428317 32 H 6.806931 6.136997 8.074125 7.515952 8.388959 33 H 5.702550 5.025451 6.817152 6.259807 7.062606 34 H 7.053599 6.555570 8.283021 7.862060 8.645619 35 H 6.244803 4.653578 7.180581 5.842746 7.012794 36 H 7.699433 6.337489 8.754472 7.578631 8.706181 37 H 6.537373 5.502575 7.626043 6.756001 7.725607 38 H 6.922981 5.327199 7.787127 6.403123 7.564574 39 H 8.795929 7.039740 9.685844 8.116176 9.387700 40 H 11.140779 10.253899 12.380386 11.585424 12.589282 41 H 11.208748 9.502724 12.145378 10.583323 11.865255 42 H 9.153999 8.592027 10.284678 9.786196 10.577735 43 H 2.914437 4.322612 4.250873 5.322106 5.296490 44 H 9.592890 8.246476 10.320269 9.076214 10.086589 45 H 1.084897 3.404083 2.129724 3.873932 3.387463 46 H 3.392563 1.084075 3.871953 2.146717 3.396537 47 H 2.146227 3.872649 1.084704 3.409386 2.159074 48 H 3.873952 2.147880 3.409585 1.084841 2.157904 31 32 33 34 35 31 C 0.000000 32 H 9.788813 0.000000 33 H 8.382932 3.255872 0.000000 34 H 10.009849 2.600665 1.779362 0.000000 35 H 8.253030 3.058781 4.262273 4.741941 0.000000 36 H 9.983763 2.497225 4.715082 4.522296 1.776202 37 H 9.031859 2.474125 4.856188 4.871252 1.774239 38 H 8.735414 4.031695 2.595587 3.460924 3.485478 39 H 10.537996 4.316329 4.524799 4.583178 3.536867 40 H 13.947847 4.492515 6.144165 4.647935 6.436573 41 H 13.011075 5.802912 6.595917 6.117684 5.550410 42 H 11.855666 4.892723 3.584222 2.543393 6.828145 43 H 6.630482 5.142570 4.653830 5.377192 5.923075 44 H 11.074586 6.955278 4.764891 5.186566 7.110738 45 H 4.579428 6.841196 5.856577 7.034414 6.728103 46 H 4.595276 5.568564 4.592397 6.086658 3.763661 47 H 2.674669 8.952479 7.678821 9.101134 8.210611 48 H 2.674654 8.044179 6.784534 8.412420 6.042057 36 37 38 39 40 36 H 0.000000 37 H 1.772510 0.000000 38 H 3.982905 4.816733 0.000000 39 H 3.162230 4.703660 2.407451 0.000000 40 H 4.931442 6.133456 6.047588 4.950174 0.000000 41 H 4.514417 6.282033 4.762370 2.499022 4.299205 42 H 6.394200 7.165958 4.506819 5.344501 4.653028 43 H 6.815887 5.598977 6.650986 8.332497 9.348840 44 H 7.244224 8.325868 3.662517 4.640601 7.107444 45 H 8.026934 6.782013 7.417671 9.289769 11.168905 46 H 5.484446 4.851439 4.468841 6.039677 9.508481 47 H 9.750009 8.557613 8.798357 10.735771 13.276512 48 H 7.809828 7.144036 6.524259 8.104416 11.935803 41 42 43 44 45 41 H 0.000000 42 H 6.217709 0.000000 43 H 10.473555 7.597182 0.000000 44 H 5.767399 4.166326 9.282231 0.000000 45 H 11.639389 9.143691 2.246294 10.010926 0.000000 46 H 8.494643 8.087902 4.795975 7.560300 4.296981 47 H 13.190841 11.066311 4.697585 11.212190 2.451845 48 H 10.536153 10.232573 6.345064 9.104675 4.958742 46 47 48 46 H 0.000000 47 H 4.956657 0.000000 48 H 2.479485 4.305227 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760328 0.0623263 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972845042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 -0.000018 0.000002 Rot= 1.000000 0.000004 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2520 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 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 0.000003274 -0.000004647 -0.000000336 2 9 0.000001181 -0.000002079 -0.000002464 3 9 -0.000000928 0.000000932 -0.000000643 4 8 0.000000176 0.000003841 -0.000000133 5 7 -0.000000794 -0.000000305 0.000000083 6 7 0.000000818 -0.000000599 -0.000004075 7 7 0.000000771 0.000000369 0.000003940 8 7 -0.000004690 0.000000233 0.000005073 9 7 0.000002643 0.000003598 -0.000001555 10 6 -0.000002011 0.000001281 -0.000000893 11 6 -0.000000125 -0.000000751 -0.000000587 12 6 -0.000001061 -0.000002962 0.000002921 13 6 0.000001162 -0.000000550 0.000004300 14 6 -0.000000028 0.000001700 -0.000001484 15 6 -0.000002078 -0.000000151 -0.000000803 16 6 0.000000654 -0.000000658 -0.000001003 17 6 -0.000000800 0.000001355 -0.000001019 18 6 0.000002600 -0.000001589 -0.000000395 19 6 0.000000294 -0.000000818 0.000000002 20 6 0.000000471 0.000002829 -0.000001002 21 6 0.000001441 -0.000002714 0.000006973 22 6 -0.000002101 -0.000001462 -0.000002420 23 6 0.000000120 0.000000746 0.000001231 24 6 -0.000001773 -0.000000402 -0.000001591 25 6 0.000003137 -0.000001225 0.000003162 26 6 0.000000939 -0.000001823 0.000001201 27 6 0.000001246 0.000001601 -0.000000716 28 6 0.000003556 -0.000000124 -0.000000365 29 6 -0.000001031 0.000002621 -0.000003676 30 6 -0.000000447 0.000001266 -0.000000058 31 6 -0.000005041 -0.000000094 0.000002460 32 1 -0.000000528 -0.000000632 -0.000002746 33 1 -0.000000641 -0.000000952 0.000001221 34 1 0.000000941 -0.000001935 0.000000861 35 1 -0.000000039 0.000001282 -0.000002817 36 1 0.000000095 0.000001283 -0.000002724 37 1 0.000000012 0.000000827 -0.000003607 38 1 0.000000055 0.000000367 0.000001480 39 1 -0.000001534 0.000002668 0.000000145 40 1 0.000000009 -0.000001421 -0.000000746 41 1 -0.000000204 0.000003246 0.000000187 42 1 0.000001027 -0.000003450 0.000002832 43 1 -0.000001006 -0.000003727 -0.000001607 44 1 -0.000000379 0.000000819 0.000005455 45 1 0.000001768 -0.000001506 -0.000002671 46 1 0.000000119 0.000001928 -0.000001021 47 1 -0.000000507 -0.000001257 -0.000000625 48 1 -0.000000763 0.000003043 0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006973 RMS 0.000002035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003679 RMS 0.000000906 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -7.47D-10 DEPred=-1.53D-09 R= 4.88D-01 Trust test= 4.88D-01 RLast= 8.58D-04 DXMaxT set to 8.41D-02 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00182 0.00279 0.00352 0.00504 Eigenvalues --- 0.00566 0.01000 0.01257 0.01388 0.01500 Eigenvalues --- 0.01803 0.01893 0.01941 0.02061 0.02072 Eigenvalues --- 0.02134 0.02147 0.02149 0.02159 0.02181 Eigenvalues --- 0.02187 0.02203 0.02213 0.02217 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02287 0.02444 Eigenvalues --- 0.02484 0.02519 0.02900 0.03904 0.04477 Eigenvalues --- 0.04862 0.04942 0.05144 0.05546 0.05608 Eigenvalues --- 0.05696 0.05868 0.06063 0.06414 0.06838 Eigenvalues --- 0.07272 0.08137 0.09071 0.09366 0.12392 Eigenvalues --- 0.14355 0.14956 0.15812 0.15909 0.15994 Eigenvalues --- 0.16001 0.16002 0.16005 0.16012 0.16022 Eigenvalues --- 0.16047 0.16065 0.16279 0.16587 0.16899 Eigenvalues --- 0.17734 0.18687 0.19485 0.21434 0.22043 Eigenvalues --- 0.22524 0.22803 0.23397 0.23732 0.24161 Eigenvalues --- 0.24217 0.24498 0.24761 0.24889 0.24984 Eigenvalues --- 0.25062 0.25601 0.26001 0.26386 0.26646 Eigenvalues --- 0.27853 0.28715 0.29433 0.29913 0.30379 Eigenvalues --- 0.31973 0.33057 0.33926 0.34411 0.34464 Eigenvalues --- 0.34485 0.34532 0.34786 0.35103 0.35314 Eigenvalues --- 0.35404 0.35425 0.35477 0.35496 0.35524 Eigenvalues --- 0.35590 0.35627 0.35889 0.35953 0.36480 Eigenvalues --- 0.37064 0.41264 0.41972 0.42437 0.42881 Eigenvalues --- 0.42941 0.43797 0.45232 0.45641 0.46349 Eigenvalues --- 0.46623 0.47062 0.47415 0.47615 0.47715 Eigenvalues --- 0.48310 0.48951 0.49522 0.51305 0.52311 Eigenvalues --- 0.53368 0.54383 0.56365 0.57098 0.61567 Eigenvalues --- 0.64768 0.65443 1.27010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.70349515D-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. RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71136 0.27935 0.00789 0.00140 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009073 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00001 -0.00000 0.00000 3.30137 R2 3.23239 -0.00000 -0.00000 -0.00000 -0.00001 3.23238 R3 2.55179 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45362 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00001 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00001 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94787 R17 2.92114 -0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00001 2.89772 R19 2.89046 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00001 2.63650 R25 2.63854 0.00000 0.00001 0.00000 0.00001 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00001 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69913 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91096 0.00000 0.00000 0.00000 0.00001 1.91097 A5 2.27377 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79147 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87362 0.00000 0.00000 0.00001 0.00001 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00001 1.93173 A12 1.91966 -0.00000 -0.00001 -0.00000 -0.00001 1.91965 A13 1.90866 -0.00000 -0.00000 -0.00001 -0.00001 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94171 0.00000 0.00000 0.00000 0.00001 1.94172 A16 1.96967 0.00000 0.00000 0.00001 0.00001 1.96968 A17 1.85530 -0.00000 -0.00001 -0.00001 -0.00001 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90045 -0.00000 -0.00000 -0.00001 -0.00001 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94432 -0.00000 -0.00001 -0.00000 -0.00001 1.94431 A22 1.89320 0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87752 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 -0.00000 1.89624 A25 1.94583 0.00000 0.00001 0.00000 0.00001 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00001 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00001 0.00001 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92530 0.00000 0.00000 0.00000 0.00001 1.92531 A31 1.93062 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92005 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89954 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10890 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08244 -0.00000 -0.00000 -0.00000 -0.00001 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15793 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 0.00000 2.13396 A43 2.05654 0.00000 0.00000 0.00001 0.00001 2.05655 A44 2.09266 -0.00000 -0.00001 -0.00000 -0.00001 2.09265 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 0.00000 -0.00000 2.07751 A47 2.20520 0.00000 0.00001 -0.00000 0.00001 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 0.00000 2.12404 A51 2.06654 -0.00000 0.00000 -0.00000 -0.00000 2.06654 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09511 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A55 2.14389 -0.00000 -0.00001 -0.00000 -0.00001 2.14389 A56 2.21243 0.00000 0.00001 0.00000 0.00001 2.21244 A57 1.92231 0.00000 0.00001 0.00000 0.00001 1.92232 A58 2.10624 -0.00000 -0.00001 -0.00000 -0.00001 2.10623 A59 2.25463 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08481 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00001 -0.00000 0.00000 2.12512 A64 2.08556 -0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00195 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10203 0.00000 0.00001 0.00000 0.00001 2.10203 A71 2.07160 -0.00000 -0.00001 -0.00000 -0.00001 2.07159 A72 2.11038 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 -0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00001 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A77 2.09330 0.00000 0.00000 0.00000 0.00001 2.09331 A78 2.09019 -0.00000 -0.00000 -0.00000 -0.00001 2.09018 A79 2.10001 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09270 0.00000 0.00000 0.00000 0.00001 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14163 -0.00000 -0.00001 -0.00000 -0.00001 3.14162 D1 0.00702 0.00000 -0.00000 0.00002 0.00002 0.00704 D2 3.12439 0.00000 -0.00001 0.00001 -0.00000 3.12439 D3 -0.00387 -0.00000 0.00000 -0.00002 -0.00002 -0.00388 D4 3.14072 -0.00000 -0.00001 -0.00001 -0.00002 3.14070 D5 -2.81056 -0.00000 0.00002 -0.00002 0.00001 -2.81055 D6 -0.73051 -0.00000 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0.00000 -0.00000 0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000579 0.000006 NO RMS Displacement 0.000091 0.000004 NO Predicted change in Energy=-5.332978D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701415 2.561197 2 9 0 -3.564255 -1.136245 1.728165 3 9 0 -6.998731 -1.092926 -1.443897 4 8 0 -0.864802 0.296724 -1.249752 5 7 0 -2.135864 2.031934 0.742640 6 7 0 1.551015 -1.019916 0.226968 7 7 0 -1.833838 2.740127 -0.365757 8 7 0 -3.515658 3.729801 0.759692 9 7 0 8.659642 0.911018 -1.678081 10 6 0 -1.554955 -0.206887 -0.135098 11 6 0 -0.884071 -1.560080 0.255057 12 6 0 -1.434237 0.798765 1.032630 13 6 0 -3.029951 -0.450575 -0.476175 14 6 0 -0.801557 -2.504414 -0.945353 15 6 0 0.479738 -1.381714 0.865186 16 6 0 -3.962320 -0.899046 0.459814 17 6 0 -3.507831 -0.232085 -1.769787 18 6 0 2.650977 -0.965569 1.052787 19 6 0 -5.296977 -1.122444 0.166642 20 6 0 -4.838925 -0.442387 -2.115209 21 6 0 -3.140108 2.632449 1.397386 22 6 0 2.402170 -1.304314 2.359827 23 6 0 -5.712416 -0.884556 -1.134616 24 6 0 3.947829 -0.566673 0.488041 25 6 0 -2.691153 3.746047 -0.312395 26 6 0 5.110784 -0.518032 1.271225 27 6 0 4.033773 -0.223663 -0.869003 28 6 0 6.322892 -0.139048 0.720165 29 6 0 5.241023 0.156839 -1.431884 30 6 0 6.395011 0.201349 -0.638379 31 6 0 7.643403 0.592583 -1.211561 32 1 0 -1.525332 -2.012119 1.017962 33 1 0 -0.377086 1.029839 1.186983 34 1 0 -1.850447 0.392223 1.954300 35 1 0 -0.146635 -2.086756 -1.711464 36 1 0 -1.792548 -2.664990 -1.377541 37 1 0 -0.401310 -3.472356 -0.632960 38 1 0 -1.066605 1.250581 -1.305587 39 1 0 -2.801701 0.105680 -2.519924 40 1 0 -5.984007 -1.469490 0.929131 41 1 0 -5.197468 -0.269655 -3.123639 42 1 0 -3.552782 2.246341 2.319137 43 1 0 3.084789 -1.344084 3.196599 44 1 0 -2.712560 4.514125 -1.073426 45 1 0 5.076003 -0.779286 2.323620 46 1 0 3.135598 -0.259948 -1.474960 47 1 0 7.215990 -0.105303 1.334835 48 1 0 5.296458 0.420367 -2.482768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744350 4.675412 0.000000 4 O 4.596250 4.267134 6.292369 0.000000 5 N 5.057362 3.612329 6.180062 2.931924 0.000000 6 N 2.560017 5.332271 8.711790 3.122565 4.813812 7 N 5.913868 4.733404 6.521564 2.773210 1.349555 8 N 7.137559 4.961724 6.343997 4.780263 2.187892 9 N 9.346055 12.853695 15.787821 9.553840 11.120221 10 C 3.849591 2.893569 5.668573 1.404417 2.473903 11 C 2.830285 3.087567 6.363470 2.390092 3.835008 12 C 3.655280 2.960577 6.377718 2.405320 1.448130 13 C 5.008297 2.369544 4.135253 2.417591 2.906501 14 C 3.917906 4.080697 6.375407 2.818339 5.020772 15 C 1.747011 4.142327 7.832163 3.016273 4.302254 16 C 5.222214 1.350346 3.589080 3.734582 3.465050 17 C 6.249068 3.613358 3.610213 2.745119 3.649707 18 C 2.535367 6.254149 9.968276 4.388140 5.656418 19 C 6.530135 2.332567 2.343219 4.864605 4.502722 20 C 7.395747 4.108253 2.353428 4.133879 4.647160 21 C 5.939250 3.806885 6.069620 4.199996 1.340826 22 C 1.710503 6.002122 10.143468 5.124986 5.860000 23 C 7.489811 3.587960 1.339284 4.990795 4.982140 24 C 3.975889 7.635033 11.128185 5.189103 6.620340 25 C 7.055371 5.363112 6.576563 4.013979 2.087972 26 C 4.698443 8.709035 12.423476 6.536573 7.700367 27 C 4.972831 8.081344 11.081619 4.940831 6.763841 28 C 6.072931 9.988301 13.529919 7.465482 8.732940 29 C 6.289788 9.444093 12.303399 6.110142 7.915997 30 C 6.761422 10.323598 13.480221 7.286135 8.833691 31 C 8.185746 11.715052 14.740659 8.513433 10.075947 32 H 2.767331 2.329968 6.071553 3.302966 4.099136 33 H 3.258828 3.891381 7.434638 2.590946 2.072423 34 H 3.393708 2.307485 6.344938 3.353590 2.058698 35 H 4.382831 4.941118 6.928962 2.531782 5.190691 36 H 4.786428 3.888626 5.438762 3.106251 5.164700 37 H 3.829600 4.586562 7.060119 3.847236 5.932804 38 H 5.193135 4.597700 6.379755 0.976568 2.439070 39 H 6.457743 4.491116 4.495504 2.324094 3.846832 40 H 6.933454 2.569963 2.608204 5.837234 5.206050 41 H 8.351478 5.192144 2.596894 4.754390 5.442319 42 H 5.844890 3.433842 6.098008 4.874753 2.130486 43 H 2.445345 6.812436 11.102912 6.169405 6.683908 44 H 7.989813 6.364038 7.067357 4.607794 3.129208 45 H 4.428951 8.668105 12.652737 7.015693 7.900220 46 H 4.904738 7.477696 10.168552 4.045220 6.161071 47 H 6.771441 10.836570 14.517405 8.493581 9.611226 48 H 7.113937 9.933138 12.431452 6.284643 8.260740 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965255 2.252689 0.000000 9 N 7.608567 10.732239 12.732879 0.000000 10 C 3.230968 2.969153 4.488041 10.390789 0.000000 11 C 2.494436 4.447386 5.929818 10.046184 1.559948 12 C 3.587258 2.425706 3.605243 10.452126 1.545800 13 C 4.669455 3.409319 4.386207 11.829840 1.533405 14 C 3.018719 5.376500 7.009919 10.085452 2.550050 15 C 1.298404 4.884406 6.488597 8.867674 2.553578 16 C 5.519574 4.295996 4.660006 12.929070 2.574570 17 C 5.495419 3.688848 4.700517 12.221395 2.546874 18 C 1.376535 5.988156 7.756274 6.861725 4.435824 19 C 6.849025 5.215000 5.202796 14.224106 3.864197 20 C 6.830129 4.713759 5.236720 13.573286 3.841974 21 C 6.059396 2.196954 1.323583 12.314866 3.594864 22 C 2.313965 6.459881 7.932429 7.769708 4.804980 23 C 7.391188 5.364032 5.450361 14.493981 4.329290 24 C 2.453223 6.715025 8.616096 5.392294 5.549628 25 C 6.403226 1.322767 1.352568 11.778924 4.116803 26 C 3.743571 7.843665 9.629187 4.830630 6.819577 27 C 2.828296 6.592888 8.676199 4.831229 5.636735 28 C 4.877498 8.717862 10.571973 3.509220 7.924428 29 C 4.213395 7.606817 9.708168 3.509467 6.928150 30 C 5.069972 8.615897 10.612537 2.590977 7.976334 31 C 6.464264 9.754251 11.758087 1.162662 9.295575 32 H 3.327770 4.959203 6.082577 10.933759 2.142262 33 H 2.973332 2.730972 4.162091 9.480779 2.159806 34 H 4.067894 3.300847 3.916560 11.132175 2.193589 35 H 2.788849 5.287379 7.161652 9.302595 2.828817 36 H 4.057109 5.499154 6.959182 11.051083 2.764487 37 H 3.250463 6.381103 7.969298 10.119639 3.498865 38 H 3.788906 1.921112 4.050897 9.739299 1.932031 39 H 5.268635 3.538008 4.939622 11.520401 2.709145 40 H 7.581010 6.051571 5.757958 15.063228 4.726866 41 H 7.571755 5.289490 5.822747 13.982243 4.712029 42 H 6.410488 3.226027 2.152650 12.919139 4.004112 43 H 3.358014 7.318746 8.674602 7.741252 5.824143 44 H 7.105962 2.102384 2.149523 11.944663 4.950602 45 H 4.108454 8.207613 9.828243 5.631449 7.095247 46 H 2.446428 5.909829 8.071615 5.650441 4.878456 47 H 5.844299 9.637835 11.410832 3.492091 8.893846 48 H 4.842048 7.791286 9.955867 3.492745 7.269585 11 12 13 14 15 11 C 0.000000 12 C 2.543905 0.000000 13 C 2.523986 2.526588 0.000000 14 C 1.529562 3.901755 3.066615 0.000000 15 C 1.504676 2.906170 3.870942 2.486006 0.000000 16 C 3.155077 3.098691 1.395175 3.813414 4.486555 17 C 3.570389 3.635380 1.396259 3.628648 4.915835 18 C 3.672381 4.449972 5.905581 4.275582 2.218704 19 C 4.435435 4.400198 2.450311 4.832719 5.824571 20 C 4.744288 4.800130 2.441083 4.681972 6.168733 21 C 4.896113 2.530897 3.609349 6.111024 5.431393 22 C 3.910863 4.571915 6.187060 4.756923 2.436326 23 C 5.069560 5.082651 2.795979 5.174582 6.526036 24 C 4.938461 5.579214 7.045041 5.325986 3.582483 25 C 5.634051 3.474968 4.213459 6.560448 6.142897 26 C 6.169016 6.680433 8.326436 6.619268 4.728361 27 C 5.218689 5.878835 7.078277 5.346782 4.120638 28 C 7.360433 7.819858 9.434191 7.689388 5.975592 29 C 6.581060 7.144577 8.348134 6.620555 5.505770 30 C 7.542274 8.027845 9.448875 7.694542 6.305335 31 C 8.916431 9.353205 10.749393 8.998867 7.715492 32 H 1.094340 2.812399 2.633390 2.149607 2.107383 33 H 2.798786 1.093063 3.463439 4.149456 2.579397 34 H 2.762752 1.089947 2.829973 4.230682 3.124546 35 H 2.165272 4.184998 3.537873 1.091003 2.743821 36 H 2.170606 4.234963 2.692074 1.092994 3.440917 37 H 2.162969 4.699320 4.008180 1.093023 2.718726 38 H 3.220053 2.409678 2.727010 3.781535 3.745985 39 H 3.761991 3.869233 2.130359 3.645880 4.943597 40 H 5.145088 5.084890 3.426299 5.607366 6.464658 41 H 5.629047 5.707714 3.426357 5.391021 7.026953 42 H 5.086383 2.870334 3.919245 6.387161 5.615869 43 H 4.944813 5.449418 7.188719 5.797053 3.496168 44 H 6.481065 4.457968 5.010557 7.275179 6.979247 45 H 6.356970 6.822032 8.582155 6.943195 4.859588 46 H 4.565199 5.319048 6.248832 4.562817 3.713250 47 H 8.300198 8.702591 10.410489 8.673872 6.872182 48 H 7.043919 7.602859 8.608952 6.935689 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640162 6.814385 0.000000 19 C 1.384617 2.782721 7.998740 0.000000 20 C 2.758209 1.391170 8.149144 2.424692 0.000000 21 C 3.745201 4.286229 6.826503 4.501781 4.967788 22 C 6.654399 7.289135 1.372955 8.007496 8.555835 23 C 2.367541 2.385237 8.645093 1.386525 1.385663 24 C 7.917179 7.797217 1.469653 9.267071 9.165119 25 C 4.877403 4.314683 7.252682 5.542742 5.040441 26 C 9.117280 9.143853 2.509712 10.483650 10.510489 27 C 8.133843 7.595214 2.481094 9.430974 8.962458 28 C 10.316539 10.141580 3.778457 11.674537 11.520310 29 C 9.454890 8.764010 3.760549 10.735049 10.120838 30 C 10.473357 9.976685 4.270776 11.794196 11.348866 31 C 11.819952 11.195611 5.699072 13.126088 12.557717 32 H 2.736671 3.856211 4.305583 3.967565 4.822936 33 H 4.135611 4.487372 3.628888 5.466145 5.742815 34 H 2.891517 4.123774 4.787394 4.167554 5.117468 35 H 4.548028 3.839381 4.089594 5.566256 4.988442 36 H 3.346990 3.002512 5.342232 4.128555 3.842464 37 H 4.527348 4.630573 4.294436 5.488990 5.574066 38 H 4.015309 2.893677 4.928860 5.068999 4.213316 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650560 1.083440 3.410889 41 H 3.842246 2.165456 8.917674 3.400455 1.084122 42 H 3.676719 4.781623 7.099764 4.361670 5.342925 43 H 7.572965 8.328515 2.219774 8.915367 9.581942 44 H 5.763258 4.862498 7.957095 6.323597 5.493064 45 H 9.229268 9.525629 2.744170 10.600425 10.868417 46 H 7.384595 6.650026 2.668756 8.634065 8.002264 47 H 11.240566 11.164904 4.653918 12.608473 12.543421 48 H 9.804316 8.857174 4.628125 11.028168 10.178676 21 22 23 24 25 21 C 0.000000 22 C 6.865948 0.000000 23 C 5.039556 8.844989 0.000000 24 C 7.829440 2.537077 9.800734 0.000000 25 C 2.089261 7.654336 5.589862 7.957156 0.000000 26 C 8.832818 3.023224 11.093425 1.402929 9.031082 27 C 8.047264 3.775616 9.772181 1.402358 7.828988 28 C 9.883734 4.406631 12.200190 2.424391 9.869811 29 C 9.185683 4.956927 11.006847 2.425269 8.778103 30 C 10.048537 5.215270 12.166151 2.801318 9.758562 31 C 11.280592 6.619936 13.437476 4.229632 10.842319 32 H 4.931884 4.210328 4.841142 5.685563 6.023742 33 H 3.201080 3.814197 6.125396 4.662860 3.870507 34 H 2.644237 4.596459 5.107482 6.057178 4.134348 35 H 6.395055 4.866624 5.723282 4.890103 6.515640 36 H 6.130171 5.780573 4.312113 6.390247 6.560749 37 H 6.992279 4.638607 5.929268 5.349266 7.579676 38 H 3.676280 5.656425 5.115819 5.627082 3.138939 39 H 4.673799 7.271886 3.372226 7.419977 4.258835 40 H 5.013275 8.508945 2.162166 9.982535 6.291749 41 H 5.752790 9.428330 2.144642 9.837118 5.505503 42 H 1.081205 6.933272 5.137601 8.217368 3.149045 43 H 7.602586 1.080620 9.816384 2.947117 8.460731 44 H 3.135030 8.473601 6.176458 8.521353 1.081467 45 H 8.944402 2.725133 11.329627 2.165025 9.367813 46 H 7.483369 4.041560 8.876560 2.146432 7.165932 47 H 10.712048 5.065679 13.185185 3.407463 10.756289 48 H 9.545918 5.899335 11.167616 3.408630 8.920348 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789124 1.385304 2.426790 0.000000 30 C 2.411086 2.410242 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451499 1.428315 32 H 6.806944 6.137008 8.074138 7.515962 8.388966 33 H 5.702607 5.025339 6.817179 6.259692 7.062553 34 H 7.053644 6.555487 8.283044 7.861972 8.645577 35 H 6.244821 4.653673 7.180611 5.842836 7.012850 36 H 7.699441 6.337564 8.754492 7.578707 8.706227 37 H 6.537365 5.502698 7.626060 6.756127 7.725679 38 H 6.923012 5.327087 7.787131 6.402998 7.564507 39 H 8.795979 7.039724 9.685880 8.116147 9.387698 40 H 11.140768 10.253843 12.380369 11.585363 12.589237 41 H 11.208773 9.502700 12.145393 10.583289 11.865240 42 H 9.154085 8.591914 10.284734 9.786071 10.577689 43 H 2.914461 4.322619 4.250900 5.322121 5.296508 44 H 9.592951 8.246298 10.320290 9.076008 10.086484 45 H 1.084896 3.404086 2.129720 3.873936 3.387458 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872649 1.084703 3.409391 2.159077 48 H 3.873956 2.147880 3.409589 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788818 0.000000 33 H 8.382867 3.255849 0.000000 34 H 10.009796 2.600633 1.779360 0.000000 35 H 8.253087 3.058781 4.262309 4.741956 0.000000 36 H 9.983812 2.497214 4.715091 4.522286 1.776201 37 H 9.031939 2.474118 4.856186 4.871231 1.774238 38 H 8.735333 4.031690 2.595586 3.460932 3.485528 39 H 10.537983 4.316344 4.524819 4.583195 3.536914 40 H 13.947796 4.492451 6.144160 4.647932 6.436512 41 H 13.011051 5.802897 6.595925 6.117687 5.550406 42 H 11.855602 4.892658 3.584229 2.543385 6.828128 43 H 6.630499 5.142563 4.653885 5.377232 5.923069 44 H 11.074454 6.955234 4.764885 5.186564 7.110745 45 H 4.579419 6.841217 5.856710 7.034525 6.728100 46 H 4.595269 5.568575 4.592216 6.086526 3.763803 47 H 2.674670 8.952490 7.678882 9.101184 8.210624 48 H 2.674655 8.044186 6.784367 8.412290 6.042172 36 37 38 39 40 36 H 0.000000 37 H 1.772509 0.000000 38 H 3.982947 4.816761 0.000000 39 H 3.162284 4.703707 2.407482 0.000000 40 H 4.931357 6.133361 6.047611 4.950174 0.000000 41 H 4.514417 6.282031 4.762401 2.499009 4.299208 42 H 6.394140 7.165903 4.506799 5.344443 4.652996 43 H 6.815862 5.598924 6.651017 8.332539 9.348808 44 H 7.244211 8.325850 3.662483 4.640548 7.107479 45 H 8.026922 6.781957 7.417758 9.289849 11.168921 46 H 5.484555 4.851623 4.468657 6.039632 9.508409 47 H 9.750013 8.557600 8.798388 10.735819 13.276503 48 H 7.809928 7.144204 6.524077 8.104356 11.935725 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473566 7.597265 0.000000 44 H 5.767381 4.166329 9.282294 0.000000 45 H 11.639439 9.143871 2.246335 10.011085 0.000000 46 H 8.494599 8.087713 4.795977 7.560024 4.296986 47 H 13.190866 11.066415 4.697613 11.212268 2.451836 48 H 10.536096 10.232377 6.345076 9.104365 4.958744 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305233 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3987100221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000007 -0.000001 -0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3127. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2394 718. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 Conv=0.42D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000800 -0.000002824 -0.000001762 2 9 -0.000000130 -0.000002302 -0.000000676 3 9 0.000000080 0.000001206 -0.000000113 4 8 -0.000000705 0.000000801 0.000000567 5 7 0.000000283 -0.000001563 0.000003015 6 7 0.000000193 0.000000148 -0.000001751 7 7 -0.000000669 0.000000671 0.000003828 8 7 0.000000042 -0.000000547 0.000004864 9 7 0.000000150 0.000002590 -0.000000313 10 6 0.000000092 0.000000592 0.000000027 11 6 0.000000337 -0.000001105 -0.000001261 12 6 0.000000141 -0.000001080 0.000001549 13 6 0.000000216 0.000000334 -0.000000417 14 6 0.000000171 0.000000941 -0.000002805 15 6 -0.000000397 -0.000001159 -0.000001310 16 6 -0.000000556 -0.000000939 -0.000000225 17 6 -0.000000260 0.000001846 0.000000306 18 6 0.000000420 -0.000001432 -0.000001043 19 6 0.000000805 -0.000000576 0.000000219 20 6 -0.000000204 0.000002155 0.000000207 21 6 -0.000000254 -0.000002155 0.000003571 22 6 0.000000200 -0.000002276 -0.000001997 23 6 -0.000000402 0.000000858 -0.000000471 24 6 -0.000000042 -0.000000370 -0.000000817 25 6 -0.000000434 0.000000511 0.000004060 26 6 0.000000176 -0.000001167 -0.000000833 27 6 0.000000156 0.000001437 -0.000001387 28 6 0.000000451 -0.000000501 -0.000000349 29 6 -0.000000614 0.000001938 -0.000000841 30 6 -0.000000061 0.000001196 -0.000000824 31 6 -0.000000841 0.000001690 0.000000273 32 1 0.000000623 -0.000001122 -0.000002238 33 1 0.000000103 -0.000001378 0.000001413 34 1 0.000000483 -0.000002327 0.000000616 35 1 -0.000000056 0.000001842 -0.000002394 36 1 0.000000129 0.000001474 -0.000002609 37 1 0.000000064 0.000000712 -0.000003774 38 1 -0.000000391 0.000001333 0.000001877 39 1 -0.000000254 0.000002792 0.000000539 40 1 0.000000040 -0.000001505 -0.000000823 41 1 -0.000000430 0.000003198 0.000000397 42 1 0.000000319 -0.000003059 0.000003069 43 1 0.000000332 -0.000003639 -0.000001700 44 1 -0.000000394 0.000001030 0.000005591 45 1 0.000000754 -0.000002188 -0.000001612 46 1 -0.000000120 0.000001848 -0.000000522 47 1 0.000000095 -0.000001109 -0.000000900 48 1 -0.000000441 0.000003180 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005591 RMS 0.000001549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001147 RMS 0.000000231 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -4.64D-10 DEPred=-5.33D-10 R= 8.71D-01 Trust test= 8.71D-01 RLast= 3.05D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00180 0.00288 0.00349 0.00488 Eigenvalues --- 0.00570 0.00997 0.01267 0.01398 0.01504 Eigenvalues --- 0.01804 0.01896 0.01942 0.02060 0.02072 Eigenvalues --- 0.02134 0.02145 0.02149 0.02164 0.02181 Eigenvalues --- 0.02188 0.02202 0.02213 0.02217 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02287 0.02449 Eigenvalues --- 0.02484 0.02520 0.02915 0.03886 0.04409 Eigenvalues --- 0.04870 0.04944 0.05532 0.05569 0.05614 Eigenvalues --- 0.05685 0.05887 0.06175 0.06435 0.06799 Eigenvalues --- 0.07288 0.08149 0.09014 0.09383 0.12409 Eigenvalues --- 0.14218 0.15006 0.15601 0.15897 0.15989 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16015 Eigenvalues --- 0.16050 0.16077 0.16251 0.16600 0.16797 Eigenvalues --- 0.17779 0.18564 0.20014 0.21513 0.22043 Eigenvalues --- 0.22541 0.22808 0.23389 0.23758 0.24092 Eigenvalues --- 0.24263 0.24499 0.24772 0.24890 0.24976 Eigenvalues --- 0.25070 0.25611 0.25961 0.26584 0.26865 Eigenvalues --- 0.28158 0.28982 0.29599 0.30114 0.30865 Eigenvalues --- 0.31993 0.33003 0.33892 0.34446 0.34470 Eigenvalues --- 0.34522 0.34552 0.34787 0.35128 0.35361 Eigenvalues --- 0.35408 0.35424 0.35480 0.35511 0.35558 Eigenvalues --- 0.35606 0.35655 0.35893 0.36003 0.36467 Eigenvalues --- 0.37070 0.41193 0.41971 0.42502 0.42880 Eigenvalues --- 0.43010 0.43888 0.45310 0.45911 0.46373 Eigenvalues --- 0.46792 0.47171 0.47367 0.47663 0.48028 Eigenvalues --- 0.48500 0.49096 0.49618 0.51296 0.52164 Eigenvalues --- 0.53298 0.54516 0.56467 0.57110 0.61593 Eigenvalues --- 0.64228 0.65483 1.26749 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-4.22022884D-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: 0.11211 0.88789 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011915 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 3.30137 0.00000 -0.00000 0.00001 0.00000 3.30137 R2 3.23238 -0.00000 0.00001 -0.00001 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00001 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00001 0.00000 2.50121 R14 2.55598 0.00000 -0.00001 0.00001 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94787 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00001 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00001 0.00001 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 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2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00001 0.00001 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 -0.00001 0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00001 -0.00001 0.00000 1.91965 A13 1.90865 0.00000 0.00001 -0.00001 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 -0.00001 0.00001 0.00000 1.94172 A16 1.96968 -0.00000 -0.00001 0.00001 -0.00000 1.96968 A17 1.85529 -0.00000 0.00001 -0.00001 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0.00000 -3.11721 D61 1.06339 0.00000 0.00001 -0.00001 0.00000 1.06340 D62 -1.02534 0.00000 0.00001 -0.00001 0.00000 -1.02534 D63 1.91792 -0.00000 -0.00007 0.00003 -0.00003 1.91788 D64 -1.25098 -0.00000 -0.00004 0.00001 -0.00003 -1.25101 D65 -2.18511 -0.00000 -0.00008 0.00005 -0.00003 -2.18514 D66 0.92918 0.00000 -0.00006 0.00003 -0.00003 0.92915 D67 -0.11999 -0.00000 -0.00007 0.00004 -0.00003 -0.12002 D68 2.99430 -0.00000 -0.00005 0.00002 -0.00003 2.99427 D69 -0.00178 -0.00000 -0.00001 0.00001 -0.00000 -0.00178 D70 3.14073 -0.00000 -0.00001 0.00001 -0.00000 3.14073 D71 3.13599 0.00000 0.00001 -0.00000 0.00000 3.13600 D72 -0.00469 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14147 0.00000 0.00001 -0.00001 0.00000 -3.14147 D74 0.00844 -0.00000 0.00001 -0.00001 0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13860 -0.00000 -0.00000 0.00000 -0.00000 -3.13861 D78 0.00301 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00084 D117 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00001 0.00001 3.14102 D120 -0.00046 -0.00000 0.00000 0.00001 0.00001 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000802 0.000006 NO RMS Displacement 0.000119 0.000004 NO Predicted change in Energy=-6.023743D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750634 -1.701384 2.561185 2 9 0 -3.564269 -1.136321 1.728134 3 9 0 -6.998722 -1.092930 -1.443951 4 8 0 -0.864814 0.296775 -1.249724 5 7 0 -2.135899 2.031927 0.742700 6 7 0 1.551024 -1.019906 0.226950 7 7 0 -1.833871 2.740150 -0.365676 8 7 0 -3.515696 3.729791 0.759792 9 7 0 8.659684 0.910899 -1.678114 10 6 0 -1.554964 -0.206870 -0.135086 11 6 0 -0.884064 -1.560066 0.255038 12 6 0 -1.434264 0.798756 1.032666 13 6 0 -3.029956 -0.450566 -0.476178 14 6 0 -0.801541 -2.504374 -0.945391 15 6 0 0.479745 -1.381697 0.865169 16 6 0 -3.962327 -0.899082 0.459788 17 6 0 -3.507830 -0.232034 -1.769786 18 6 0 2.650984 -0.965549 1.052773 19 6 0 -5.296978 -1.122485 0.166598 20 6 0 -4.838919 -0.442339 -2.115225 21 6 0 -3.140146 2.632423 1.397459 22 6 0 2.402171 -1.304280 2.359815 23 6 0 -5.712411 -0.884556 -1.134653 24 6 0 3.947840 -0.566669 0.488026 25 6 0 -2.691188 3.746067 -0.312292 26 6 0 5.110754 -0.517829 1.271262 27 6 0 4.033834 -0.223880 -0.869071 28 6 0 6.322870 -0.138877 0.720197 29 6 0 5.241091 0.156589 -1.431958 30 6 0 6.395038 0.201291 -0.638402 31 6 0 7.643438 0.592492 -1.211588 32 1 0 -1.525318 -2.012128 1.017934 33 1 0 -0.377117 1.029837 1.187034 34 1 0 -1.850477 0.392189 1.954324 35 1 0 -0.146623 -2.086696 -1.711495 36 1 0 -1.792531 -2.664950 -1.377582 37 1 0 -0.401286 -3.472319 -0.633017 38 1 0 -1.066628 1.250631 -1.305536 39 1 0 -2.801700 0.105769 -2.519906 40 1 0 -5.984011 -1.469567 0.929070 41 1 0 -5.197457 -0.269574 -3.123651 42 1 0 -3.552822 2.246288 2.319198 43 1 0 3.084788 -1.344058 3.196589 44 1 0 -2.712593 4.514165 -1.073304 45 1 0 5.075934 -0.778889 2.323703 46 1 0 3.135692 -0.260313 -1.475067 47 1 0 7.215934 -0.104976 1.334907 48 1 0 5.296564 0.419943 -2.482884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596231 4.267137 6.292363 0.000000 5 N 5.057328 3.612356 6.180066 2.931922 0.000000 6 N 2.560017 5.332291 8.711796 3.122577 4.813843 7 N 5.913831 4.733428 6.521569 2.773210 1.349555 8 N 7.137524 4.961763 6.344020 4.780265 2.187893 9 N 9.346055 12.853741 15.787838 9.553885 11.120326 10 C 3.849575 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087567 6.363476 2.390092 3.835012 12 C 3.655249 2.960595 6.377719 2.405320 1.448130 13 C 5.008291 2.369545 4.135253 2.417588 2.906505 14 C 3.917922 4.080683 6.375405 2.818343 5.020776 15 C 1.747012 4.142338 7.832170 3.016269 4.302257 16 C 5.222217 1.350346 3.589080 3.734580 3.465066 17 C 6.249065 3.613359 3.610212 2.745112 3.649699 18 C 2.535368 6.254170 9.968283 4.388142 5.656435 19 C 6.530143 2.332566 2.343219 4.864602 4.502735 20 C 7.395749 4.108254 2.353428 4.133872 4.647154 21 C 5.939217 3.806922 6.069635 4.199996 1.340826 22 C 1.710502 6.002136 10.143475 5.124972 5.859984 23 C 7.489818 3.587959 1.339283 4.990790 4.982145 24 C 3.975889 7.635061 11.128194 5.189119 6.620381 25 C 7.055333 5.363145 6.576579 4.013980 2.087973 26 C 4.698442 8.709035 12.423467 6.536541 7.700300 27 C 4.972834 8.081411 11.081653 4.940925 6.764029 28 C 6.072930 9.988311 13.529914 7.465466 8.732907 29 C 6.289790 9.444160 12.303433 6.110232 7.916187 30 C 6.761423 10.323638 13.480235 7.286171 8.833774 31 C 8.185746 11.715095 14.740675 8.513475 10.076043 32 H 2.767335 2.329966 6.071569 3.302965 4.099139 33 H 3.258785 3.891396 7.434640 2.590949 2.072422 34 H 3.393685 2.307507 6.344942 3.353590 2.058699 35 H 4.382845 4.941110 6.928955 2.531791 5.190699 36 H 4.786442 3.888603 5.438757 3.106255 5.164702 37 H 3.829628 4.586544 7.060119 3.847240 5.932808 38 H 5.193107 4.597706 6.379747 0.976568 2.439065 39 H 6.457736 4.491118 4.495503 2.324086 3.846814 40 H 6.933467 2.569962 2.608204 5.837233 5.206069 41 H 8.351480 5.192144 2.596894 4.754382 5.442308 42 H 5.844861 3.433880 6.098024 4.874751 2.130485 43 H 2.445342 6.812450 11.102921 6.169391 6.683892 44 H 7.989774 6.364070 7.067375 4.607796 3.129209 45 H 4.428952 8.668077 12.652713 7.015620 7.900050 46 H 4.904744 7.477791 10.168606 4.045389 6.161374 47 H 6.771439 10.836562 14.517388 8.493539 9.611131 48 H 7.113940 9.933227 12.431501 6.284778 8.261017 6 7 8 9 10 6 N 0.000000 7 N 5.093794 0.000000 8 N 6.965285 2.252688 0.000000 9 N 7.608569 10.732350 12.733005 0.000000 10 C 3.230984 2.969156 4.488048 10.390832 0.000000 11 C 2.494436 4.447390 5.929827 10.046187 1.559950 12 C 3.587290 2.425707 3.605244 10.452209 1.545800 13 C 4.669466 3.409325 4.386223 11.829874 1.533405 14 C 3.018706 5.376505 7.009929 10.085422 2.550052 15 C 1.298405 4.884406 6.488603 8.867677 2.553580 16 C 5.519587 4.296012 4.660037 12.929107 2.574573 17 C 5.495425 3.688840 4.700520 12.221420 2.546873 18 C 1.376536 5.988165 7.756287 6.861725 4.435831 19 C 6.849036 5.215014 5.202829 14.224135 3.864199 20 C 6.830134 4.713753 5.236727 13.573305 3.841973 21 C 6.059428 2.196954 1.323584 12.314982 3.594868 22 C 2.313965 6.459858 7.932408 7.769708 4.804972 23 C 7.391195 5.364036 5.450383 14.494003 4.329291 24 C 2.453226 6.715061 8.616136 5.392294 5.549647 25 C 6.403252 1.322767 1.352569 11.779046 4.116809 26 C 3.743575 7.843584 9.629097 4.830630 6.819554 27 C 2.828298 6.593091 8.676412 4.831227 5.636816 28 C 4.877502 8.717817 10.571922 3.509220 7.924418 29 C 4.213397 7.607025 9.708391 3.509466 6.928229 30 C 5.069974 8.615981 10.612630 2.590977 7.976369 31 C 6.464266 9.754352 11.758199 1.162663 9.295614 32 H 3.327768 4.959206 6.082588 10.933757 2.142263 33 H 2.973371 2.730973 4.162087 9.480875 2.159807 34 H 4.067928 3.300848 3.916562 11.132257 2.193589 35 H 2.788837 5.287389 7.161665 9.302566 2.828823 36 H 4.057098 5.499160 6.959194 11.051055 2.764488 37 H 3.250444 6.381108 7.969307 10.119585 3.498867 38 H 3.788925 1.921110 4.050895 9.739373 1.932029 39 H 5.268640 3.537988 4.939610 11.520424 2.709144 40 H 7.581023 6.051590 5.758000 15.063261 4.726868 41 H 7.571758 5.289477 5.822746 13.982255 4.712028 42 H 6.410520 3.226026 2.152651 12.919251 4.004114 43 H 3.358015 7.318722 8.674578 7.741254 5.824135 44 H 7.105985 2.102384 2.149524 11.944790 4.950609 45 H 4.108461 8.207423 9.828027 5.631447 7.095186 46 H 2.446429 5.910167 8.071957 5.650439 4.878592 47 H 5.844303 9.637722 11.410700 3.492093 8.893813 48 H 4.842049 7.791600 9.956202 3.492745 7.269697 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523989 2.526589 0.000000 14 C 1.529562 3.901759 3.066614 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155079 3.098701 1.395175 3.813405 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672382 4.449991 5.905588 4.275578 2.218705 19 C 4.435438 4.400205 2.450312 4.832711 5.824579 20 C 4.744296 4.800127 2.441084 4.681979 6.168738 21 C 4.896120 2.530897 3.609359 6.111031 5.431399 22 C 3.910863 4.571905 6.187058 4.756930 2.436326 23 C 5.069566 5.082653 2.795980 5.174580 6.526043 24 C 4.938463 5.579253 7.045056 5.325975 3.582485 25 C 5.634058 3.474970 4.213473 6.560457 6.142898 26 C 6.169020 6.680388 8.326418 6.619301 4.728364 27 C 5.218691 5.878987 7.078339 5.346712 4.120641 28 C 7.360438 7.819841 9.434183 7.689408 5.975595 29 C 6.581063 7.144726 8.348196 6.620489 5.505773 30 C 7.542277 8.027914 9.448902 7.694519 6.305337 31 C 8.916434 9.353282 10.749425 8.998840 7.715494 32 H 1.094339 2.812397 2.633398 2.149606 2.107382 33 H 2.798787 1.093063 3.463441 4.149460 2.579400 34 H 2.762757 1.089947 2.829974 4.230685 3.124558 35 H 2.165274 4.185007 3.537873 1.091003 2.743822 36 H 2.170606 4.234963 2.692071 1.092994 3.440916 37 H 2.162968 4.699322 4.008179 1.093023 2.718727 38 H 3.220053 2.409676 2.727006 3.781539 3.745982 39 H 3.762001 3.869223 2.130360 3.645899 4.943599 40 H 5.145092 5.084901 3.426299 5.607355 6.464668 41 H 5.629056 5.707708 3.426358 5.391032 7.026957 42 H 5.086389 2.870331 3.919252 6.387165 5.615876 43 H 4.944812 5.449407 7.188716 5.797058 3.496167 44 H 6.481072 4.457970 5.010572 7.275189 6.979247 45 H 6.356979 6.821907 8.582108 6.943269 4.859594 46 H 4.565200 5.319290 6.248935 4.562693 3.713254 47 H 8.300203 8.702528 10.410462 8.673913 6.872184 48 H 7.043920 7.603067 8.609041 6.935589 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640175 6.814387 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758209 1.391170 8.149148 2.424692 0.000000 21 C 3.745227 4.286227 6.826521 4.501808 4.967789 22 C 6.654406 7.289131 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917199 7.797225 1.469654 9.267088 9.165125 25 C 4.877429 4.314683 7.252691 5.542769 5.040443 26 C 9.117271 9.143831 2.509713 10.483643 10.510471 27 C 8.133902 7.595266 2.481095 9.431021 8.962499 28 C 10.316540 10.141566 3.778458 11.674537 11.520297 29 C 9.454948 8.764062 3.760550 10.735097 10.120879 30 C 10.473388 9.976703 4.270777 11.794221 11.348880 31 C 11.819986 11.195634 5.699072 13.126116 12.557734 32 H 2.736678 3.856225 4.305583 3.967575 4.822953 33 H 4.135618 4.487368 3.628909 5.466151 5.742812 34 H 2.891527 4.123769 4.787420 4.167562 5.117466 35 H 4.548021 3.839386 4.089591 5.566247 4.988442 36 H 3.346973 3.002525 5.342229 4.128540 3.842473 37 H 4.527338 4.630584 4.294430 5.488981 5.574075 38 H 4.015309 2.893664 4.928865 5.068996 4.213303 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676744 4.781621 7.099784 4.361697 5.342927 43 H 7.572972 8.328511 2.219775 8.915376 9.581941 44 H 5.763284 4.862499 7.957099 6.323624 5.493068 45 H 9.229235 9.525582 2.744173 10.600399 10.868379 46 H 7.384684 6.650116 2.668758 8.634137 8.002335 47 H 11.240549 11.164873 4.653918 12.608459 12.543393 48 H 9.804397 8.857254 4.628126 11.028235 10.178739 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039571 8.844994 0.000000 24 C 7.829483 2.537077 9.800745 0.000000 25 C 2.089262 7.654310 5.589878 7.957192 0.000000 26 C 8.832744 3.023223 11.093413 1.402930 9.030988 27 C 8.047460 3.775618 9.772222 1.402359 7.829202 28 C 9.883697 4.406630 12.200184 2.424392 9.869755 29 C 9.185885 4.956929 11.006888 2.425270 8.778329 30 C 10.048626 5.215270 12.166169 2.801318 9.758652 31 C 11.280697 6.619935 13.437496 4.229632 10.842429 32 H 4.931892 4.210328 4.841157 5.685563 6.023750 33 H 3.201077 3.814178 6.125397 4.662907 3.870505 34 H 2.644238 4.596459 5.107485 6.057221 4.134350 35 H 6.395065 4.866631 5.723276 4.890092 6.515652 36 H 6.130177 5.780578 4.312108 6.390238 6.560760 37 H 6.992286 4.638621 5.929268 5.349246 7.579685 38 H 3.676276 5.656406 5.115811 5.627107 3.138938 39 H 4.673786 7.271877 3.372226 7.419981 4.258820 40 H 5.013310 8.508959 2.162166 9.982555 6.291781 41 H 5.752786 9.428327 2.144642 9.837121 5.505497 42 H 1.081205 6.933261 5.137616 8.217411 3.149046 43 H 7.602570 1.080619 9.816390 2.947118 8.460704 44 H 3.135031 8.473571 6.176476 8.521385 1.081467 45 H 8.944213 2.725132 11.329597 2.165027 9.367597 46 H 7.483680 4.041564 8.876626 2.146432 7.166286 47 H 10.711940 5.065677 13.185165 3.407463 10.756155 48 H 9.546214 5.899338 11.167676 3.408631 8.920692 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806950 6.137003 8.074143 7.515957 8.388965 33 H 5.702551 5.025521 6.817159 6.259868 7.062634 34 H 7.053612 6.555625 8.283037 7.862108 8.645646 35 H 6.244853 4.653599 7.180631 5.842768 7.012827 36 H 7.699471 6.337503 8.754511 7.578647 8.706206 37 H 6.537421 5.502578 7.626093 6.756012 7.725637 38 H 6.922961 5.327232 7.787105 6.403143 7.564565 39 H 8.795951 7.039777 9.685861 8.116200 9.387714 40 H 11.140768 10.253890 12.380375 11.585411 12.589265 41 H 11.208751 9.502735 12.145377 10.583323 11.865249 42 H 9.154019 8.592097 10.284702 9.786261 10.577775 43 H 2.914460 4.322624 4.250900 5.322126 5.296510 44 H 9.592847 8.246518 10.320225 9.076243 10.086574 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382956 3.255843 0.000000 34 H 10.009872 2.600633 1.779359 0.000000 35 H 8.253061 3.058782 4.262321 4.741964 0.000000 36 H 9.983787 2.497214 4.715093 4.522284 1.776201 37 H 9.031889 2.474116 4.856190 4.871233 1.774237 38 H 8.735401 4.031688 2.595589 3.460929 3.485537 39 H 10.538003 4.316359 4.524811 4.583187 3.536929 40 H 13.947827 4.492461 6.144170 4.647944 6.436500 41 H 13.011062 5.802915 6.595919 6.117683 5.550410 42 H 11.855704 4.892664 3.584222 2.543383 6.828136 43 H 6.630501 5.142561 4.653866 5.377231 5.923075 44 H 11.074566 6.955242 4.764884 5.186566 7.110757 45 H 4.579416 6.841231 5.856558 7.034417 6.728171 46 H 4.595267 5.568566 4.592504 6.086736 3.763663 47 H 2.674670 8.952496 7.678808 9.101134 8.210665 48 H 2.674656 8.044177 6.784609 8.412478 6.042066 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982951 4.816764 0.000000 39 H 3.162311 4.703727 2.407463 0.000000 40 H 4.931337 6.133347 6.047611 4.950174 0.000000 41 H 4.514433 6.282045 4.762385 2.499008 4.299209 42 H 6.394143 7.165907 4.506794 5.344431 4.653033 43 H 6.815866 5.598936 6.650999 8.332530 9.348823 44 H 7.244225 8.325858 3.662484 4.640534 7.107512 45 H 8.026988 6.782086 7.417641 9.289795 11.168903 46 H 5.484447 4.851416 4.468913 6.039729 9.508477 47 H 9.750051 8.557672 8.798321 10.735781 13.276496 48 H 7.809835 7.144033 6.524294 8.104441 11.935788 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473563 7.597253 0.000000 44 H 5.767377 4.166331 9.282262 0.000000 45 H 11.639400 9.143694 2.246332 10.010855 0.000000 46 H 8.494662 8.087998 4.795983 7.560390 4.296989 47 H 13.190834 11.066317 4.697611 11.212118 2.451831 48 H 10.536152 10.232651 6.345082 9.104733 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3956703181 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 -0.000006 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1586 1006. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2280. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3199 2883. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 Conv=0.34D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000240 -0.000002587 -0.000002151 2 9 0.000000320 -0.000002168 -0.000000678 3 9 -0.000000063 0.000001154 -0.000000124 4 8 -0.000000098 0.000001005 0.000000560 5 7 -0.000000243 -0.000001101 0.000003004 6 7 0.000000193 -0.000000037 -0.000001292 7 7 0.000000079 0.000000404 0.000003314 8 7 0.000000193 -0.000001185 0.000004966 9 7 -0.000000378 0.000002424 0.000000013 10 6 0.000000148 -0.000000079 0.000000089 11 6 0.000000174 -0.000000394 -0.000001518 12 6 0.000000161 -0.000001263 0.000000989 13 6 -0.000000196 0.000000413 -0.000000408 14 6 0.000000062 0.000000972 -0.000002793 15 6 0.000000145 -0.000001150 -0.000001287 16 6 -0.000000173 -0.000000896 -0.000000182 17 6 -0.000000124 0.000001814 0.000000496 18 6 -0.000000078 -0.000001012 -0.000001397 19 6 0.000000346 -0.000000540 -0.000000292 20 6 -0.000000488 0.000001985 0.000000380 21 6 -0.000000174 -0.000001642 0.000003300 22 6 0.000000635 -0.000002678 -0.000001647 23 6 -0.000000115 0.000000983 -0.000000422 24 6 0.000000248 -0.000000301 -0.000000972 25 6 -0.000000735 -0.000000009 0.000004909 26 6 0.000000097 -0.000001122 -0.000001266 27 6 -0.000000116 0.000001312 -0.000000887 28 6 -0.000000029 -0.000000423 -0.000000970 29 6 -0.000000170 0.000001917 -0.000000177 30 6 -0.000000001 0.000001138 -0.000000658 31 6 -0.000000141 0.000001932 -0.000000262 32 1 0.000000352 -0.000001333 -0.000001952 33 1 0.000000160 -0.000001419 0.000001368 34 1 0.000000176 -0.000002410 0.000000823 35 1 -0.000000100 0.000001950 -0.000002231 36 1 0.000000011 0.000001470 -0.000002673 37 1 0.000000114 0.000000689 -0.000003787 38 1 -0.000000153 0.000001659 0.000001649 39 1 -0.000000292 0.000002614 0.000000650 40 1 0.000000168 -0.000001488 -0.000000815 41 1 -0.000000418 0.000003193 0.000000512 42 1 0.000000131 -0.000002858 0.000003135 43 1 0.000000580 -0.000003505 -0.000001831 44 1 -0.000000418 0.000001001 0.000005626 45 1 0.000000347 -0.000002386 -0.000001412 46 1 -0.000000225 0.000001846 -0.000000534 47 1 0.000000203 -0.000001068 -0.000001013 48 1 -0.000000357 0.000003175 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001530 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 0.000000081 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 36 DE= -3.55D-11 DEPred=-6.02D-11 R= 5.89D-01 Trust test= 5.89D-01 RLast= 3.63D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00184 0.00286 0.00344 0.00485 Eigenvalues --- 0.00563 0.00996 0.01258 0.01402 0.01507 Eigenvalues --- 0.01804 0.01899 0.01941 0.02059 0.02072 Eigenvalues --- 0.02132 0.02142 0.02150 0.02165 0.02181 Eigenvalues --- 0.02189 0.02204 0.02213 0.02217 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02287 0.02456 Eigenvalues --- 0.02483 0.02520 0.02904 0.03905 0.04503 Eigenvalues --- 0.04858 0.04941 0.05522 0.05543 0.05611 Eigenvalues --- 0.05680 0.05877 0.06168 0.06483 0.06851 Eigenvalues --- 0.07301 0.08151 0.09005 0.09376 0.12389 Eigenvalues --- 0.14468 0.14945 0.15434 0.15884 0.15987 Eigenvalues --- 0.16000 0.16002 0.16004 0.16009 0.16015 Eigenvalues --- 0.16049 0.16073 0.16231 0.16585 0.16872 Eigenvalues --- 0.17862 0.18636 0.20027 0.21456 0.22030 Eigenvalues --- 0.22554 0.22816 0.23383 0.23781 0.24054 Eigenvalues --- 0.24287 0.24462 0.24740 0.24878 0.24978 Eigenvalues --- 0.25070 0.25602 0.25943 0.26563 0.26977 Eigenvalues --- 0.28113 0.29004 0.29604 0.29993 0.31040 Eigenvalues --- 0.32003 0.33012 0.33895 0.34448 0.34474 Eigenvalues --- 0.34524 0.34576 0.34787 0.35153 0.35319 Eigenvalues --- 0.35408 0.35422 0.35477 0.35511 0.35561 Eigenvalues --- 0.35599 0.35666 0.35892 0.36015 0.36475 Eigenvalues --- 0.36990 0.41151 0.41957 0.42484 0.42862 Eigenvalues --- 0.43023 0.43814 0.45281 0.45924 0.46423 Eigenvalues --- 0.46755 0.47122 0.47382 0.47667 0.47992 Eigenvalues --- 0.48567 0.49065 0.49754 0.51257 0.52227 Eigenvalues --- 0.53279 0.54536 0.56499 0.57102 0.61517 Eigenvalues --- 0.64116 0.65491 1.26737 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-8.30436530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57023 0.42977 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005082 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 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0.00000 -0.73051 D7 1.39076 -0.00000 -0.00000 0.00000 0.00000 1.39076 D8 3.10536 -0.00000 -0.00000 0.00000 -0.00000 3.10536 D9 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00000 -0.00000 -0.98478 D11 1.10153 0.00000 -0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 0.00000 0.00000 -0.00000 -0.00000 -3.12226 D13 2.11190 -0.00000 -0.00000 0.00000 -0.00000 2.11189 D14 -2.08497 0.00000 -0.00000 0.00000 -0.00000 -2.08498 D15 -0.02558 0.00000 -0.00000 0.00000 -0.00000 -0.02558 D16 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 0.00000 -0.00000 0.00000 -3.13756 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00514 D25 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 0.00000 -0.00000 0.00000 0.00000 0.00781 D27 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00000 0.00001 -0.92399 D31 1.24451 0.00000 0.00000 0.00000 0.00001 1.24452 D32 -2.99044 -0.00000 0.00000 0.00000 0.00001 -2.99043 D33 -2.99452 -0.00000 0.00000 0.00000 0.00001 -2.99451 D34 -0.82602 -0.00000 0.00000 0.00000 0.00001 -0.82601 D35 1.22222 -0.00000 0.00000 0.00000 0.00001 1.22223 D36 1.17262 0.00000 0.00000 0.00000 0.00001 1.17262 D37 -2.94207 0.00000 0.00000 0.00000 0.00001 -2.94206 D38 -0.89383 0.00000 0.00000 0.00000 0.00001 -0.89382 D39 1.16668 0.00000 0.00000 -0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 0.00000 -3.06528 D43 1.13340 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0.00000 1.06340 D62 -1.02534 0.00000 -0.00000 0.00000 0.00000 -1.02534 D63 1.91788 0.00000 0.00001 -0.00000 0.00001 1.91790 D64 -1.25101 0.00000 0.00001 -0.00000 0.00001 -1.25100 D65 -2.18514 -0.00000 0.00001 -0.00000 0.00001 -2.18514 D66 0.92915 -0.00000 0.00001 -0.00000 0.00001 0.92916 D67 -0.12002 -0.00000 0.00001 -0.00000 0.00001 -0.12001 D68 2.99427 0.00000 0.00001 -0.00000 0.00001 2.99428 D69 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14073 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 0.00000 0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 -0.00000 0.00001 -0.00000 0.00001 3.13858 D87 -3.14016 -0.00000 -0.00001 -0.00000 -0.00001 -3.14017 D88 -0.00191 0.00000 0.00001 -0.00000 0.00000 -0.00191 D89 -3.11899 0.00000 0.00007 0.00000 0.00007 -3.11892 D90 0.02285 0.00000 0.00007 0.00000 0.00007 0.02292 D91 0.02145 0.00000 0.00008 0.00000 0.00008 0.02152 D92 -3.11990 0.00000 0.00008 0.00000 0.00008 -3.11982 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00001 0.00000 0.00001 0.00200 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.13985 0.00000 0.00001 -0.00000 0.00001 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00001 0.00000 -0.00001 3.13974 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000342 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.243004D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701394 2.561192 2 9 0 -3.564268 -1.136290 1.728148 3 9 0 -6.998728 -1.092922 -1.443929 4 8 0 -0.864810 0.296748 -1.249737 5 7 0 -2.135883 2.031927 0.742674 6 7 0 1.551020 -1.019912 0.226958 7 7 0 -1.833854 2.740138 -0.365711 8 7 0 -3.515674 3.729797 0.759751 9 7 0 8.659662 0.910953 -1.678103 10 6 0 -1.554961 -0.206881 -0.135091 11 6 0 -0.884066 -1.560076 0.255046 12 6 0 -1.434251 0.798758 1.032650 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801544 -2.504394 -0.945376 15 6 0 0.479742 -1.381706 0.865177 16 6 0 -3.962327 -0.899067 0.459799 17 6 0 -3.507831 -0.232057 -1.769786 18 6 0 2.650980 -0.965557 1.052780 19 6 0 -5.296980 -1.122465 0.166616 20 6 0 -4.838922 -0.442357 -2.115218 21 6 0 -3.140128 2.632433 1.397427 22 6 0 2.402169 -1.304291 2.359822 23 6 0 -5.712415 -0.884552 -1.134638 24 6 0 3.947835 -0.566670 0.488033 25 6 0 -2.691168 3.746059 -0.312335 26 6 0 5.110766 -0.517913 1.271247 27 6 0 4.033806 -0.223787 -0.869041 28 6 0 6.322878 -0.138947 0.720183 29 6 0 5.241059 0.156696 -1.431927 30 6 0 6.395025 0.201317 -0.638393 31 6 0 7.643420 0.592534 -1.211578 32 1 0 -1.525323 -2.012130 1.017945 33 1 0 -0.377103 1.029835 1.187011 34 1 0 -1.850463 0.392201 1.954314 35 1 0 -0.146621 -2.086724 -1.711481 36 1 0 -1.792534 -2.664967 -1.377569 37 1 0 -0.401295 -3.472338 -0.632994 38 1 0 -1.066617 1.250605 -1.305557 39 1 0 -2.801699 0.105730 -2.519912 40 1 0 -5.984014 -1.469531 0.929095 41 1 0 -5.197462 -0.269605 -3.123646 42 1 0 -3.552803 2.246310 2.319171 43 1 0 3.084787 -1.344065 3.196596 44 1 0 -2.712572 4.514149 -1.073354 45 1 0 5.075964 -0.779056 2.323669 46 1 0 3.135649 -0.260159 -1.475019 47 1 0 7.215957 -0.105112 1.334875 48 1 0 5.296515 0.420124 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596238 4.267138 6.292363 0.000000 5 N 5.057337 3.612346 6.180063 2.931924 0.000000 6 N 2.560017 5.332286 8.711795 3.122572 4.813828 7 N 5.913842 4.733420 6.521566 2.773212 1.349556 8 N 7.137534 4.961749 6.344012 4.780266 2.187893 9 N 9.346055 12.853724 15.787829 9.553865 11.120276 10 C 3.849580 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655258 2.960590 6.377719 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917918 4.080696 6.375413 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016271 4.302254 16 C 5.222217 1.350346 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254165 9.968282 4.388141 5.656425 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939226 3.806907 6.069627 4.199997 1.340827 22 C 1.710502 6.002133 10.143474 5.124978 5.859986 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635053 11.128192 5.189112 6.620360 25 C 7.055344 5.363134 6.576573 4.013982 2.087973 26 C 4.698443 8.709039 12.423472 6.536555 7.700325 27 C 4.972833 8.081385 11.081638 4.940884 6.763944 28 C 6.072931 9.988310 13.529916 7.465473 8.732918 29 C 6.289789 9.444134 12.303417 6.110193 7.916101 30 C 6.761423 10.323624 13.480228 7.286155 8.833734 31 C 8.185746 11.715079 14.740666 8.513456 10.075997 32 H 2.767334 2.329974 6.071567 3.302965 4.099141 33 H 3.258798 3.891393 7.434639 2.590949 2.072422 34 H 3.393690 2.307501 6.344941 3.353590 2.058698 35 H 4.382839 4.941121 6.928968 2.531786 5.190697 36 H 4.786439 3.888621 5.438767 3.106246 5.164701 37 H 3.829622 4.586557 7.060124 3.847237 5.932807 38 H 5.193115 4.597705 6.379750 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569962 2.608203 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844869 3.433864 6.098015 4.874752 2.130485 43 H 2.445343 6.812447 11.102919 6.169397 6.683895 44 H 7.989786 6.364060 7.067369 4.607798 3.129209 45 H 4.428954 8.668095 12.652727 7.015653 7.900121 46 H 4.904740 7.477752 10.168582 4.045315 6.161240 47 H 6.771440 10.836569 14.517396 8.493557 9.611168 48 H 7.113938 9.933191 12.431477 6.284718 8.260894 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608567 10.732296 12.732942 0.000000 10 C 3.230977 2.969156 4.488047 10.390812 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587275 2.425707 3.605244 10.452170 1.545800 13 C 4.669462 3.409324 4.386220 11.829858 1.533406 14 C 3.018710 5.376504 7.009928 10.085430 2.550052 15 C 1.298405 4.884405 6.488599 8.867675 2.553579 16 C 5.519584 4.296007 4.660027 12.929091 2.574573 17 C 5.495423 3.688844 4.700521 12.221406 2.546873 18 C 1.376535 5.988158 7.756277 6.861725 4.435828 19 C 6.849033 5.215009 5.202817 14.224122 3.864199 20 C 6.830133 4.713755 5.236726 13.573294 3.841973 21 C 6.059413 2.196954 1.323584 12.314927 3.594867 22 C 2.313965 6.459863 7.932410 7.769708 4.804974 23 C 7.391194 5.364034 5.450376 14.493992 4.329291 24 C 2.453224 6.715042 8.616114 5.392294 5.549639 25 C 6.403239 1.322767 1.352569 11.778985 4.116809 26 C 3.743573 7.843614 9.629130 4.830630 6.819563 27 C 2.828296 6.592999 8.676315 4.831227 5.636780 28 C 4.877500 8.717831 10.571937 3.509220 7.924422 29 C 4.213395 7.606930 9.708289 3.509466 6.928193 30 C 5.069972 8.615939 10.612583 2.590977 7.976353 31 C 6.464264 9.754303 11.758143 1.162663 9.295596 32 H 3.327768 4.959208 6.082589 10.933756 2.142264 33 H 2.973351 2.730972 4.162088 9.480830 2.159807 34 H 4.067911 3.300848 3.916562 11.132218 2.193589 35 H 2.788838 5.287386 7.161663 9.302570 2.828823 36 H 4.057100 5.499157 6.959192 11.051060 2.764485 37 H 3.250453 6.381107 7.969306 10.119607 3.498866 38 H 3.788914 1.921113 4.050897 9.739336 1.932029 39 H 5.268636 3.537996 4.939616 11.520410 2.709143 40 H 7.581021 6.051583 5.757985 15.063248 4.726869 41 H 7.571757 5.289482 5.822748 13.982246 4.712028 42 H 6.410504 3.226026 2.152651 12.919199 4.004113 43 H 3.358015 7.318727 8.674582 7.741255 5.824138 44 H 7.105973 2.102384 2.149524 11.944725 4.950609 45 H 4.108460 8.207501 9.828114 5.631447 7.095213 46 H 2.446427 5.910018 8.071805 5.650440 4.878531 47 H 5.844301 9.637765 11.410749 3.492093 8.893827 48 H 4.842047 7.791460 9.956052 3.492745 7.269647 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570395 3.635376 1.396259 3.628657 4.915837 18 C 3.672382 4.449981 5.905586 4.275579 2.218705 19 C 4.435441 4.400203 2.450311 4.832722 5.824578 20 C 4.744295 4.800128 2.441083 4.681981 6.168737 21 C 4.896119 2.530898 3.609356 6.111030 5.431395 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938462 5.579234 7.045050 5.325977 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680405 8.326426 6.619285 4.728363 27 C 5.218689 5.878919 7.078312 5.346738 4.120639 28 C 7.360435 7.819846 9.434187 7.689397 5.975594 29 C 6.581060 7.144659 8.348168 6.620513 5.505771 30 C 7.542274 8.027882 9.448890 7.694525 6.305336 31 C 8.916431 9.353246 10.749410 8.998847 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579397 34 H 2.762755 1.089947 2.829974 4.230685 3.124551 35 H 2.165274 4.185003 3.537879 1.091003 2.743820 36 H 2.170606 4.234963 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718729 38 H 3.220052 2.409675 2.727008 3.781535 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943597 40 H 5.145095 5.084899 3.426299 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391032 7.026956 42 H 5.086388 2.870332 3.919249 6.387165 5.615872 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979246 45 H 6.356977 6.821959 8.582130 6.943238 4.859593 46 H 4.565197 5.319182 6.248889 4.562741 3.713251 47 H 8.300200 8.702553 10.410474 8.673893 6.872183 48 H 7.043917 7.602974 8.609001 6.935626 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745217 4.286228 6.826510 4.501796 4.967788 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797221 1.469654 9.267082 9.165122 25 C 4.877421 4.314685 7.252683 5.542759 5.040443 26 C 9.117277 9.143840 2.509713 10.483648 10.510479 27 C 8.133878 7.595242 2.481094 9.431001 8.962480 28 C 10.316541 10.141571 3.778457 11.674539 11.520302 29 C 9.454923 8.764038 3.760549 10.735077 10.120859 30 C 10.473376 9.976693 4.270777 11.794211 11.348872 31 C 11.819972 11.195622 5.699072 13.126104 12.557724 32 H 2.736681 3.856221 4.305582 3.967576 4.822949 33 H 4.135617 4.487368 3.628897 5.466150 5.742813 34 H 2.891525 4.123771 4.787406 4.167560 5.117467 35 H 4.548032 3.839391 4.089588 5.566259 4.988451 36 H 3.346988 3.002521 5.342229 4.128555 3.842474 37 H 4.527346 4.630582 4.294435 5.488990 5.574075 38 H 4.015309 2.893669 4.928860 5.068997 4.213308 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676734 4.781620 7.099772 4.361685 5.342925 43 H 7.572970 8.328512 2.219775 8.915374 9.581942 44 H 5.763276 4.862502 7.957092 6.323616 5.493068 45 H 9.229253 9.525603 2.744173 10.600414 10.868397 46 H 7.384645 6.650075 2.668757 8.634106 8.002302 47 H 11.240558 11.164885 4.653918 12.608467 12.543405 48 H 9.804362 8.857217 4.628125 11.028206 10.178709 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039564 8.844993 0.000000 24 C 7.829461 2.537077 9.800741 0.000000 25 C 2.089262 7.654315 5.589873 7.957171 0.000000 26 C 8.832772 3.023224 11.093420 1.402930 9.031023 27 C 8.047373 3.775618 9.772204 1.402359 7.829105 28 C 9.883708 4.406632 12.200187 2.424391 9.869772 29 C 9.185794 4.956929 11.006869 2.425270 8.778225 30 C 10.048583 5.215271 12.166160 2.801318 9.758607 31 C 11.280647 6.619936 13.437486 4.229631 10.842374 32 H 4.931893 4.210329 4.841155 5.685562 6.023751 33 H 3.201078 3.814182 6.125397 4.662883 3.870505 34 H 2.644239 4.596455 5.107484 6.057199 4.134350 35 H 6.395063 4.866625 5.723288 4.890091 6.515650 36 H 6.130176 5.780577 4.312118 6.390239 6.560756 37 H 6.992285 4.638620 5.929273 5.349256 7.579684 38 H 3.676278 5.656410 5.115814 5.627093 3.138941 39 H 4.673790 7.271878 3.372226 7.419977 4.258828 40 H 5.013296 8.508957 2.162165 9.982550 6.291769 41 H 5.752786 9.428329 2.144642 9.837119 5.505500 42 H 1.081205 6.933262 5.137608 8.217390 3.149046 43 H 7.602572 1.080620 9.816389 2.947119 8.460710 44 H 3.135031 8.473578 6.176471 8.521365 1.081467 45 H 8.944291 2.725135 11.329613 2.165027 9.367685 46 H 7.483543 4.041561 8.876596 2.146432 7.166130 47 H 10.711982 5.065679 13.185174 3.407463 10.756205 48 H 9.546082 5.899337 11.167648 3.408630 8.920538 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074141 7.515957 8.388964 33 H 5.702572 5.025440 6.817164 6.259789 7.062595 34 H 7.053623 6.555563 8.283037 7.862046 8.645613 35 H 6.244834 4.653623 7.180616 5.842789 7.012830 36 H 7.699456 6.337523 8.754499 7.578665 8.706209 37 H 6.537399 5.502629 7.626080 6.756060 7.725655 38 H 6.922979 5.327166 7.787112 6.403076 7.564536 39 H 8.795961 7.039751 9.685866 8.116174 9.387704 40 H 11.140772 10.253872 12.380375 11.585392 12.589255 41 H 11.208760 9.502718 12.145383 10.583306 11.865243 42 H 9.154044 8.592015 10.284712 9.786176 10.577734 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592884 8.246417 10.320244 9.076134 10.086526 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382914 3.255847 0.000000 34 H 10.009836 2.600636 1.779359 0.000000 35 H 8.253064 3.058782 4.262314 4.741961 0.000000 36 H 9.983791 2.497215 4.715090 4.522286 1.776201 37 H 9.031910 2.474115 4.856188 4.871233 1.774238 38 H 8.735367 4.031689 2.595586 3.460929 3.485532 39 H 10.537990 4.316353 4.524812 4.583188 3.536928 40 H 13.947815 4.492464 6.144168 4.647942 6.436515 41 H 13.011054 5.802910 6.595920 6.117684 5.550417 42 H 11.855656 4.892665 3.584225 2.543384 6.828134 43 H 6.630502 5.142562 4.653870 5.377227 5.923070 44 H 11.074508 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856621 7.034462 6.728137 46 H 4.595268 5.568567 4.592376 6.086642 3.763715 47 H 2.674670 8.952494 7.678836 9.101153 8.210641 48 H 2.674656 8.044178 6.784502 8.412394 6.042103 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816761 0.000000 39 H 3.162297 4.703719 2.407469 0.000000 40 H 4.931356 6.133360 6.047611 4.950174 0.000000 41 H 4.514430 6.282043 4.762390 2.499009 4.299208 42 H 6.394144 7.165907 4.506796 5.344434 4.653017 43 H 6.815865 5.598935 6.651003 8.332532 9.348820 44 H 7.244220 8.325857 3.662486 4.640543 7.107500 45 H 8.026960 6.782035 7.417689 9.289817 11.168917 46 H 5.484486 4.851503 4.468799 6.039684 9.508449 47 H 9.750032 8.557643 8.798345 10.735794 13.276503 48 H 7.809867 7.144104 6.524196 8.104400 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473565 7.597254 0.000000 44 H 5.767380 4.166331 9.282268 0.000000 45 H 11.639418 9.143768 2.246336 10.010947 0.000000 46 H 8.494633 8.087872 4.795981 7.560227 4.296988 47 H 13.190846 11.066355 4.697614 11.212173 2.451832 48 H 10.536124 10.232529 6.345081 9.104567 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968630799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3475 3301. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2404. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000418 -0.000002853 -0.000001987 2 9 0.000000310 -0.000002201 -0.000000780 3 9 -0.000000140 0.000001152 -0.000000174 4 8 -0.000000197 0.000001306 0.000000553 5 7 -0.000000081 -0.000001083 0.000002774 6 7 0.000000125 -0.000000190 -0.000001298 7 7 -0.000000144 0.000000352 0.000003466 8 7 -0.000000112 -0.000001087 0.000004826 9 7 -0.000000226 0.000002478 -0.000000052 10 6 0.000000008 0.000000045 0.000000043 11 6 0.000000197 -0.000000397 -0.000001497 12 6 0.000000077 -0.000001321 0.000001178 13 6 -0.000000048 0.000000355 -0.000000064 14 6 0.000000057 0.000001025 -0.000002647 15 6 0.000000136 -0.000000993 -0.000001444 16 6 0.000000046 -0.000000861 -0.000000247 17 6 -0.000000189 0.000001774 0.000000364 18 6 0.000000193 -0.000000993 -0.000001451 19 6 0.000000204 -0.000000565 -0.000000366 20 6 -0.000000343 0.000002054 0.000000268 21 6 -0.000000028 -0.000001756 0.000003514 22 6 0.000000439 -0.000002569 -0.000001705 23 6 -0.000000082 0.000000930 -0.000000235 24 6 0.000000095 -0.000000313 -0.000001013 25 6 -0.000000384 0.000000093 0.000004769 26 6 0.000000145 -0.000001134 -0.000001176 27 6 -0.000000070 0.000001249 -0.000000735 28 6 0.000000149 -0.000000382 -0.000000962 29 6 -0.000000203 0.000001942 -0.000000427 30 6 -0.000000057 0.000001133 -0.000000514 31 6 -0.000000343 0.000001840 -0.000000191 32 1 0.000000272 -0.000001294 -0.000001996 33 1 0.000000091 -0.000001390 0.000001342 34 1 0.000000236 -0.000002373 0.000000807 35 1 -0.000000103 0.000001910 -0.000002256 36 1 -0.000000011 0.000001437 -0.000002696 37 1 0.000000128 0.000000672 -0.000003795 38 1 -0.000000229 0.000001421 0.000001677 39 1 -0.000000360 0.000002661 0.000000607 40 1 0.000000181 -0.000001485 -0.000000784 41 1 -0.000000400 0.000003200 0.000000504 42 1 0.000000169 -0.000002928 0.000003162 43 1 0.000000512 -0.000003490 -0.000001799 44 1 -0.000000436 0.000001009 0.000005627 45 1 0.000000401 -0.000002321 -0.000001469 46 1 -0.000000198 0.000001848 -0.000000598 47 1 0.000000161 -0.000001064 -0.000000990 48 1 -0.000000370 0.000003156 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001524 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 0.000000026 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 37 DE= -4.55D-11 DEPred=-2.24D-11 R= 2.03D+00 Trust test= 2.03D+00 RLast= 1.57D-04 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00041 0.00182 0.00288 0.00339 0.00485 Eigenvalues --- 0.00562 0.00996 0.01255 0.01411 0.01506 Eigenvalues --- 0.01804 0.01902 0.01949 0.02059 0.02072 Eigenvalues --- 0.02130 0.02141 0.02151 0.02168 0.02181 Eigenvalues --- 0.02190 0.02204 0.02213 0.02218 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02287 0.02461 Eigenvalues --- 0.02483 0.02520 0.02916 0.03901 0.04512 Eigenvalues --- 0.04866 0.04944 0.05535 0.05557 0.05613 Eigenvalues --- 0.05679 0.05885 0.06185 0.06479 0.06879 Eigenvalues --- 0.07325 0.08156 0.09004 0.09385 0.12402 Eigenvalues --- 0.14498 0.14997 0.15260 0.15875 0.15985 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16051 0.16075 0.16223 0.16587 0.16886 Eigenvalues --- 0.17837 0.18678 0.20096 0.21524 0.22025 Eigenvalues --- 0.22569 0.22818 0.23369 0.23783 0.24029 Eigenvalues --- 0.24300 0.24453 0.24744 0.24890 0.24976 Eigenvalues --- 0.25069 0.25630 0.25940 0.26554 0.27116 Eigenvalues --- 0.28177 0.29108 0.29732 0.30029 0.31146 Eigenvalues --- 0.31992 0.33037 0.33898 0.34448 0.34472 Eigenvalues --- 0.34525 0.34576 0.34789 0.35170 0.35334 Eigenvalues --- 0.35409 0.35421 0.35478 0.35513 0.35569 Eigenvalues --- 0.35604 0.35676 0.35890 0.36029 0.36470 Eigenvalues --- 0.36992 0.41126 0.41948 0.42522 0.42861 Eigenvalues --- 0.43030 0.43923 0.45267 0.45910 0.46427 Eigenvalues --- 0.46733 0.47135 0.47396 0.47660 0.47957 Eigenvalues --- 0.48722 0.49190 0.49879 0.51196 0.52189 Eigenvalues --- 0.53261 0.54489 0.56518 0.57122 0.61542 Eigenvalues --- 0.63937 0.65539 1.26652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.08059401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53585 0.46415 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.278244D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701383 2.561189 2 9 0 -3.564266 -1.136303 1.728142 3 9 0 -6.998727 -1.092922 -1.443934 4 8 0 -0.864811 0.296760 -1.249733 5 7 0 -2.135891 2.031925 0.742687 6 7 0 1.551022 -1.019910 0.226953 7 7 0 -1.833861 2.740144 -0.365692 8 7 0 -3.515688 3.729790 0.759769 9 7 0 8.659674 0.910924 -1.678107 10 6 0 -1.554962 -0.206877 -0.135090 11 6 0 -0.884064 -1.560072 0.255040 12 6 0 -1.434256 0.798756 1.032657 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801540 -2.504383 -0.945387 15 6 0 0.479743 -1.381701 0.865172 16 6 0 -3.962326 -0.899073 0.459795 17 6 0 -3.507832 -0.232046 -1.769786 18 6 0 2.650981 -0.965551 1.052777 19 6 0 -5.296979 -1.122472 0.166611 20 6 0 -4.838923 -0.442348 -2.115219 21 6 0 -3.140140 2.632423 1.397440 22 6 0 2.402169 -1.304281 2.359819 23 6 0 -5.712414 -0.884551 -1.134642 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691179 3.746061 -0.312314 26 6 0 5.110760 -0.517873 1.271255 27 6 0 4.033820 -0.223832 -0.869056 28 6 0 6.322874 -0.138914 0.720191 29 6 0 5.241076 0.156644 -1.431941 30 6 0 6.395032 0.201304 -0.638397 31 6 0 7.643430 0.592512 -1.211581 32 1 0 -1.525320 -2.012131 1.017937 33 1 0 -0.377109 1.029835 1.187021 34 1 0 -1.850468 0.392193 1.954318 35 1 0 -0.146617 -2.086709 -1.711489 36 1 0 -1.792529 -2.664955 -1.377581 37 1 0 -0.401291 -3.472329 -0.633009 38 1 0 -1.066618 1.250617 -1.305547 39 1 0 -2.801701 0.105746 -2.519910 40 1 0 -5.984012 -1.469545 0.929087 41 1 0 -5.197463 -0.269590 -3.123646 42 1 0 -3.552817 2.246293 2.319181 43 1 0 3.084786 -1.344056 3.196594 44 1 0 -2.712582 4.514156 -1.073328 45 1 0 5.075949 -0.778975 2.323686 46 1 0 3.135670 -0.260233 -1.475042 47 1 0 7.215946 -0.105048 1.334892 48 1 0 5.296540 0.420036 -2.482858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596232 4.267137 6.292364 0.000000 5 N 5.057326 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711797 3.122574 4.813835 7 N 5.913831 4.733422 6.521568 2.773213 1.349556 8 N 7.137522 4.961750 6.344006 4.780265 2.187893 9 N 9.346055 12.853730 15.787836 9.553875 11.120302 10 C 3.849575 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655248 2.960590 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142336 7.832169 3.016269 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745114 3.649700 18 C 2.535368 6.254165 9.968283 4.388141 5.656428 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133874 4.647153 21 C 5.939216 3.806907 6.069621 4.199996 1.340827 22 C 1.710502 6.002131 10.143474 5.124974 5.859981 23 C 7.489815 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635055 11.128194 5.189115 6.620370 25 C 7.055333 5.363135 6.576572 4.013982 2.087973 26 C 4.698442 8.709034 12.423470 6.536548 7.700312 27 C 4.972833 8.081396 11.081647 4.940903 6.763985 28 C 6.072930 9.988308 13.529916 7.465469 8.732913 29 C 6.289789 9.444145 12.303427 6.110212 7.916143 30 C 6.761422 10.323629 13.480233 7.286163 8.833754 31 C 8.185746 11.715085 14.740673 8.513466 10.076021 32 H 2.767335 2.329971 6.071568 3.302965 4.099141 33 H 3.258786 3.891392 7.434638 2.590949 2.072422 34 H 3.393681 2.307500 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928969 2.531788 5.190698 36 H 4.786443 3.888618 5.438767 3.106246 5.164700 37 H 3.829631 4.586553 7.060124 3.847237 5.932807 38 H 5.193106 4.597706 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846817 40 H 6.933463 2.569963 2.608202 5.837234 5.206061 41 H 8.351478 5.192145 2.596894 4.754384 5.442308 42 H 5.844859 3.433862 6.098006 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169393 6.683889 44 H 7.989774 6.364062 7.067369 4.607798 3.129209 45 H 4.428952 8.668083 12.652719 7.015636 7.900086 46 H 4.904741 7.477769 10.168596 4.045350 6.161304 47 H 6.771439 10.836563 14.517392 8.493549 9.611150 48 H 7.113939 9.933207 12.431492 6.284747 8.260954 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965277 2.252688 0.000000 9 N 7.608568 10.732323 12.732977 0.000000 10 C 3.230980 2.969157 4.488046 10.390822 0.000000 11 C 2.494436 4.447390 5.929825 10.046184 1.559950 12 C 3.587281 2.425707 3.605244 10.452189 1.545800 13 C 4.669464 3.409326 4.386217 11.829866 1.533406 14 C 3.018707 5.376504 7.009926 10.085424 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660025 12.929099 2.574573 17 C 5.495425 3.688845 4.700516 12.221415 2.546874 18 C 1.376535 5.988159 7.756281 6.861725 4.435828 19 C 6.849035 5.215011 5.202814 14.224129 3.864198 20 C 6.830135 4.713756 5.236720 13.573303 3.841973 21 C 6.059420 2.196954 1.323584 12.314957 3.594866 22 C 2.313965 6.459856 7.932406 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493999 4.329291 24 C 2.453225 6.715049 8.616125 5.392294 5.549642 25 C 6.403245 1.322767 1.352569 11.779018 4.116809 26 C 3.743573 7.843598 9.629115 4.830630 6.819558 27 C 2.828297 6.593042 8.676363 4.831227 5.636797 28 C 4.877500 8.717823 10.571932 3.509220 7.924420 29 C 4.213396 7.606976 9.708340 3.509466 6.928210 30 C 5.069973 8.615959 10.612608 2.590977 7.976361 31 C 6.464265 9.754327 11.758174 1.162663 9.295605 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973360 2.730971 4.162088 9.480852 2.159808 34 H 4.067918 3.300848 3.916562 11.132236 2.193589 35 H 2.788834 5.287388 7.161663 9.302563 2.828823 36 H 4.057098 5.499157 6.959189 11.051053 2.764484 37 H 3.250449 6.381108 7.969305 10.119596 3.498866 38 H 3.788917 1.921114 4.050897 9.739351 1.932030 39 H 5.268639 3.537997 4.939611 11.520419 2.709144 40 H 7.581022 6.051586 5.757983 15.063254 4.726869 41 H 7.571759 5.289482 5.822741 13.982254 4.712028 42 H 6.410512 3.226026 2.152651 12.919229 4.004112 43 H 3.358015 7.318719 8.674576 7.741254 5.824135 44 H 7.105979 2.102384 2.149524 11.944759 4.950608 45 H 4.108460 8.207461 9.828073 5.631447 7.095199 46 H 2.446428 5.910089 8.071879 5.650439 4.878560 47 H 5.844302 9.637743 11.410728 3.492093 8.893820 48 H 4.842048 7.791528 9.956127 3.492745 7.269671 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449984 5.905587 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571902 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938462 5.579242 7.045053 5.325975 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680395 8.326422 6.619291 4.728363 27 C 5.218689 5.878951 7.078326 5.346723 4.120640 28 C 7.360436 7.819843 9.434185 7.689400 5.975594 29 C 6.581061 7.144691 8.348182 6.620499 5.505772 30 C 7.542275 8.027897 9.448896 7.694520 6.305336 31 C 8.916432 9.353263 10.749418 8.998841 7.715493 32 H 1.094339 2.812400 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230684 3.124551 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145095 5.084898 3.426299 5.607366 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919245 6.387163 5.615873 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821932 8.582119 6.943251 4.859593 46 H 4.565198 5.319233 6.248912 4.562715 3.713252 47 H 8.300201 8.702540 10.410468 8.673901 6.872183 48 H 7.043918 7.603019 8.609021 6.935606 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286223 6.826515 4.501792 4.967782 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797224 1.469654 9.267085 9.165125 25 C 4.877421 4.314683 7.252685 5.542759 5.040441 26 C 9.117273 9.143837 2.509713 10.483645 10.510476 27 C 8.133889 7.595255 2.481095 9.431011 8.962491 28 C 10.316540 10.141570 3.778457 11.674537 11.520301 29 C 9.454936 8.764052 3.760550 10.735087 10.120871 30 C 10.473381 9.976700 4.270777 11.794216 11.348878 31 C 11.819979 11.195630 5.699072 13.126110 12.557732 32 H 2.736680 3.856223 4.305582 3.967576 4.822951 33 H 4.135616 4.487368 3.628901 5.466149 5.742813 34 H 2.891523 4.123769 4.787410 4.167558 5.117465 35 H 4.548032 3.839393 4.089586 5.566259 4.988453 36 H 3.346986 3.002521 5.342228 4.128553 3.842475 37 H 4.527344 4.630582 4.294435 5.488988 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781614 7.099778 4.361678 5.342917 43 H 7.572969 8.328511 2.219775 8.915373 9.581941 44 H 5.763277 4.862500 7.957093 6.323617 5.493067 45 H 9.229242 9.525593 2.744173 10.600405 10.868389 46 H 7.384664 6.650097 2.668757 8.634121 8.002320 47 H 11.240553 11.164880 4.653918 12.608462 12.543401 48 H 9.804380 8.857237 4.628126 11.028221 10.178727 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829473 2.537077 9.800744 0.000000 25 C 2.089262 7.654309 5.589871 7.957181 0.000000 26 C 8.832759 3.023223 11.093417 1.402930 9.031006 27 C 8.047416 3.775618 9.772215 1.402359 7.829152 28 C 9.883705 4.406631 12.200186 2.424391 9.869764 29 C 9.185840 4.956929 11.006880 2.425270 8.778277 30 C 10.048606 5.215270 12.166166 2.801318 9.758630 31 C 11.280674 6.619935 13.437493 4.229631 10.842402 32 H 4.931892 4.210329 4.841156 5.685562 6.023751 33 H 3.201079 3.814176 6.125396 4.662893 3.870505 34 H 2.644239 4.596453 5.107482 6.057207 4.134349 35 H 6.395063 4.866626 5.723289 4.890088 6.515650 36 H 6.130173 5.780579 4.312117 6.390236 6.560754 37 H 6.992283 4.638625 5.929272 5.349253 7.579683 38 H 3.676278 5.656404 5.115816 5.627096 3.138941 39 H 4.673785 7.271877 3.372226 7.419981 4.258825 40 H 5.013293 8.508956 2.162165 9.982552 6.291770 41 H 5.752780 9.428329 2.144642 9.837122 5.505497 42 H 1.081205 6.933260 5.137600 8.217402 3.149046 43 H 7.602568 1.080620 9.816388 2.947118 8.460703 44 H 3.135031 8.473570 6.176471 8.521374 1.081467 45 H 8.944254 2.725133 11.329605 2.165027 9.367642 46 H 7.483609 4.041562 8.876612 2.146432 7.166205 47 H 10.711964 5.065677 13.185170 3.407463 10.756181 48 H 9.546148 5.899337 11.167664 3.408630 8.920615 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702561 5.025478 6.817161 6.259826 7.062613 34 H 7.053615 6.555591 8.283035 7.862075 8.645628 35 H 6.244839 4.653607 7.180619 5.842774 7.012824 36 H 7.699461 6.337510 8.754502 7.578653 8.706204 37 H 6.537411 5.502605 7.626087 6.756037 7.725646 38 H 6.922967 5.327194 7.787105 6.403105 7.564547 39 H 8.795958 7.039765 9.685865 8.116189 9.387711 40 H 11.140769 10.253881 12.380374 11.585402 12.589260 41 H 11.208758 9.502729 12.145383 10.583318 11.865249 42 H 9.154034 8.592057 10.284710 9.786220 10.577758 43 H 2.914461 4.322623 4.250901 5.322126 5.296510 44 H 9.592865 8.246466 10.320235 9.076188 10.086550 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382934 3.255847 0.000000 34 H 10.009852 2.600635 1.779359 0.000000 35 H 8.253058 3.058782 4.262315 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522285 1.776201 37 H 9.031899 2.474115 4.856189 4.871232 1.774238 38 H 8.735380 4.031689 2.595585 3.460929 3.485533 39 H 10.537999 4.316354 4.524812 4.583188 3.536931 40 H 13.947821 4.492463 6.144167 4.647940 6.436514 41 H 13.011062 5.802912 6.595920 6.117683 5.550420 42 H 11.855683 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653865 5.377224 5.923071 44 H 11.074538 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856589 7.034438 6.728149 46 H 4.595267 5.568566 4.592436 6.086686 3.763686 47 H 2.674670 8.952495 7.678822 9.101142 8.210648 48 H 2.674656 8.044177 6.784553 8.412433 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407471 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499010 4.299208 42 H 6.394140 7.165904 4.506796 5.344428 4.653012 43 H 6.815867 5.598940 6.650997 8.332531 9.348819 44 H 7.244219 8.325857 3.662486 4.640540 7.107502 45 H 8.026972 6.782061 7.417662 9.289807 11.168909 46 H 5.484463 4.851461 4.468850 6.039707 9.508463 47 H 9.750039 8.557658 8.798330 10.735789 13.276498 48 H 7.809847 7.144069 6.524240 8.104422 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473564 7.597252 0.000000 44 H 5.767378 4.166331 9.282260 0.000000 45 H 11.639410 9.143734 2.246333 10.010902 0.000000 46 H 8.494650 8.087933 4.795982 7.560306 4.296988 47 H 13.190843 11.066340 4.697612 11.212147 2.451832 48 H 10.536142 10.232591 6.345081 9.104649 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966521873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3148 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000500 -0.000002900 -0.000001923 2 9 0.000000275 -0.000002226 -0.000000703 3 9 -0.000000134 0.000001161 -0.000000183 4 8 -0.000000284 0.000001323 0.000000577 5 7 0.000000050 -0.000001053 0.000002722 6 7 0.000000180 -0.000000169 -0.000001300 7 7 -0.000000381 0.000000282 0.000003573 8 7 -0.000000153 -0.000001022 0.000004787 9 7 -0.000000339 0.000002461 0.000000004 10 6 -0.000000013 0.000000065 0.000000074 11 6 0.000000149 -0.000000377 -0.000001581 12 6 0.000000067 -0.000001256 0.000001235 13 6 0.000000000 0.000000342 -0.000000033 14 6 0.000000046 0.000001022 -0.000002616 15 6 0.000000152 -0.000000995 -0.000001476 16 6 0.000000087 -0.000000823 -0.000000382 17 6 -0.000000184 0.000001760 0.000000373 18 6 0.000000232 -0.000001039 -0.000001328 19 6 0.000000143 -0.000000557 -0.000000411 20 6 -0.000000287 0.000002063 0.000000254 21 6 0.000000044 -0.000001904 0.000003516 22 6 0.000000390 -0.000002546 -0.000001764 23 6 -0.000000084 0.000000899 -0.000000159 24 6 0.000000077 -0.000000325 -0.000001052 25 6 -0.000000250 0.000000197 0.000004667 26 6 0.000000108 -0.000001163 -0.000001190 27 6 -0.000000111 0.000001235 -0.000000633 28 6 0.000000117 -0.000000476 -0.000000761 29 6 -0.000000397 0.000001973 -0.000000539 30 6 -0.000000210 0.000001097 -0.000000431 31 6 0.000000120 0.000001967 -0.000000416 32 1 0.000000275 -0.000001291 -0.000001994 33 1 0.000000081 -0.000001398 0.000001335 34 1 0.000000253 -0.000002378 0.000000803 35 1 -0.000000095 0.000001917 -0.000002260 36 1 -0.000000018 0.000001428 -0.000002697 37 1 0.000000145 0.000000660 -0.000003798 38 1 -0.000000268 0.000001359 0.000001696 39 1 -0.000000352 0.000002671 0.000000589 40 1 0.000000201 -0.000001474 -0.000000773 41 1 -0.000000397 0.000003195 0.000000506 42 1 0.000000164 -0.000002924 0.000003174 43 1 0.000000469 -0.000003465 -0.000001859 44 1 -0.000000459 0.000001033 0.000005624 45 1 0.000000407 -0.000002350 -0.000001498 46 1 -0.000000190 0.000001885 -0.000000605 47 1 0.000000218 -0.000001084 -0.000001001 48 1 -0.000000344 0.000003203 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000322 RMS 0.000000048 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 38 DE= -6.82D-12 DEPred=-9.28D-12 R= 7.35D-01 Trust test= 7.35D-01 RLast= 7.34D-05 DXMaxT set to 8.41D-02 ITU= 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00187 0.00281 0.00334 0.00481 Eigenvalues --- 0.00554 0.00995 0.01241 0.01407 0.01504 Eigenvalues --- 0.01804 0.01903 0.01928 0.02060 0.02072 Eigenvalues --- 0.02127 0.02139 0.02152 0.02167 0.02180 Eigenvalues --- 0.02191 0.02204 0.02213 0.02217 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02288 0.02468 Eigenvalues --- 0.02482 0.02520 0.02897 0.03896 0.04561 Eigenvalues --- 0.04849 0.04939 0.05510 0.05556 0.05611 Eigenvalues --- 0.05678 0.05871 0.06190 0.06486 0.06849 Eigenvalues --- 0.07319 0.08143 0.09010 0.09380 0.12366 Eigenvalues --- 0.14429 0.14938 0.15146 0.15862 0.15984 Eigenvalues --- 0.16000 0.16001 0.16004 0.16009 0.16015 Eigenvalues --- 0.16053 0.16073 0.16208 0.16595 0.16872 Eigenvalues --- 0.17805 0.18602 0.19968 0.21509 0.22027 Eigenvalues --- 0.22558 0.22796 0.23366 0.23809 0.24009 Eigenvalues --- 0.24286 0.24395 0.24731 0.24865 0.24975 Eigenvalues --- 0.25063 0.25605 0.25932 0.26544 0.27190 Eigenvalues --- 0.28147 0.29184 0.29512 0.29930 0.31181 Eigenvalues --- 0.31981 0.32979 0.33920 0.34448 0.34473 Eigenvalues --- 0.34525 0.34583 0.34785 0.35165 0.35276 Eigenvalues --- 0.35409 0.35425 0.35476 0.35514 0.35571 Eigenvalues --- 0.35608 0.35670 0.35891 0.36018 0.36495 Eigenvalues --- 0.36887 0.41254 0.41986 0.42466 0.42837 Eigenvalues --- 0.43024 0.43845 0.45165 0.45861 0.46397 Eigenvalues --- 0.46726 0.47137 0.47394 0.47662 0.47947 Eigenvalues --- 0.48814 0.49205 0.49873 0.51147 0.52158 Eigenvalues --- 0.53206 0.54506 0.56474 0.57078 0.61494 Eigenvalues --- 0.63757 0.65542 1.26736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-4.31432861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29155 0.70845 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.683715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701392 2.561191 2 9 0 -3.564266 -1.136294 1.728147 3 9 0 -6.998729 -1.092921 -1.443928 4 8 0 -0.864811 0.296750 -1.249737 5 7 0 -2.135884 2.031927 0.742677 6 7 0 1.551020 -1.019912 0.226957 7 7 0 -1.833853 2.740140 -0.365705 8 7 0 -3.515677 3.729794 0.759753 9 7 0 8.659665 0.910946 -1.678103 10 6 0 -1.554961 -0.206880 -0.135091 11 6 0 -0.884066 -1.560075 0.255044 12 6 0 -1.434252 0.798757 1.032651 13 6 0 -3.029955 -0.450572 -0.476177 14 6 0 -0.801543 -2.504391 -0.945380 15 6 0 0.479742 -1.381705 0.865176 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507832 -0.232053 -1.769785 18 6 0 2.650980 -0.965556 1.052779 19 6 0 -5.296980 -1.122467 0.166616 20 6 0 -4.838924 -0.442353 -2.115217 21 6 0 -3.140131 2.632430 1.397429 22 6 0 2.402169 -1.304289 2.359821 23 6 0 -5.712415 -0.884551 -1.134637 24 6 0 3.947835 -0.566670 0.488033 25 6 0 -2.691169 3.746060 -0.312330 26 6 0 5.110764 -0.517901 1.271249 27 6 0 4.033810 -0.223800 -0.869045 28 6 0 6.322877 -0.138937 0.720186 29 6 0 5.241064 0.156682 -1.431931 30 6 0 6.395026 0.201315 -0.638394 31 6 0 7.643423 0.592529 -1.211578 32 1 0 -1.525323 -2.012131 1.017942 33 1 0 -0.377104 1.029834 1.187013 34 1 0 -1.850464 0.392198 1.954314 35 1 0 -0.146618 -2.086721 -1.711483 36 1 0 -1.792532 -2.664963 -1.377574 37 1 0 -0.401295 -3.472337 -0.632999 38 1 0 -1.066616 1.250608 -1.305555 39 1 0 -2.801701 0.105735 -2.519911 40 1 0 -5.984013 -1.469534 0.929094 41 1 0 -5.197464 -0.269599 -3.123644 42 1 0 -3.552809 2.246304 2.319171 43 1 0 3.084786 -1.344064 3.196595 44 1 0 -2.712572 4.514151 -1.073347 45 1 0 5.075960 -0.779032 2.323674 46 1 0 3.135655 -0.260181 -1.475026 47 1 0 7.215953 -0.105092 1.334881 48 1 0 5.296522 0.420100 -2.482841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596237 4.267137 6.292364 0.000000 5 N 5.057334 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332286 8.711796 3.122573 4.813829 7 N 5.913839 4.733422 6.521568 2.773213 1.349556 8 N 7.137531 4.961750 6.344008 4.780265 2.187893 9 N 9.346055 12.853724 15.787831 9.553868 11.120282 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968282 4.388142 5.656425 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647154 21 C 5.939224 3.806907 6.069622 4.199996 1.340827 22 C 1.710502 6.002131 10.143474 5.124978 5.859985 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635052 11.128192 5.189114 6.620362 25 C 7.055341 5.363135 6.576573 4.013982 2.087973 26 C 4.698443 8.709036 12.423472 6.536553 7.700320 27 C 4.972833 8.081387 11.081641 4.940890 6.763955 28 C 6.072931 9.988308 13.529916 7.465472 8.732914 29 C 6.289789 9.444136 12.303421 6.110198 7.916112 30 C 6.761423 10.323624 13.480230 7.286157 8.833738 31 C 8.185746 11.715080 14.740669 8.513459 10.076002 32 H 2.767334 2.329973 6.071567 3.302965 4.099142 33 H 3.258795 3.891393 7.434639 2.590950 2.072422 34 H 3.393687 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941121 6.928971 2.531787 5.190697 36 H 4.786441 3.888621 5.438768 3.106244 5.164700 37 H 3.829625 4.586555 7.060124 3.847237 5.932807 38 H 5.193112 4.597706 6.379752 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844867 3.433862 6.098008 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169397 6.683893 44 H 7.989782 6.364061 7.067370 4.607798 3.129209 45 H 4.428954 8.668090 12.652725 7.015649 7.900110 46 H 4.904740 7.477756 10.168587 4.045325 6.161257 47 H 6.771440 10.836566 14.517395 8.493555 9.611161 48 H 7.113938 9.933194 12.431483 6.284727 8.260909 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608568 10.732301 12.732950 0.000000 10 C 3.230978 2.969157 4.488047 10.390814 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587276 2.425707 3.605244 10.452174 1.545800 13 C 4.669463 3.409326 4.386218 11.829860 1.533406 14 C 3.018709 5.376504 7.009927 10.085428 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296009 4.660026 12.929093 2.574573 17 C 5.495424 3.688845 4.700517 12.221410 2.546873 18 C 1.376535 5.988156 7.756278 6.861725 4.435828 19 C 6.849034 5.215011 5.202815 14.224124 3.864199 20 C 6.830135 4.713757 5.236722 13.573298 3.841973 21 C 6.059415 2.196954 1.323584 12.314934 3.594866 22 C 2.313965 6.459860 7.932409 7.769708 4.804974 23 C 7.391195 5.364037 5.450372 14.493994 4.329291 24 C 2.453225 6.715041 8.616116 5.392294 5.549639 25 C 6.403240 1.322767 1.352569 11.778992 4.116809 26 C 3.743573 7.843607 9.629125 4.830630 6.819562 27 C 2.828296 6.593009 8.676327 4.831228 5.636785 28 C 4.877500 8.717826 10.571934 3.509220 7.924421 29 C 4.213395 7.606941 9.708302 3.509466 6.928198 30 C 5.069972 8.615942 10.612588 2.590977 7.976355 31 C 6.464264 9.754306 11.758150 1.162663 9.295598 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973353 2.730971 4.162088 9.480835 2.159808 34 H 4.067912 3.300848 3.916562 11.132222 2.193589 35 H 2.788836 5.287388 7.161663 9.302567 2.828823 36 H 4.057099 5.499157 6.959189 11.051057 2.764484 37 H 3.250453 6.381108 7.969305 10.119606 3.498866 38 H 3.788914 1.921113 4.050897 9.739338 1.932030 39 H 5.268638 3.537997 4.939612 11.520414 2.709143 40 H 7.581021 6.051586 5.757984 15.063250 4.726869 41 H 7.571759 5.289483 5.822743 13.982250 4.712028 42 H 6.410507 3.226026 2.152651 12.919207 4.004112 43 H 3.358015 7.318724 8.674581 7.741256 5.824137 44 H 7.105973 2.102384 2.149524 11.944731 4.950608 45 H 4.108460 8.207488 9.828102 5.631447 7.095209 46 H 2.446427 5.910036 8.071825 5.650440 4.878539 47 H 5.844301 9.637756 11.410742 3.492092 8.893825 48 H 4.842047 7.791477 9.956071 3.492745 7.269653 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449981 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832722 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571904 6.187058 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579235 7.045051 5.325976 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680401 8.326425 6.619287 4.728364 27 C 5.218689 5.878927 7.078316 5.346734 4.120639 28 C 7.360435 7.819844 9.434186 7.689397 5.975594 29 C 6.581060 7.144667 8.348172 6.620508 5.505771 30 C 7.542274 8.027885 9.448891 7.694523 6.305336 31 C 8.916431 9.353249 10.749413 8.998845 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645893 4.943598 40 H 5.145095 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615872 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821951 8.582127 6.943242 4.859594 46 H 4.565197 5.319196 6.248896 4.562733 3.713251 47 H 8.300201 8.702548 10.410472 8.673896 6.872184 48 H 7.043917 7.602986 8.609007 6.935620 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286223 6.826511 4.501793 4.967783 22 C 6.654403 7.289132 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797223 1.469654 9.267083 9.165124 25 C 4.877422 4.314684 7.252683 5.542760 5.040442 26 C 9.117275 9.143840 2.509713 10.483647 10.510479 27 C 8.133881 7.595247 2.481094 9.431004 8.962484 28 C 10.316540 10.141571 3.778457 11.674538 11.520302 29 C 9.454926 8.764042 3.760549 10.735080 10.120863 30 C 10.473377 9.976696 4.270777 11.794212 11.348875 31 C 11.819973 11.195625 5.699072 13.126105 12.557728 32 H 2.736680 3.856221 4.305582 3.967576 4.822949 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123770 4.787406 4.167559 5.117466 35 H 4.548034 3.839394 4.089586 5.566262 4.988455 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781615 7.099774 4.361679 5.342918 43 H 7.572969 8.328512 2.219775 8.915373 9.581942 44 H 5.763278 4.862501 7.957091 6.323617 5.493069 45 H 9.229250 9.525601 2.744174 10.600411 10.868396 46 H 7.384650 6.650082 2.668757 8.634110 8.002309 47 H 11.240556 11.164884 4.653918 12.608465 12.543404 48 H 9.804367 8.857223 4.628126 11.028210 10.178715 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829464 2.537077 9.800742 0.000000 25 C 2.089262 7.654313 5.589873 7.957172 0.000000 26 C 8.832768 3.023224 11.093419 1.402930 9.031016 27 C 8.047384 3.775618 9.772208 1.402359 7.829116 28 C 9.883706 4.406632 12.200187 2.424391 9.869767 29 C 9.185806 4.956929 11.006873 2.425270 8.778238 30 C 10.048588 5.215271 12.166162 2.801318 9.758611 31 C 11.280654 6.619936 13.437488 4.229632 10.842379 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814180 6.125396 4.662885 3.870505 34 H 2.644239 4.596454 5.107483 6.057200 4.134350 35 H 6.395063 4.866624 5.723291 4.890089 6.515650 36 H 6.130174 5.780577 4.312119 6.390238 6.560754 37 H 6.992284 4.638622 5.929273 5.349257 7.579683 38 H 3.676278 5.656408 5.115816 5.627093 3.138940 39 H 4.673786 7.271879 3.372226 7.419979 4.258826 40 H 5.013293 8.508956 2.162165 9.982550 6.291771 41 H 5.752781 9.428329 2.144642 9.837121 5.505499 42 H 1.081205 6.933262 5.137601 8.217393 3.149046 43 H 7.602572 1.080620 9.816388 2.947119 8.460707 44 H 3.135031 8.473575 6.176472 8.521365 1.081467 45 H 8.944280 2.725135 11.329611 2.165027 9.367671 46 H 7.483561 4.041561 8.876601 2.146432 7.166150 47 H 10.711976 5.065678 13.185173 3.407463 10.756196 48 H 9.546100 5.899337 11.167653 3.408630 8.920557 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702568 5.025449 6.817162 6.259798 7.062599 34 H 7.053620 6.555569 8.283035 7.862053 8.645616 35 H 6.244835 4.653618 7.180616 5.842784 7.012827 36 H 7.699457 6.337518 8.754499 7.578661 8.706207 37 H 6.537404 5.502624 7.626084 6.756055 7.725654 38 H 6.922974 5.327172 7.787109 6.403083 7.564537 39 H 8.795961 7.039756 9.685867 8.116179 9.387707 40 H 11.140770 10.253875 12.380374 11.585395 12.589256 41 H 11.208760 9.502723 12.145384 10.583311 11.865246 42 H 9.154041 8.592027 10.284712 9.786188 10.577741 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592876 8.246429 10.320238 9.076146 10.086530 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382918 3.255848 0.000000 34 H 10.009839 2.600637 1.779359 0.000000 35 H 8.253061 3.058782 4.262314 4.741962 0.000000 36 H 9.983789 2.497216 4.715089 4.522286 1.776201 37 H 9.031908 2.474114 4.856189 4.871233 1.774238 38 H 8.735369 4.031689 2.595585 3.460929 3.485533 39 H 10.537994 4.316353 4.524812 4.583188 3.536931 40 H 13.947816 4.492463 6.144168 4.647941 6.436517 41 H 13.011058 5.802911 6.595920 6.117683 5.550421 42 H 11.855663 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653869 5.377225 5.923069 44 H 11.074513 6.955243 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856611 7.034454 6.728139 46 H 4.595268 5.568566 4.592392 6.086653 3.763706 47 H 2.674670 8.952494 7.678831 9.101149 8.210642 48 H 2.674656 8.044178 6.784515 8.412403 6.042095 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344429 4.653012 43 H 6.815866 5.598937 6.651001 8.332532 9.348819 44 H 7.244218 8.325857 3.662486 4.640541 7.107503 45 H 8.026964 6.782044 7.417680 9.289815 11.168914 46 H 5.484478 4.851492 4.468812 6.039692 9.508453 47 H 9.750034 8.557649 8.798339 10.735794 13.276501 48 H 7.809860 7.144095 6.524207 8.104407 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473565 7.597254 0.000000 44 H 5.767380 4.166331 9.282265 0.000000 45 H 11.639417 9.143759 2.246336 10.010932 0.000000 46 H 8.494640 8.087889 4.795981 7.560248 4.296988 47 H 13.190846 11.066351 4.697614 11.212162 2.451832 48 H 10.536131 10.232546 6.345081 9.104587 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968673149 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1341 323. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000434 -0.000002891 -0.000001945 2 9 0.000000300 -0.000002228 -0.000000721 3 9 -0.000000124 0.000001160 -0.000000183 4 8 -0.000000208 0.000001332 0.000000577 5 7 -0.000000078 -0.000001030 0.000002804 6 7 0.000000066 -0.000000174 -0.000001229 7 7 -0.000000202 0.000000297 0.000003406 8 7 -0.000000097 -0.000001193 0.000004860 9 7 -0.000000289 0.000002470 -0.000000026 10 6 0.000000004 0.000000023 0.000000060 11 6 0.000000158 -0.000000381 -0.000001527 12 6 0.000000118 -0.000001330 0.000001213 13 6 -0.000000026 0.000000340 -0.000000013 14 6 0.000000038 0.000001019 -0.000002629 15 6 0.000000224 -0.000000977 -0.000001548 16 6 0.000000085 -0.000000822 -0.000000344 17 6 -0.000000210 0.000001764 0.000000332 18 6 0.000000193 -0.000001041 -0.000001439 19 6 0.000000125 -0.000000561 -0.000000434 20 6 -0.000000285 0.000002066 0.000000260 21 6 -0.000000053 -0.000001763 0.000003526 22 6 0.000000416 -0.000002550 -0.000001686 23 6 -0.000000099 0.000000898 -0.000000152 24 6 0.000000102 -0.000000323 -0.000001063 25 6 -0.000000333 0.000000202 0.000004751 26 6 0.000000175 -0.000001136 -0.000001173 27 6 -0.000000080 0.000001247 -0.000000699 28 6 0.000000127 -0.000000412 -0.000000937 29 6 -0.000000218 0.000001959 -0.000000422 30 6 -0.000000106 0.000001128 -0.000000528 31 6 -0.000000228 0.000001864 -0.000000244 32 1 0.000000271 -0.000001283 -0.000001989 33 1 0.000000087 -0.000001394 0.000001334 34 1 0.000000234 -0.000002370 0.000000804 35 1 -0.000000100 0.000001915 -0.000002255 36 1 -0.000000013 0.000001429 -0.000002695 37 1 0.000000138 0.000000676 -0.000003801 38 1 -0.000000265 0.000001404 0.000001678 39 1 -0.000000355 0.000002670 0.000000602 40 1 0.000000210 -0.000001478 -0.000000769 41 1 -0.000000403 0.000003199 0.000000505 42 1 0.000000183 -0.000002909 0.000003127 43 1 0.000000522 -0.000003464 -0.000001819 44 1 -0.000000442 0.000001020 0.000005620 45 1 0.000000372 -0.000002329 -0.000001466 46 1 -0.000000189 0.000001861 -0.000000610 47 1 0.000000182 -0.000001062 -0.000000986 48 1 -0.000000364 0.000003158 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 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 0.000000012 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 39 DE= 2.27D-12 DEPred=-1.68D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00182 0.00289 0.00328 0.00484 Eigenvalues --- 0.00562 0.00997 0.01252 0.01418 0.01505 Eigenvalues --- 0.01805 0.01906 0.01950 0.02059 0.02072 Eigenvalues --- 0.02125 0.02139 0.02152 0.02169 0.02181 Eigenvalues --- 0.02193 0.02205 0.02213 0.02218 0.02239 Eigenvalues --- 0.02249 0.02269 0.02277 0.02288 0.02473 Eigenvalues --- 0.02482 0.02520 0.02916 0.03901 0.04545 Eigenvalues --- 0.04869 0.04948 0.05539 0.05593 0.05624 Eigenvalues --- 0.05678 0.05885 0.06239 0.06472 0.06902 Eigenvalues --- 0.07333 0.08149 0.09013 0.09388 0.12406 Eigenvalues --- 0.14500 0.14915 0.15074 0.15855 0.15983 Eigenvalues --- 0.15999 0.16001 0.16004 0.16008 0.16014 Eigenvalues --- 0.16053 0.16070 0.16208 0.16597 0.16899 Eigenvalues --- 0.17835 0.18718 0.20025 0.21582 0.22010 Eigenvalues --- 0.22595 0.22803 0.23342 0.23820 0.23978 Eigenvalues --- 0.24268 0.24409 0.24743 0.24886 0.24973 Eigenvalues --- 0.25064 0.25641 0.25933 0.26543 0.27256 Eigenvalues --- 0.28215 0.29214 0.29792 0.30017 0.31235 Eigenvalues --- 0.31986 0.33034 0.33917 0.34449 0.34472 Eigenvalues --- 0.34526 0.34571 0.34787 0.35180 0.35324 Eigenvalues --- 0.35409 0.35422 0.35476 0.35515 0.35576 Eigenvalues --- 0.35615 0.35683 0.35889 0.36028 0.36473 Eigenvalues --- 0.36935 0.41145 0.41962 0.42538 0.42843 Eigenvalues --- 0.43016 0.43938 0.45248 0.45876 0.46423 Eigenvalues --- 0.46706 0.47133 0.47416 0.47656 0.47928 Eigenvalues --- 0.48880 0.49397 0.49997 0.51043 0.52228 Eigenvalues --- 0.53233 0.54444 0.56508 0.57125 0.61526 Eigenvalues --- 0.63743 0.65570 1.26646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.46716329D-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: 0.89423 0.10577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 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0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 -0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D5 -2.81055 0.00000 -0.00000 -0.00000 -0.00000 -2.81055 D6 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D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 0.00000 -0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92398 -0.00000 -0.00000 -0.00000 -0.00000 -0.92399 D31 1.24452 0.00000 -0.00000 -0.00000 -0.00000 1.24452 D32 -2.99043 -0.00000 -0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 -0.00000 -0.00000 -0.00000 -2.99451 D34 -0.82601 -0.00000 -0.00000 -0.00000 -0.00000 -0.82601 D35 1.22223 -0.00000 -0.00000 -0.00000 -0.00000 1.22223 D36 1.17262 -0.00000 -0.00000 -0.00000 -0.00000 1.17262 D37 -2.94206 -0.00000 -0.00000 -0.00000 -0.00000 -2.94206 D38 -0.89382 -0.00000 -0.00000 -0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 -0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 -0.00000 0.00000 0.00000 -3.09561 D49 0.04996 -0.00000 -0.00000 0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00000 -0.00000 -2.01067 D52 -0.98606 0.00000 -0.00000 -0.00000 -0.00000 -0.98606 D53 2.15951 0.00000 -0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 -0.00000 -0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 -0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 -0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 -0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 -0.00000 0.00000 0.00000 1.02267 D60 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D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D86 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00191 D89 -3.11893 -0.00000 -0.00000 0.00000 -0.00000 -3.11893 D90 0.02291 -0.00000 -0.00000 0.00000 -0.00000 0.02291 D91 0.02151 -0.00000 -0.00000 0.00000 -0.00000 0.02151 D92 -3.11983 -0.00000 -0.00000 0.00000 -0.00000 -3.11984 D93 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D105 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000003 0.000004 YES Predicted change in Energy=-3.277339D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701389 2.561191 2 9 0 -3.564267 -1.136295 1.728146 3 9 0 -6.998728 -1.092921 -1.443930 4 8 0 -0.864811 0.296752 -1.249735 5 7 0 -2.135886 2.031926 0.742679 6 7 0 1.551021 -1.019912 0.226957 7 7 0 -1.833855 2.740141 -0.365703 8 7 0 -3.515681 3.729793 0.759756 9 7 0 8.659667 0.910942 -1.678105 10 6 0 -1.554961 -0.206880 -0.135090 11 6 0 -0.884065 -1.560075 0.255044 12 6 0 -1.434253 0.798757 1.032653 13 6 0 -3.029955 -0.450571 -0.476177 14 6 0 -0.801542 -2.504390 -0.945381 15 6 0 0.479742 -1.381704 0.865176 16 6 0 -3.962326 -0.899069 0.459798 17 6 0 -3.507831 -0.232052 -1.769785 18 6 0 2.650981 -0.965555 1.052779 19 6 0 -5.296980 -1.122468 0.166615 20 6 0 -4.838923 -0.442352 -2.115218 21 6 0 -3.140134 2.632428 1.397431 22 6 0 2.402169 -1.304286 2.359822 23 6 0 -5.712415 -0.884551 -1.134639 24 6 0 3.947836 -0.566670 0.488032 25 6 0 -2.691171 3.746060 -0.312327 26 6 0 5.110764 -0.517898 1.271250 27 6 0 4.033812 -0.223804 -0.869047 28 6 0 6.322877 -0.138935 0.720186 29 6 0 5.241065 0.156676 -1.431933 30 6 0 6.395027 0.201312 -0.638395 31 6 0 7.643424 0.592526 -1.211579 32 1 0 -1.525322 -2.012131 1.017942 33 1 0 -0.377105 1.029835 1.187015 34 1 0 -1.850465 0.392197 1.954315 35 1 0 -0.146618 -2.086719 -1.711483 36 1 0 -1.792531 -2.664961 -1.377575 37 1 0 -0.401294 -3.472335 -0.633000 38 1 0 -1.066616 1.250610 -1.305553 39 1 0 -2.801700 0.105737 -2.519911 40 1 0 -5.984013 -1.469536 0.929092 41 1 0 -5.197462 -0.269598 -3.123645 42 1 0 -3.552812 2.246301 2.319172 43 1 0 3.084786 -1.344060 3.196596 44 1 0 -2.712574 4.514152 -1.073344 45 1 0 5.075959 -0.779025 2.323675 46 1 0 3.135657 -0.260187 -1.475028 47 1 0 7.215953 -0.105088 1.334881 48 1 0 5.296524 0.420091 -2.482844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596235 4.267137 6.292363 0.000000 5 N 5.057332 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711796 3.122573 4.813831 7 N 5.913836 4.733422 6.521568 2.773213 1.349556 8 N 7.137529 4.961749 6.344006 4.780265 2.187893 9 N 9.346055 12.853726 15.787831 9.553869 11.120286 10 C 3.849577 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655253 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917920 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968282 4.388141 5.656426 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133873 4.647154 21 C 5.939222 3.806906 6.069621 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124976 5.859984 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635053 11.128192 5.189114 6.620364 25 C 7.055339 5.363135 6.576572 4.013982 2.087973 26 C 4.698443 8.709037 12.423472 6.536552 7.700320 27 C 4.972833 8.081389 11.081641 4.940891 6.763960 28 C 6.072931 9.988309 13.529916 7.465472 8.732916 29 C 6.289789 9.444138 12.303421 6.110200 7.916117 30 C 6.761423 10.323626 13.480230 7.286158 8.833742 31 C 8.185746 11.715081 14.740669 8.513460 10.076006 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258793 3.891393 7.434638 2.590950 2.072422 34 H 3.393685 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941121 6.928970 2.531787 5.190698 36 H 4.786442 3.888620 5.438768 3.106244 5.164700 37 H 3.829627 4.586555 7.060124 3.847237 5.932807 38 H 5.193110 4.597706 6.379752 0.976568 2.439067 39 H 6.457736 4.491118 4.495504 2.324085 3.846818 40 H 6.933465 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844865 3.433861 6.098006 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169395 6.683892 44 H 7.989780 6.364061 7.067369 4.607798 3.129209 45 H 4.428954 8.668091 12.652724 7.015647 7.900108 46 H 4.904740 7.477758 10.168587 4.045328 6.161264 47 H 6.771440 10.836567 14.517395 8.493554 9.611162 48 H 7.113938 9.933196 12.431483 6.284729 8.260916 6 7 8 9 10 6 N 0.000000 7 N 5.093783 0.000000 8 N 6.965273 2.252688 0.000000 9 N 7.608568 10.732305 12.732956 0.000000 10 C 3.230978 2.969157 4.488046 10.390815 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587277 2.425707 3.605244 10.452177 1.545800 13 C 4.669463 3.409326 4.386217 11.829861 1.533406 14 C 3.018708 5.376504 7.009926 10.085427 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296009 4.660025 12.929094 2.574573 17 C 5.495424 3.688845 4.700517 12.221410 2.546873 18 C 1.376535 5.988157 7.756279 6.861725 4.435828 19 C 6.849034 5.215011 5.202814 14.224125 3.864199 20 C 6.830134 4.713757 5.236720 13.573297 3.841973 21 C 6.059416 2.196954 1.323584 12.314939 3.594866 22 C 2.313965 6.459859 7.932409 7.769708 4.804973 23 C 7.391195 5.364036 5.450371 14.493995 4.329291 24 C 2.453225 6.715043 8.616118 5.392294 5.549640 25 C 6.403242 1.322767 1.352569 11.778997 4.116809 26 C 3.743573 7.843607 9.629125 4.830630 6.819561 27 C 2.828297 6.593015 8.676333 4.831228 5.636786 28 C 4.877500 8.717827 10.571936 3.509220 7.924421 29 C 4.213395 7.606946 9.708309 3.509466 6.928199 30 C 5.069973 8.615946 10.612593 2.590977 7.976356 31 C 6.464264 9.754310 11.758155 1.162663 9.295599 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973355 2.730970 4.162088 9.480838 2.159808 34 H 4.067914 3.300848 3.916562 11.132225 2.193589 35 H 2.788835 5.287388 7.161663 9.302566 2.828823 36 H 4.057099 5.499157 6.959189 11.051056 2.764484 37 H 3.250452 6.381108 7.969305 10.119604 3.498866 38 H 3.788915 1.921114 4.050897 9.739340 1.932030 39 H 5.268638 3.537997 4.939612 11.520413 2.709143 40 H 7.581022 6.051586 5.757982 15.063251 4.726869 41 H 7.571758 5.289483 5.822741 13.982249 4.712028 42 H 6.410508 3.226026 2.152651 12.919212 4.004111 43 H 3.358015 7.318722 8.674579 7.741256 5.824136 44 H 7.105975 2.102384 2.149524 11.944736 4.950609 45 H 4.108460 8.207485 9.828100 5.631447 7.095208 46 H 2.446427 5.910044 8.071833 5.650440 4.878542 47 H 5.844301 9.637756 11.410742 3.492092 8.893824 48 H 4.842047 7.791485 9.956080 3.492745 7.269656 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579237 7.045051 5.325976 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680401 8.326424 6.619287 4.728364 27 C 5.218689 5.878931 7.078317 5.346732 4.120639 28 C 7.360435 7.819845 9.434186 7.689397 5.975594 29 C 6.581060 7.144671 8.348173 6.620506 5.505771 30 C 7.542274 8.027887 9.448892 7.694522 6.305336 31 C 8.916431 9.353252 10.749413 8.998844 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615872 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821950 8.582127 6.943243 4.859594 46 H 4.565197 5.319201 6.248898 4.562730 3.713251 47 H 8.300201 8.702548 10.410472 8.673896 6.872184 48 H 7.043917 7.602991 8.609008 6.935617 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286223 6.826513 4.501792 4.967782 22 C 6.654404 7.289132 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797222 1.469654 9.267083 9.165124 25 C 4.877421 4.314683 7.252683 5.542759 5.040441 26 C 9.117276 9.143839 2.509713 10.483647 10.510478 27 C 8.133882 7.595247 2.481094 9.431005 8.962484 28 C 10.316541 10.141570 3.778457 11.674538 11.520302 29 C 9.454928 8.764043 3.760549 10.735080 10.120863 30 C 10.473378 9.976696 4.270777 11.794213 11.348874 31 C 11.819974 11.195625 5.699072 13.126106 12.557727 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742813 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128555 3.842475 37 H 4.527345 4.630582 4.294436 5.488989 5.574075 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781614 7.099775 4.361677 5.342917 43 H 7.572969 8.328511 2.219775 8.915373 9.581941 44 H 5.763277 4.862501 7.957091 6.323617 5.493068 45 H 9.229250 9.525600 2.744174 10.600411 10.868395 46 H 7.384652 6.650083 2.668757 8.634111 8.002309 47 H 11.240556 11.164883 4.653918 12.608465 12.543403 48 H 9.804368 8.857224 4.628126 11.028211 10.178715 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829467 2.537077 9.800742 0.000000 25 C 2.089262 7.654312 5.589872 7.957174 0.000000 26 C 8.832768 3.023224 11.093419 1.402930 9.031016 27 C 8.047390 3.775618 9.772208 1.402359 7.829122 28 C 9.883708 4.406631 12.200187 2.424391 9.869769 29 C 9.185812 4.956929 11.006873 2.425270 8.778244 30 C 10.048593 5.215271 12.166162 2.801318 9.758615 31 C 11.280658 6.619936 13.437488 4.229632 10.842384 32 H 4.931892 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814179 6.125396 4.662887 3.870505 34 H 2.644239 4.596453 5.107483 6.057202 4.134350 35 H 6.395063 4.866625 5.723291 4.890088 6.515650 36 H 6.130173 5.780578 4.312118 6.390237 6.560754 37 H 6.992283 4.638623 5.929272 5.349256 7.579683 38 H 3.676278 5.656406 5.115815 5.627093 3.138941 39 H 4.673786 7.271878 3.372226 7.419979 4.258826 40 H 5.013292 8.508957 2.162165 9.982551 6.291770 41 H 5.752780 9.428329 2.144642 9.837121 5.505498 42 H 1.081205 6.933262 5.137600 8.217396 3.149046 43 H 7.602571 1.080620 9.816388 2.947119 8.460706 44 H 3.135031 8.473573 6.176471 8.521367 1.081467 45 H 8.944279 2.725135 11.329611 2.165027 9.367669 46 H 7.483568 4.041561 8.876602 2.146432 7.166158 47 H 10.711977 5.065678 13.185173 3.407463 10.756196 48 H 9.546108 5.899337 11.167653 3.408630 8.920566 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702568 5.025454 6.817163 6.259803 7.062602 34 H 7.053620 6.555573 8.283036 7.862057 8.645619 35 H 6.244834 4.653616 7.180615 5.842782 7.012826 36 H 7.699457 6.337517 8.754499 7.578659 8.706206 37 H 6.537404 5.502621 7.626083 6.756052 7.725652 38 H 6.922973 5.327175 7.787108 6.403086 7.564539 39 H 8.795960 7.039756 9.685866 8.116179 9.387706 40 H 11.140771 10.253876 12.380375 11.585396 12.589257 41 H 11.208759 9.502722 12.145383 10.583310 11.865245 42 H 9.154042 8.592032 10.284714 9.786194 10.577745 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592876 8.246435 10.320239 9.076153 10.086534 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382922 3.255848 0.000000 34 H 10.009842 2.600636 1.779359 0.000000 35 H 8.253060 3.058782 4.262314 4.741962 0.000000 36 H 9.983788 2.497216 4.715090 4.522286 1.776201 37 H 9.031907 2.474114 4.856189 4.871233 1.774238 38 H 8.735371 4.031689 2.595585 3.460929 3.485533 39 H 10.537993 4.316353 4.524811 4.583188 3.536931 40 H 13.947817 4.492464 6.144168 4.647941 6.436516 41 H 13.011057 5.802911 6.595920 6.117683 5.550420 42 H 11.855668 4.892664 3.584227 2.543385 6.828133 43 H 6.630502 5.142562 4.653867 5.377225 5.923069 44 H 11.074518 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856610 7.034453 6.728140 46 H 4.595268 5.568566 4.592399 6.086658 3.763702 47 H 2.674670 8.952494 7.678831 9.101149 8.210642 48 H 2.674656 8.044177 6.784521 8.412408 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931356 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165904 4.506795 5.344428 4.653011 43 H 6.815867 5.598938 6.650999 8.332531 9.348820 44 H 7.244218 8.325857 3.662486 4.640541 7.107502 45 H 8.026965 6.782046 7.417678 9.289814 11.168915 46 H 5.484476 4.851487 4.468817 6.039693 9.508454 47 H 9.750034 8.557650 8.798338 10.735792 13.276502 48 H 7.809857 7.144091 6.524211 8.104408 11.935767 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473564 7.597254 0.000000 44 H 5.767379 4.166331 9.282263 0.000000 45 H 11.639416 9.143758 2.246336 10.010930 0.000000 46 H 8.494640 8.087895 4.795981 7.560256 4.296988 47 H 13.190845 11.066352 4.697614 11.212162 2.451832 48 H 10.536131 10.232554 6.345081 9.104597 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968467077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1669 1511. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000369 -0.000002916 -0.000001939 2 9 0.000000308 -0.000002223 -0.000000714 3 9 -0.000000118 0.000001163 -0.000000183 4 8 -0.000000184 0.000001323 0.000000571 5 7 -0.000000116 -0.000001099 0.000002911 6 7 -0.000000003 -0.000000220 -0.000001135 7 7 -0.000000118 0.000000318 0.000003282 8 7 -0.000000021 -0.000001277 0.000004857 9 7 -0.000000306 0.000002471 -0.000000020 10 6 0.000000028 -0.000000003 0.000000060 11 6 0.000000179 -0.000000374 -0.000001493 12 6 0.000000148 -0.000001389 0.000001194 13 6 -0.000000026 0.000000347 0.000000010 14 6 0.000000040 0.000001022 -0.000002627 15 6 0.000000302 -0.000000926 -0.000001637 16 6 0.000000091 -0.000000824 -0.000000339 17 6 -0.000000236 0.000001765 0.000000293 18 6 0.000000176 -0.000000996 -0.000001561 19 6 0.000000097 -0.000000556 -0.000000457 20 6 -0.000000279 0.000002064 0.000000262 21 6 -0.000000107 -0.000001612 0.000003481 22 6 0.000000450 -0.000002567 -0.000001656 23 6 -0.000000106 0.000000895 -0.000000138 24 6 0.000000110 -0.000000315 -0.000001072 25 6 -0.000000453 0.000000246 0.000004840 26 6 0.000000168 -0.000001150 -0.000001184 27 6 -0.000000101 0.000001245 -0.000000673 28 6 0.000000118 -0.000000428 -0.000000903 29 6 -0.000000249 0.000001966 -0.000000417 30 6 -0.000000126 0.000001129 -0.000000532 31 6 -0.000000163 0.000001880 -0.000000271 32 1 0.000000263 -0.000001279 -0.000001993 33 1 0.000000087 -0.000001382 0.000001331 34 1 0.000000224 -0.000002361 0.000000806 35 1 -0.000000105 0.000001912 -0.000002251 36 1 -0.000000015 0.000001427 -0.000002695 37 1 0.000000137 0.000000678 -0.000003806 38 1 -0.000000274 0.000001413 0.000001682 39 1 -0.000000349 0.000002666 0.000000605 40 1 0.000000218 -0.000001476 -0.000000760 41 1 -0.000000404 0.000003196 0.000000505 42 1 0.000000196 -0.000002909 0.000003118 43 1 0.000000555 -0.000003469 -0.000001791 44 1 -0.000000429 0.000000998 0.000005622 45 1 0.000000371 -0.000002348 -0.000001461 46 1 -0.000000179 0.000001876 -0.000000603 47 1 0.000000193 -0.000001073 -0.000000988 48 1 -0.000000363 0.000003175 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000030 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 40 Trust test= 0.00D+00 RLast= 6.51D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00186 0.00285 0.00326 0.00482 Eigenvalues --- 0.00556 0.00995 0.01243 0.01419 0.01504 Eigenvalues --- 0.01805 0.01907 0.01937 0.02060 0.02071 Eigenvalues --- 0.02123 0.02138 0.02153 0.02169 0.02180 Eigenvalues --- 0.02194 0.02205 0.02213 0.02218 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02288 0.02478 Eigenvalues --- 0.02482 0.02520 0.02904 0.03903 0.04592 Eigenvalues --- 0.04854 0.04941 0.05531 0.05582 0.05621 Eigenvalues --- 0.05676 0.05875 0.06243 0.06482 0.06907 Eigenvalues --- 0.07332 0.08159 0.09013 0.09382 0.12380 Eigenvalues --- 0.14523 0.14806 0.15064 0.15842 0.15981 Eigenvalues --- 0.16000 0.16001 0.16004 0.16007 0.16014 Eigenvalues --- 0.16053 0.16070 0.16203 0.16606 0.16905 Eigenvalues --- 0.17818 0.18644 0.20011 0.21569 0.22013 Eigenvalues --- 0.22591 0.22804 0.23341 0.23817 0.23963 Eigenvalues --- 0.24269 0.24406 0.24738 0.24867 0.24970 Eigenvalues --- 0.25063 0.25632 0.25928 0.26547 0.27275 Eigenvalues --- 0.28186 0.29232 0.29642 0.30099 0.31275 Eigenvalues --- 0.31982 0.33062 0.33934 0.34450 0.34473 Eigenvalues --- 0.34527 0.34581 0.34787 0.35177 0.35285 Eigenvalues --- 0.35410 0.35422 0.35476 0.35516 0.35573 Eigenvalues --- 0.35618 0.35679 0.35891 0.36030 0.36486 Eigenvalues --- 0.36918 0.41189 0.41975 0.42497 0.42836 Eigenvalues --- 0.43030 0.43902 0.45182 0.45866 0.46421 Eigenvalues --- 0.46715 0.47126 0.47435 0.47655 0.47923 Eigenvalues --- 0.48883 0.49587 0.49982 0.51042 0.52339 Eigenvalues --- 0.53201 0.54492 0.56493 0.57104 0.61533 Eigenvalues --- 0.63768 0.65621 1.26678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.22588199D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20706 0.79294 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -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 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.118183D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701393 2.561191 2 9 0 -3.564266 -1.136293 1.728147 3 9 0 -6.998729 -1.092919 -1.443928 4 8 0 -0.864811 0.296750 -1.249737 5 7 0 -2.135884 2.031926 0.742677 6 7 0 1.551020 -1.019912 0.226957 7 7 0 -1.833853 2.740140 -0.365705 8 7 0 -3.515677 3.729794 0.759754 9 7 0 8.659665 0.910948 -1.678102 10 6 0 -1.554961 -0.206881 -0.135091 11 6 0 -0.884066 -1.560076 0.255044 12 6 0 -1.434252 0.798756 1.032651 13 6 0 -3.029955 -0.450571 -0.476177 14 6 0 -0.801543 -2.504392 -0.945380 15 6 0 0.479742 -1.381706 0.865175 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507832 -0.232053 -1.769785 18 6 0 2.650980 -0.965556 1.052779 19 6 0 -5.296980 -1.122466 0.166617 20 6 0 -4.838924 -0.442353 -2.115217 21 6 0 -3.140131 2.632429 1.397429 22 6 0 2.402169 -1.304290 2.359821 23 6 0 -5.712415 -0.884550 -1.134637 24 6 0 3.947835 -0.566670 0.488032 25 6 0 -2.691169 3.746059 -0.312330 26 6 0 5.110764 -0.517900 1.271250 27 6 0 4.033810 -0.223801 -0.869045 28 6 0 6.322876 -0.138936 0.720186 29 6 0 5.241064 0.156681 -1.431931 30 6 0 6.395026 0.201315 -0.638394 31 6 0 7.643422 0.592530 -1.211578 32 1 0 -1.525323 -2.012132 1.017942 33 1 0 -0.377103 1.029834 1.187013 34 1 0 -1.850463 0.392198 1.954314 35 1 0 -0.146618 -2.086722 -1.711483 36 1 0 -1.792532 -2.664963 -1.377575 37 1 0 -0.401296 -3.472337 -0.632999 38 1 0 -1.066616 1.250607 -1.305555 39 1 0 -2.801701 0.105734 -2.519911 40 1 0 -5.984013 -1.469533 0.929094 41 1 0 -5.197464 -0.269599 -3.123644 42 1 0 -3.552808 2.246303 2.319171 43 1 0 3.084786 -1.344064 3.196595 44 1 0 -2.712572 4.514151 -1.073347 45 1 0 5.075959 -0.779031 2.323674 46 1 0 3.135655 -0.260182 -1.475026 47 1 0 7.215953 -0.105090 1.334881 48 1 0 5.296522 0.420099 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596237 4.267137 6.292363 0.000000 5 N 5.057334 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332286 8.711796 3.122573 4.813829 7 N 5.913839 4.733422 6.521568 2.773213 1.349556 8 N 7.137530 4.961748 6.344006 4.780265 2.187893 9 N 9.346055 12.853724 15.787831 9.553867 11.120281 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917919 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968282 4.388141 5.656424 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133873 4.647154 21 C 5.939224 3.806906 6.069621 4.199996 1.340827 22 C 1.710502 6.002131 10.143474 5.124977 5.859984 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635052 11.128192 5.189113 6.620361 25 C 7.055341 5.363134 6.576572 4.013982 2.087973 26 C 4.698443 8.709036 12.423472 6.536553 7.700319 27 C 4.972833 8.081387 11.081641 4.940889 6.763955 28 C 6.072931 9.988308 13.529916 7.465472 8.732913 29 C 6.289789 9.444136 12.303421 6.110198 7.916111 30 C 6.761423 10.323624 13.480230 7.286157 8.833737 31 C 8.185746 11.715079 14.740668 8.513458 10.076001 32 H 2.767334 2.329973 6.071567 3.302965 4.099141 33 H 3.258795 3.891393 7.434638 2.590950 2.072422 34 H 3.393686 2.307501 6.344940 3.353590 2.058698 35 H 4.382838 4.941122 6.928972 2.531787 5.190697 36 H 4.786441 3.888622 5.438769 3.106244 5.164700 37 H 3.829625 4.586556 7.060124 3.847237 5.932807 38 H 5.193112 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844866 3.433861 6.098007 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169397 6.683893 44 H 7.989782 6.364061 7.067369 4.607798 3.129209 45 H 4.428954 8.668090 12.652725 7.015648 7.900108 46 H 4.904740 7.477756 10.168587 4.045325 6.161257 47 H 6.771440 10.836566 14.517395 8.493554 9.611160 48 H 7.113938 9.933194 12.431482 6.284726 8.260909 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608568 10.732299 12.732949 0.000000 10 C 3.230978 2.969157 4.488046 10.390813 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587275 2.425707 3.605244 10.452173 1.545800 13 C 4.669463 3.409326 4.386217 11.829860 1.533406 14 C 3.018709 5.376504 7.009927 10.085429 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296009 4.660024 12.929093 2.574573 17 C 5.495424 3.688845 4.700517 12.221409 2.546873 18 C 1.376535 5.988156 7.756277 6.861725 4.435827 19 C 6.849034 5.215011 5.202814 14.224124 3.864199 20 C 6.830134 4.713757 5.236721 13.573297 3.841973 21 C 6.059414 2.196954 1.323584 12.314933 3.594866 22 C 2.313965 6.459860 7.932409 7.769708 4.804973 23 C 7.391195 5.364036 5.450371 14.493994 4.329291 24 C 2.453225 6.715041 8.616115 5.392294 5.549639 25 C 6.403240 1.322767 1.352569 11.778991 4.116809 26 C 3.743573 7.843606 9.629123 4.830630 6.819561 27 C 2.828297 6.593009 8.676327 4.831228 5.636784 28 C 4.877500 8.717825 10.571933 3.509220 7.924420 29 C 4.213395 7.606940 9.708302 3.509466 6.928197 30 C 5.069973 8.615941 10.612587 2.590977 7.976354 31 C 6.464264 9.754305 11.758149 1.162663 9.295597 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973353 2.730971 4.162088 9.480833 2.159808 34 H 4.067912 3.300848 3.916562 11.132221 2.193589 35 H 2.788836 5.287388 7.161663 9.302567 2.828824 36 H 4.057099 5.499157 6.959189 11.051058 2.764484 37 H 3.250454 6.381108 7.969305 10.119607 3.498866 38 H 3.788914 1.921114 4.050897 9.739337 1.932030 39 H 5.268638 3.537997 4.939612 11.520413 2.709143 40 H 7.581021 6.051585 5.757982 15.063249 4.726869 41 H 7.571759 5.289483 5.822742 13.982249 4.712028 42 H 6.410506 3.226026 2.152651 12.919206 4.004111 43 H 3.358015 7.318724 8.674580 7.741256 5.824137 44 H 7.105973 2.102384 2.149524 11.944729 4.950609 45 H 4.108460 8.207486 9.828101 5.631447 7.095208 46 H 2.446427 5.910037 8.071826 5.650440 4.878539 47 H 5.844301 9.637755 11.410740 3.492092 8.893824 48 H 4.842048 7.791477 9.956072 3.492745 7.269653 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449980 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579234 7.045050 5.325977 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680400 8.326424 6.619287 4.728363 27 C 5.218689 5.878926 7.078316 5.346734 4.120639 28 C 7.360435 7.819842 9.434186 7.689398 5.975594 29 C 6.581060 7.144666 8.348172 6.620508 5.505771 30 C 7.542274 8.027883 9.448891 7.694524 6.305336 31 C 8.916431 9.353248 10.749412 8.998845 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761997 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615872 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821950 8.582127 6.943243 4.859594 46 H 4.565197 5.319196 6.248896 4.562733 3.713251 47 H 8.300200 8.702546 10.410471 8.673896 6.872184 48 H 7.043917 7.602985 8.609007 6.935620 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286223 6.826511 4.501792 4.967782 22 C 6.654403 7.289132 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797222 1.469654 9.267083 9.165124 25 C 4.877421 4.314684 7.252682 5.542759 5.040441 26 C 9.117275 9.143839 2.509713 10.483647 10.510478 27 C 8.133881 7.595246 2.481094 9.431004 8.962484 28 C 10.316540 10.141570 3.778457 11.674538 11.520302 29 C 9.454926 8.764042 3.760549 10.735079 10.120863 30 C 10.473377 9.976695 4.270777 11.794212 11.348874 31 C 11.819973 11.195624 5.699072 13.126105 12.557727 32 H 2.736680 3.856221 4.305582 3.967576 4.822949 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548034 3.839395 4.089586 5.566262 4.988455 36 H 3.346989 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294437 5.488989 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781614 7.099773 4.361677 5.342917 43 H 7.572969 8.328512 2.219776 8.915373 9.581942 44 H 5.763277 4.862501 7.957091 6.323616 5.493068 45 H 9.229249 9.525600 2.744174 10.600411 10.868395 46 H 7.384651 6.650082 2.668756 8.634110 8.002309 47 H 11.240555 11.164884 4.653918 12.608464 12.543403 48 H 9.804367 8.857223 4.628125 11.028210 10.178715 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829463 2.537077 9.800742 0.000000 25 C 2.089262 7.654313 5.589872 7.957172 0.000000 26 C 8.832767 3.023224 11.093419 1.402930 9.031015 27 C 8.047384 3.775618 9.772208 1.402359 7.829117 28 C 9.883705 4.406631 12.200187 2.424391 9.869766 29 C 9.185806 4.956929 11.006873 2.425270 8.778237 30 C 10.048587 5.215271 12.166162 2.801318 9.758610 31 C 11.280652 6.619936 13.437488 4.229632 10.842378 32 H 4.931892 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814180 6.125396 4.662884 3.870505 34 H 2.644239 4.596453 5.107483 6.057200 4.134350 35 H 6.395063 4.866624 5.723292 4.890089 6.515651 36 H 6.130174 5.780577 4.312119 6.390238 6.560754 37 H 6.992284 4.638622 5.929273 5.349257 7.579683 38 H 3.676278 5.656408 5.115815 5.627092 3.138941 39 H 4.673786 7.271878 3.372226 7.419979 4.258826 40 H 5.013292 8.508956 2.162165 9.982550 6.291769 41 H 5.752781 9.428329 2.144642 9.837121 5.505498 42 H 1.081205 6.933261 5.137600 8.217392 3.149046 43 H 7.602571 1.080620 9.816388 2.947119 8.460707 44 H 3.135031 8.473574 6.176471 8.521365 1.081467 45 H 8.944279 2.725135 11.329611 2.165027 9.367670 46 H 7.483561 4.041561 8.876602 2.146432 7.166150 47 H 10.711974 5.065678 13.185173 3.407463 10.756194 48 H 9.546100 5.899337 11.167653 3.408630 8.920557 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702566 5.025449 6.817161 6.259797 7.062598 34 H 7.053618 6.555569 8.283034 7.862052 8.645615 35 H 6.244835 4.653618 7.180616 5.842784 7.012827 36 H 7.699457 6.337518 8.754500 7.578661 8.706207 37 H 6.537405 5.502624 7.626085 6.756056 7.725655 38 H 6.922973 5.327172 7.787108 6.403082 7.564537 39 H 8.795960 7.039756 9.685866 8.116179 9.387706 40 H 11.140770 10.253875 12.380374 11.585395 12.589256 41 H 11.208760 9.502722 12.145383 10.583310 11.865245 42 H 9.154040 8.592027 10.284710 9.786188 10.577739 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592875 8.246429 10.320237 9.076146 10.086529 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382917 3.255848 0.000000 34 H 10.009838 2.600637 1.779359 0.000000 35 H 8.253061 3.058782 4.262314 4.741961 0.000000 36 H 9.983789 2.497216 4.715089 4.522286 1.776201 37 H 9.031910 2.474114 4.856189 4.871233 1.774238 38 H 8.735368 4.031689 2.595585 3.460929 3.485533 39 H 10.537993 4.316353 4.524811 4.583188 3.536931 40 H 13.947816 4.492464 6.144168 4.647941 6.436517 41 H 13.011057 5.802911 6.595920 6.117684 5.550421 42 H 11.855662 4.892664 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653868 5.377225 5.923069 44 H 11.074512 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856610 7.034453 6.728140 46 H 4.595268 5.568566 4.592392 6.086653 3.763705 47 H 2.674670 8.952494 7.678829 9.101147 8.210642 48 H 2.674656 8.044178 6.784514 8.412403 6.042095 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162296 4.703720 2.407471 0.000000 40 H 4.931358 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344429 4.653011 43 H 6.815866 5.598938 6.651001 8.332532 9.348819 44 H 7.244218 8.325857 3.662486 4.640542 7.107501 45 H 8.026964 6.782045 7.417679 9.289815 11.168914 46 H 5.484478 4.851492 4.468813 6.039692 9.508453 47 H 9.750034 8.557650 8.798338 10.735793 13.276501 48 H 7.809860 7.144096 6.524206 8.104407 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473565 7.597254 0.000000 44 H 5.767379 4.166331 9.282265 0.000000 45 H 11.639416 9.143757 2.246336 10.010931 0.000000 46 H 8.494640 8.087889 4.795981 7.560249 4.296988 47 H 13.190846 11.066349 4.697614 11.212161 2.451832 48 H 10.536131 10.232546 6.345081 9.104588 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969207950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 761. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 811 236. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000373 -0.000002888 -0.000001919 2 9 0.000000304 -0.000002241 -0.000000703 3 9 -0.000000104 0.000001153 -0.000000194 4 8 -0.000000179 0.000001334 0.000000577 5 7 -0.000000053 -0.000001154 0.000002885 6 7 0.000000017 -0.000000268 -0.000001143 7 7 -0.000000110 0.000000374 0.000003310 8 7 -0.000000015 -0.000001268 0.000004771 9 7 -0.000000310 0.000002421 -0.000000028 10 6 0.000000027 0.000000005 0.000000049 11 6 0.000000186 -0.000000387 -0.000001494 12 6 0.000000144 -0.000001385 0.000001194 13 6 -0.000000014 0.000000350 0.000000032 14 6 0.000000039 0.000001026 -0.000002627 15 6 0.000000298 -0.000000912 -0.000001646 16 6 0.000000078 -0.000000823 -0.000000349 17 6 -0.000000257 0.000001785 0.000000280 18 6 0.000000175 -0.000001001 -0.000001540 19 6 0.000000099 -0.000000577 -0.000000474 20 6 -0.000000281 0.000002072 0.000000270 21 6 -0.000000149 -0.000001603 0.000003465 22 6 0.000000452 -0.000002535 -0.000001670 23 6 -0.000000103 0.000000894 -0.000000130 24 6 0.000000097 -0.000000308 -0.000001069 25 6 -0.000000483 0.000000258 0.000004902 26 6 0.000000155 -0.000001106 -0.000001174 27 6 -0.000000107 0.000001213 -0.000000663 28 6 0.000000109 -0.000000416 -0.000000850 29 6 -0.000000280 0.000001920 -0.000000459 30 6 -0.000000150 0.000001111 -0.000000515 31 6 -0.000000085 0.000001934 -0.000000301 32 1 0.000000262 -0.000001282 -0.000001993 33 1 0.000000090 -0.000001380 0.000001335 34 1 0.000000220 -0.000002368 0.000000811 35 1 -0.000000104 0.000001917 -0.000002253 36 1 -0.000000018 0.000001424 -0.000002697 37 1 0.000000141 0.000000677 -0.000003808 38 1 -0.000000279 0.000001410 0.000001689 39 1 -0.000000346 0.000002680 0.000000608 40 1 0.000000222 -0.000001486 -0.000000764 41 1 -0.000000401 0.000003202 0.000000508 42 1 0.000000182 -0.000002934 0.000003140 43 1 0.000000543 -0.000003462 -0.000001800 44 1 -0.000000423 0.000000987 0.000005636 45 1 0.000000366 -0.000002317 -0.000001459 46 1 -0.000000171 0.000001859 -0.000000610 47 1 0.000000195 -0.000001053 -0.000000986 48 1 -0.000000351 0.000003148 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001524 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 0.000000051 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 41 DE= 3.18D-11 DEPred=-1.12D-12 R=-2.85D+01 Trust test=-2.85D+01 RLast= 5.96D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00037 0.00175 0.00285 0.00324 0.00485 Eigenvalues --- 0.00554 0.00995 0.01252 0.01428 0.01501 Eigenvalues --- 0.01803 0.01913 0.01954 0.02058 0.02072 Eigenvalues --- 0.02125 0.02139 0.02154 0.02170 0.02181 Eigenvalues --- 0.02197 0.02206 0.02214 0.02219 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02287 0.02481 Eigenvalues --- 0.02490 0.02520 0.02934 0.03900 0.04569 Eigenvalues --- 0.04865 0.04948 0.05541 0.05608 0.05668 Eigenvalues --- 0.05675 0.05892 0.06243 0.06474 0.06962 Eigenvalues --- 0.07378 0.08164 0.08992 0.09389 0.12418 Eigenvalues --- 0.14643 0.14764 0.15115 0.15830 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16007 0.16015 Eigenvalues --- 0.16054 0.16074 0.16207 0.16605 0.16898 Eigenvalues --- 0.17797 0.18722 0.20194 0.21673 0.22000 Eigenvalues --- 0.22640 0.22828 0.23327 0.23762 0.23990 Eigenvalues --- 0.24285 0.24442 0.24757 0.24894 0.24967 Eigenvalues --- 0.25070 0.25691 0.25940 0.26567 0.27316 Eigenvalues --- 0.28331 0.29272 0.29987 0.30203 0.31336 Eigenvalues --- 0.31975 0.33133 0.33940 0.34451 0.34470 Eigenvalues --- 0.34528 0.34574 0.34793 0.35186 0.35343 Eigenvalues --- 0.35410 0.35422 0.35479 0.35517 0.35577 Eigenvalues --- 0.35623 0.35692 0.35889 0.36047 0.36472 Eigenvalues --- 0.37007 0.41189 0.42005 0.42601 0.42857 Eigenvalues --- 0.43045 0.44056 0.45278 0.45871 0.46371 Eigenvalues --- 0.46700 0.47156 0.47418 0.47658 0.47905 Eigenvalues --- 0.48902 0.49787 0.50074 0.51039 0.52356 Eigenvalues --- 0.53248 0.54469 0.56590 0.57173 0.61591 Eigenvalues --- 0.63791 0.65767 1.26624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-6.62870227D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31547 0.68453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 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-3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000010 0.000004 NO Predicted change in Energy=-7.203619D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701375 2.561195 2 9 0 -3.564269 -1.136300 1.728143 3 9 0 -6.998724 -1.092927 -1.443940 4 8 0 -0.864810 0.296758 -1.249730 5 7 0 -2.135894 2.031927 0.742683 6 7 0 1.551022 -1.019909 0.226957 7 7 0 -1.833861 2.740145 -0.365696 8 7 0 -3.515693 3.729789 0.759759 9 7 0 8.659672 0.910923 -1.678113 10 6 0 -1.554961 -0.206876 -0.135087 11 6 0 -0.884064 -1.560071 0.255047 12 6 0 -1.434258 0.798759 1.032657 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801539 -2.504385 -0.945378 15 6 0 0.479744 -1.381698 0.865178 16 6 0 -3.962326 -0.899072 0.459795 17 6 0 -3.507829 -0.232050 -1.769786 18 6 0 2.650982 -0.965550 1.052780 19 6 0 -5.296979 -1.122473 0.166609 20 6 0 -4.838919 -0.442352 -2.115222 21 6 0 -3.140145 2.632425 1.397433 22 6 0 2.402170 -1.304275 2.359824 23 6 0 -5.712412 -0.884555 -1.134646 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691180 3.746061 -0.312321 26 6 0 5.110767 -0.517900 1.271247 27 6 0 4.033814 -0.223806 -0.869048 28 6 0 6.322881 -0.138942 0.720182 29 6 0 5.241068 0.156670 -1.431936 30 6 0 6.395031 0.201304 -0.638400 31 6 0 7.643428 0.592512 -1.211586 32 1 0 -1.525320 -2.012128 1.017944 33 1 0 -0.377111 1.029839 1.187022 34 1 0 -1.850471 0.392197 1.954319 35 1 0 -0.146616 -2.086714 -1.711481 36 1 0 -1.792528 -2.664959 -1.377572 37 1 0 -0.401290 -3.472330 -0.632997 38 1 0 -1.066617 1.250615 -1.305547 39 1 0 -2.801697 0.105742 -2.519910 40 1 0 -5.984013 -1.469545 0.929084 41 1 0 -5.197457 -0.269596 -3.123649 42 1 0 -3.552825 2.246295 2.319172 43 1 0 3.084787 -1.344045 3.196598 44 1 0 -2.712583 4.514154 -1.073337 45 1 0 5.075962 -0.779026 2.323673 46 1 0 3.135658 -0.260187 -1.475028 47 1 0 7.215958 -0.105097 1.334876 48 1 0 5.296527 0.420083 -2.482848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711795 3.122573 4.813837 7 N 5.913831 4.733423 6.521569 2.773214 1.349556 8 N 7.137524 4.961749 6.344004 4.780265 2.187893 9 N 9.346055 12.853732 15.787831 9.553872 11.120303 10 C 3.849575 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080692 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254168 9.968282 4.388139 5.656431 19 C 6.530142 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939218 3.806906 6.069619 4.199996 1.340827 22 C 1.710503 6.002135 10.143475 5.124973 5.859984 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128192 5.189113 6.620373 25 C 7.055333 5.363135 6.576571 4.013982 2.087973 26 C 4.698443 8.709042 12.423472 6.536553 7.700331 27 C 4.972833 8.081392 11.081640 4.940892 6.763970 28 C 6.072931 9.988315 13.529917 7.465473 8.732928 29 C 6.289789 9.444142 12.303419 6.110202 7.916130 30 C 6.761423 10.323631 13.480229 7.286160 8.833756 31 C 8.185746 11.715087 14.740668 8.513462 10.076022 32 H 2.767335 2.329972 6.071569 3.302965 4.099140 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941118 6.928966 2.531789 5.190698 36 H 4.786443 3.888615 5.438764 3.106247 5.164699 37 H 3.829631 4.586552 7.060122 3.847238 5.932807 38 H 5.193104 4.597706 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846816 40 H 6.933467 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844862 3.433860 6.098002 4.874750 2.130485 43 H 2.445343 6.812449 11.102920 6.169391 6.683890 44 H 7.989774 6.364062 7.067369 4.607798 3.129209 45 H 4.428954 8.668096 12.652726 7.015647 7.900117 46 H 4.904740 7.477760 10.168585 4.045330 6.161273 47 H 6.771440 10.836573 14.517396 8.493555 9.611175 48 H 7.113938 9.933200 12.431481 6.284732 8.260930 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965279 2.252688 0.000000 9 N 7.608568 10.732321 12.732978 0.000000 10 C 3.230980 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587284 2.425707 3.605244 10.452190 1.545800 13 C 4.669464 3.409327 4.386215 11.829864 1.533406 14 C 3.018706 5.376506 7.009925 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519586 4.296010 4.660024 12.929098 2.574573 17 C 5.495423 3.688845 4.700513 12.221410 2.546873 18 C 1.376535 5.988160 7.756285 6.861725 4.435829 19 C 6.849035 5.215012 5.202812 14.224127 3.864198 20 C 6.830134 4.713757 5.236717 13.573297 3.841973 21 C 6.059423 2.196954 1.323583 12.314960 3.594865 22 C 2.313965 6.459856 7.932409 7.769708 4.804972 23 C 7.391194 5.364037 5.450368 14.493995 4.329291 24 C 2.453225 6.715050 8.616129 5.392294 5.549642 25 C 6.403247 1.322767 1.352568 11.779017 4.116809 26 C 3.743573 7.843615 9.629138 4.830630 6.819564 27 C 2.828297 6.593024 8.676346 4.831228 5.636789 28 C 4.877500 8.717838 10.571952 3.509220 7.924424 29 C 4.213396 7.606959 9.708324 3.509466 6.928203 30 C 5.069973 8.615958 10.612611 2.590977 7.976360 31 C 6.464265 9.754325 11.758176 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973364 2.730970 4.162088 9.480854 2.159808 34 H 4.067920 3.300848 3.916562 11.132238 2.193589 35 H 2.788833 5.287390 7.161663 9.302561 2.828823 36 H 4.057097 5.499158 6.959187 11.051052 2.764484 37 H 3.250448 6.381109 7.969304 10.119595 3.498866 38 H 3.788916 1.921114 4.050897 9.739347 1.932030 39 H 5.268637 3.537996 4.939608 11.520413 2.709143 40 H 7.581023 6.051587 5.757981 15.063254 4.726869 41 H 7.571757 5.289483 5.822737 13.982247 4.712028 42 H 6.410515 3.226026 2.152651 12.919233 4.004110 43 H 3.358015 7.318719 8.674579 7.741256 5.824135 44 H 7.105980 2.102384 2.149524 11.944756 4.950609 45 H 4.108460 8.207492 9.828112 5.631447 7.095210 46 H 2.446427 5.910053 8.071843 5.650440 4.878544 47 H 5.844301 9.637767 11.410760 3.492092 8.893828 48 H 4.842048 7.791498 9.956097 3.492745 7.269659 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431397 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579244 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680410 8.326426 6.619284 4.728363 27 C 5.218689 5.878939 7.078318 5.346729 4.120639 28 C 7.360435 7.819855 9.434188 7.689394 5.975594 29 C 6.581060 7.144681 8.348175 6.620503 5.505771 30 C 7.542274 8.027898 9.448894 7.694518 6.305336 31 C 8.916431 9.353264 10.749416 8.998839 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762755 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234961 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629056 5.707708 3.426358 5.391033 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615874 43 H 4.944812 5.449405 7.188716 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821957 8.582129 6.943240 4.859593 46 H 4.565197 5.319209 6.248898 4.562727 3.713251 47 H 8.300200 8.702558 10.410474 8.673892 6.872183 48 H 7.043917 7.603002 8.609010 6.935614 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826519 4.501790 4.967779 22 C 6.654405 7.289131 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797222 1.469654 9.267085 9.165123 25 C 4.877421 4.314682 7.252687 5.542759 5.040440 26 C 9.117279 9.143839 2.509713 10.483650 10.510478 27 C 8.133884 7.595246 2.481094 9.431006 8.962483 28 C 10.316544 10.141571 3.778457 11.674541 11.520302 29 C 9.454930 8.764042 3.760549 10.735081 10.120862 30 C 10.473381 9.976696 4.270777 11.794215 11.348873 31 C 11.819978 11.195625 5.699072 13.126108 12.557726 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628905 5.466149 5.742812 34 H 2.891524 4.123770 4.787413 4.167559 5.117466 35 H 4.548030 3.839392 4.089584 5.566257 4.988451 36 H 3.346983 3.002521 5.342227 4.128550 3.842474 37 H 4.527343 4.630582 4.294434 5.488986 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781610 7.099783 4.361674 5.342912 43 H 7.572971 8.328511 2.219776 8.915376 9.581941 44 H 5.763278 4.862500 7.957094 6.323617 5.493067 45 H 9.229253 9.525600 2.744174 10.600414 10.868395 46 H 7.384653 6.650082 2.668756 8.634111 8.002307 47 H 11.240560 11.164884 4.653918 12.608468 12.543403 48 H 9.804370 8.857223 4.628125 11.028212 10.178713 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829478 2.537077 9.800742 0.000000 25 C 2.089262 7.654311 5.589871 7.957183 0.000000 26 C 8.832782 3.023224 11.093420 1.402930 9.031026 27 C 8.047402 3.775618 9.772207 1.402359 7.829133 28 C 9.883724 4.406631 12.200188 2.424391 9.869782 29 C 9.185827 4.956929 11.006873 2.425270 8.778258 30 C 10.048609 5.215270 12.166163 2.801318 9.758630 31 C 11.280677 6.619936 13.437489 4.229632 10.842402 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662897 3.870505 34 H 2.644239 4.596456 5.107483 6.057211 4.134350 35 H 6.395063 4.866625 5.723286 4.890086 6.515651 36 H 6.130171 5.780578 4.312115 6.390235 6.560755 37 H 6.992282 4.638624 5.929270 5.349251 7.579684 38 H 3.676277 5.656402 5.115816 5.627095 3.138941 39 H 4.673783 7.271876 3.372226 7.419977 4.258823 40 H 5.013291 8.508960 2.162165 9.982553 6.291770 41 H 5.752777 9.428328 2.144642 9.837119 5.505496 42 H 1.081205 6.933265 5.137596 8.217408 3.149046 43 H 7.602571 1.080620 9.816390 2.947119 8.460703 44 H 3.135031 8.473571 6.176471 8.521375 1.081467 45 H 8.944291 2.725134 11.329612 2.165027 9.367678 46 H 7.483578 4.041561 8.876601 2.146432 7.166167 47 H 10.711994 5.065678 13.185174 3.407463 10.756210 48 H 9.546123 5.899337 11.167652 3.408630 8.920582 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388964 33 H 5.702578 5.025466 6.817175 6.259816 7.062616 34 H 7.053630 6.555582 8.283047 7.862068 8.645630 35 H 6.244832 4.653613 7.180612 5.842778 7.012822 36 H 7.699454 6.337514 8.754496 7.578656 8.706202 37 H 6.537399 5.502615 7.626077 6.756045 7.725645 38 H 6.922975 5.327179 7.787112 6.403091 7.564544 39 H 8.795959 7.039755 9.685865 8.116178 9.387705 40 H 11.140774 10.253877 12.380379 11.585397 12.589260 41 H 11.208758 9.502720 12.145381 10.583308 11.865243 42 H 9.154057 8.592045 10.284731 9.786209 10.577762 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592885 8.246445 10.320252 9.076167 10.086549 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382936 3.255846 0.000000 34 H 10.009855 2.600635 1.779359 0.000000 35 H 8.253056 3.058782 4.262317 4.741962 0.000000 36 H 9.983784 2.497216 4.715091 4.522284 1.776201 37 H 9.031899 2.474114 4.856191 4.871232 1.774238 38 H 8.735377 4.031689 2.595584 3.460929 3.485534 39 H 10.537993 4.316355 4.524811 4.583187 3.536930 40 H 13.947820 4.492464 6.144168 4.647942 6.436512 41 H 13.011055 5.802913 6.595919 6.117683 5.550417 42 H 11.855688 4.892662 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653865 5.377226 5.923070 44 H 11.074536 6.955243 4.764882 5.186565 7.110757 45 H 4.579416 6.841228 5.856619 7.034462 6.728138 46 H 4.595268 5.568566 4.592410 6.086666 3.763699 47 H 2.674670 8.952494 7.678843 9.101161 8.210638 48 H 2.674656 8.044177 6.784535 8.412419 6.042089 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931351 6.133355 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394136 7.165902 4.506794 5.344425 4.653008 43 H 6.815867 5.598940 6.650994 8.332529 9.348823 44 H 7.244219 8.325858 3.662487 4.640539 7.107503 45 H 8.026962 6.782041 7.417679 9.289813 11.168919 46 H 5.484473 4.851483 4.468821 6.039691 9.508454 47 H 9.750030 8.557643 8.798342 10.735792 13.276506 48 H 7.809854 7.144085 6.524218 8.104407 11.935768 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473564 7.597257 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639415 9.143772 2.246336 10.010938 0.000000 46 H 8.494636 8.087905 4.795981 7.560265 4.296988 47 H 13.190844 11.066371 4.697614 11.212175 2.451832 48 H 10.536127 10.232569 6.345081 9.104612 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966838390 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3124. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2328 1789. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3124. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000566 -0.000002855 -0.000001941 2 9 0.000000291 -0.000002229 -0.000000690 3 9 -0.000000149 0.000001162 -0.000000190 4 8 -0.000000215 0.000001356 0.000000565 5 7 0.000000054 -0.000000926 0.000002551 6 7 0.000000220 -0.000000104 -0.000001381 7 7 -0.000000391 0.000000215 0.000003681 8 7 -0.000000249 -0.000000926 0.000004817 9 7 -0.000000298 0.000002481 -0.000000018 10 6 -0.000000043 0.000000049 0.000000106 11 6 0.000000058 -0.000000331 -0.000001644 12 6 0.000000026 -0.000001181 0.000001230 13 6 -0.000000073 0.000000297 -0.000000039 14 6 0.000000023 0.000000977 -0.000002646 15 6 0.000000108 -0.000001056 -0.000001437 16 6 0.000000142 -0.000000800 -0.000000426 17 6 -0.000000192 0.000001754 0.000000381 18 6 0.000000205 -0.000001091 -0.000001096 19 6 0.000000096 -0.000000557 -0.000000450 20 6 -0.000000266 0.000002065 0.000000264 21 6 0.000000153 -0.000002044 0.000003556 22 6 0.000000394 -0.000002575 -0.000001770 23 6 -0.000000070 0.000000901 -0.000000130 24 6 0.000000098 -0.000000329 -0.000001036 25 6 -0.000000147 0.000000045 0.000004649 26 6 0.000000220 -0.000001131 -0.000001191 27 6 -0.000000103 0.000001249 -0.000000733 28 6 0.000000074 -0.000000421 -0.000000940 29 6 -0.000000160 0.000001969 -0.000000415 30 6 -0.000000074 0.000001138 -0.000000517 31 6 -0.000000233 0.000001852 -0.000000255 32 1 0.000000274 -0.000001295 -0.000001963 33 1 0.000000088 -0.000001418 0.000001336 34 1 0.000000246 -0.000002386 0.000000810 35 1 -0.000000082 0.000001938 -0.000002262 36 1 -0.000000010 0.000001435 -0.000002684 37 1 0.000000151 0.000000664 -0.000003795 38 1 -0.000000243 0.000001388 0.000001659 39 1 -0.000000356 0.000002659 0.000000608 40 1 0.000000217 -0.000001476 -0.000000755 41 1 -0.000000410 0.000003197 0.000000506 42 1 0.000000117 -0.000002902 0.000003213 43 1 0.000000462 -0.000003455 -0.000001922 44 1 -0.000000472 0.000001058 0.000005619 45 1 0.000000361 -0.000002334 -0.000001473 46 1 -0.000000209 0.000001869 -0.000000624 47 1 0.000000173 -0.000001062 -0.000000998 48 1 -0.000000371 0.000003168 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000032 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 42 DE= -4.87D-11 DEPred=-7.20D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 2.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00045 0.00184 0.00275 0.00320 0.00479 Eigenvalues --- 0.00542 0.00989 0.01234 0.01428 0.01504 Eigenvalues --- 0.01805 0.01909 0.01931 0.02061 0.02071 Eigenvalues --- 0.02123 0.02139 0.02154 0.02170 0.02180 Eigenvalues --- 0.02196 0.02204 0.02214 0.02219 0.02238 Eigenvalues --- 0.02249 0.02269 0.02277 0.02288 0.02481 Eigenvalues --- 0.02493 0.02520 0.02906 0.03902 0.04598 Eigenvalues --- 0.04826 0.04937 0.05450 0.05562 0.05609 Eigenvalues --- 0.05674 0.05877 0.06216 0.06504 0.06934 Eigenvalues --- 0.07356 0.08176 0.08997 0.09388 0.12347 Eigenvalues --- 0.14569 0.14727 0.15083 0.15817 0.15981 Eigenvalues --- 0.15999 0.16001 0.16004 0.16009 0.16016 Eigenvalues --- 0.16046 0.16069 0.16207 0.16602 0.16914 Eigenvalues --- 0.17769 0.18543 0.20126 0.21571 0.22007 Eigenvalues --- 0.22593 0.22807 0.23350 0.23758 0.23974 Eigenvalues --- 0.24262 0.24426 0.24749 0.24871 0.24972 Eigenvalues --- 0.25069 0.25665 0.25934 0.26564 0.27296 Eigenvalues --- 0.28250 0.29278 0.29320 0.30274 0.31271 Eigenvalues --- 0.31968 0.33037 0.33949 0.34449 0.34469 Eigenvalues --- 0.34528 0.34574 0.34793 0.35132 0.35287 Eigenvalues --- 0.35410 0.35423 0.35477 0.35518 0.35567 Eigenvalues --- 0.35619 0.35683 0.35891 0.36014 0.36499 Eigenvalues --- 0.36924 0.41206 0.41969 0.42501 0.42833 Eigenvalues --- 0.43069 0.43972 0.45151 0.45855 0.46321 Eigenvalues --- 0.46688 0.47140 0.47387 0.47662 0.47899 Eigenvalues --- 0.48839 0.49453 0.49910 0.51147 0.52193 Eigenvalues --- 0.53205 0.54495 0.56602 0.57082 0.61501 Eigenvalues --- 0.63655 0.65842 1.26645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-9.56576679D-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: 0.88045 0.11955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000992 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 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1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07366 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0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91789 0.00000 0.00000 0.00001 0.00001 1.91789 D64 -1.25101 0.00000 0.00000 0.00001 0.00001 -1.25100 D65 -2.18514 0.00000 0.00000 0.00001 0.00001 -2.18514 D66 0.92915 0.00000 0.00000 0.00001 0.00001 0.92915 D67 -0.12002 0.00000 0.00000 0.00001 0.00001 -0.12001 D68 2.99427 0.00000 0.00000 0.00001 0.00001 2.99428 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 -0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11892 -0.00000 -0.00000 -0.00000 -0.00001 -3.11893 D90 0.02291 0.00000 -0.00000 -0.00000 -0.00000 0.02291 D91 0.02152 0.00000 -0.00000 -0.00000 -0.00000 0.02151 D92 -3.11983 0.00000 -0.00000 -0.00000 -0.00000 -3.11984 D93 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 -0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.954420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701394 2.561190 2 9 0 -3.564267 -1.136293 1.728147 3 9 0 -6.998729 -1.092919 -1.443928 4 8 0 -0.864811 0.296750 -1.249737 5 7 0 -2.135884 2.031926 0.742677 6 7 0 1.551020 -1.019912 0.226957 7 7 0 -1.833853 2.740140 -0.365705 8 7 0 -3.515676 3.729794 0.759755 9 7 0 8.659665 0.910948 -1.678102 10 6 0 -1.554961 -0.206881 -0.135091 11 6 0 -0.884066 -1.560076 0.255043 12 6 0 -1.434251 0.798756 1.032651 13 6 0 -3.029956 -0.450571 -0.476176 14 6 0 -0.801543 -2.504391 -0.945381 15 6 0 0.479742 -1.381706 0.865175 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507832 -0.232053 -1.769785 18 6 0 2.650980 -0.965557 1.052779 19 6 0 -5.296980 -1.122466 0.166617 20 6 0 -4.838924 -0.442353 -2.115217 21 6 0 -3.140130 2.632430 1.397430 22 6 0 2.402169 -1.304291 2.359821 23 6 0 -5.712416 -0.884550 -1.134637 24 6 0 3.947835 -0.566670 0.488032 25 6 0 -2.691168 3.746059 -0.312329 26 6 0 5.110763 -0.517898 1.271250 27 6 0 4.033811 -0.223803 -0.869046 28 6 0 6.322876 -0.138934 0.720187 29 6 0 5.241064 0.156679 -1.431931 30 6 0 6.395026 0.201315 -0.638394 31 6 0 7.643422 0.592531 -1.211577 32 1 0 -1.525323 -2.012132 1.017941 33 1 0 -0.377103 1.029833 1.187013 34 1 0 -1.850463 0.392198 1.954314 35 1 0 -0.146619 -2.086721 -1.711484 36 1 0 -1.792532 -2.664963 -1.377575 37 1 0 -0.401296 -3.472337 -0.633000 38 1 0 -1.066616 1.250607 -1.305555 39 1 0 -2.801701 0.105734 -2.519911 40 1 0 -5.984014 -1.469533 0.929094 41 1 0 -5.197464 -0.269599 -3.123644 42 1 0 -3.552807 2.246304 2.319173 43 1 0 3.084786 -1.344066 3.196595 44 1 0 -2.712571 4.514151 -1.073347 45 1 0 5.075958 -0.779027 2.323675 46 1 0 3.135656 -0.260186 -1.475027 47 1 0 7.215952 -0.105086 1.334882 48 1 0 5.296523 0.420095 -2.482843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596237 4.267138 6.292363 0.000000 5 N 5.057334 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332286 8.711796 3.122573 4.813829 7 N 5.913839 4.733422 6.521568 2.773213 1.349556 8 N 7.137531 4.961749 6.344008 4.780265 2.187893 9 N 9.346055 12.853724 15.787831 9.553867 11.120280 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388142 5.656424 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133872 4.647154 21 C 5.939224 3.806907 6.069623 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124978 5.859984 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635052 11.128192 5.189113 6.620361 25 C 7.055341 5.363135 6.576572 4.013982 2.087973 26 C 4.698443 8.709036 12.423471 6.536553 7.700317 27 C 4.972833 8.081388 11.081642 4.940890 6.763955 28 C 6.072931 9.988308 13.529916 7.465471 8.732912 29 C 6.289789 9.444137 12.303421 6.110198 7.916112 30 C 6.761423 10.323624 13.480230 7.286157 8.833737 31 C 8.185746 11.715080 14.740669 8.513458 10.076001 32 H 2.767335 2.329974 6.071567 3.302964 4.099142 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393687 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941122 6.928971 2.531787 5.190697 36 H 4.786441 3.888622 5.438769 3.106244 5.164700 37 H 3.829625 4.586556 7.060125 3.847236 5.932807 38 H 5.193112 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846818 40 H 6.933465 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844866 3.433862 6.098009 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169397 6.683893 44 H 7.989782 6.364061 7.067369 4.607798 3.129209 45 H 4.428954 8.668090 12.652724 7.015648 7.900106 46 H 4.904740 7.477757 10.168587 4.045327 6.161259 47 H 6.771440 10.836565 14.517394 8.493554 9.611158 48 H 7.113938 9.933195 12.431483 6.284727 8.260910 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608568 10.732299 12.732948 0.000000 10 C 3.230978 2.969157 4.488047 10.390814 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587275 2.425707 3.605244 10.452173 1.545800 13 C 4.669463 3.409326 4.386218 11.829860 1.533406 14 C 3.018709 5.376504 7.009927 10.085429 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296009 4.660026 12.929093 2.574573 17 C 5.495424 3.688845 4.700518 12.221409 2.546873 18 C 1.376535 5.988156 7.756277 6.861725 4.435828 19 C 6.849034 5.215011 5.202815 14.224124 3.864199 20 C 6.830134 4.713756 5.236722 13.573297 3.841973 21 C 6.059414 2.196954 1.323584 12.314932 3.594867 22 C 2.313965 6.459860 7.932409 7.769708 4.804974 23 C 7.391195 5.364036 5.450373 14.493994 4.329291 24 C 2.453225 6.715041 8.616115 5.392294 5.549639 25 C 6.403240 1.322767 1.352568 11.778990 4.116809 26 C 3.743573 7.843605 9.629121 4.830630 6.819561 27 C 2.828296 6.593010 8.676328 4.831228 5.636785 28 C 4.877500 8.717824 10.571931 3.509220 7.924420 29 C 4.213395 7.606941 9.708302 3.509466 6.928198 30 C 5.069972 8.615941 10.612586 2.590977 7.976354 31 C 6.464264 9.754305 11.758148 1.162663 9.295597 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973353 2.730971 4.162088 9.480833 2.159808 34 H 4.067912 3.300848 3.916562 11.132220 2.193589 35 H 2.788836 5.287387 7.161663 9.302568 2.828823 36 H 4.057099 5.499156 6.959190 11.051058 2.764484 37 H 3.250454 6.381108 7.969305 10.119607 3.498866 38 H 3.788914 1.921113 4.050897 9.739338 1.932030 39 H 5.268638 3.537997 4.939613 11.520413 2.709143 40 H 7.581022 6.051585 5.757984 15.063250 4.726869 41 H 7.571759 5.289483 5.822744 13.982249 4.712028 42 H 6.410506 3.226026 2.152651 12.919204 4.004112 43 H 3.358015 7.318724 8.674580 7.741256 5.824137 44 H 7.105973 2.102384 2.149524 11.944729 4.950608 45 H 4.108460 8.207484 9.828097 5.631447 7.095208 46 H 2.446427 5.910040 8.071828 5.650440 4.878540 47 H 5.844301 9.637753 11.410737 3.492092 8.893823 48 H 4.842047 7.791478 9.956073 3.492745 7.269654 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449980 5.905586 4.275579 2.218705 19 C 4.435441 4.400203 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431395 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938462 5.579234 7.045051 5.325977 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680399 8.326424 6.619288 4.728364 27 C 5.218689 5.878927 7.078316 5.346733 4.120639 28 C 7.360436 7.819841 9.434185 7.689398 5.975594 29 C 6.581060 7.144667 8.348172 6.620508 5.505771 30 C 7.542275 8.027883 9.448891 7.694524 6.305336 31 C 8.916431 9.353248 10.749412 8.998846 7.715493 32 H 1.094339 2.812402 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761997 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870332 3.919246 6.387164 5.615872 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821948 8.582126 6.943244 4.859594 46 H 4.565197 5.319197 6.248897 4.562731 3.713251 47 H 8.300201 8.702545 10.410471 8.673897 6.872184 48 H 7.043917 7.602986 8.609007 6.935619 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826511 4.501794 4.967784 22 C 6.654404 7.289132 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797222 1.469654 9.267083 9.165124 25 C 4.877421 4.314684 7.252682 5.542759 5.040442 26 C 9.117275 9.143839 2.509713 10.483646 10.510478 27 C 8.133881 7.595247 2.481094 9.431005 8.962484 28 C 10.316540 10.141570 3.778457 11.674538 11.520302 29 C 9.454927 8.764042 3.760549 10.735080 10.120863 30 C 10.473377 9.976695 4.270777 11.794212 11.348874 31 C 11.819973 11.195624 5.699072 13.126105 12.557727 32 H 2.736680 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167560 5.117466 35 H 4.548034 3.839394 4.089586 5.566262 4.988455 36 H 3.346989 3.002521 5.342229 4.128557 3.842475 37 H 4.527346 4.630582 4.294437 5.488990 5.574076 38 H 4.015311 2.893670 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781616 7.099773 4.361680 5.342919 43 H 7.572969 8.328512 2.219775 8.915373 9.581942 44 H 5.763277 4.862501 7.957090 6.323616 5.493068 45 H 9.229249 9.525600 2.744174 10.600411 10.868395 46 H 7.384651 6.650083 2.668756 8.634111 8.002309 47 H 11.240555 11.164883 4.653918 12.608464 12.543403 48 H 9.804368 8.857224 4.628126 11.028211 10.178715 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829463 2.537077 9.800742 0.000000 25 C 2.089262 7.654313 5.589872 7.957171 0.000000 26 C 8.832764 3.023224 11.093418 1.402930 9.031013 27 C 8.047385 3.775618 9.772208 1.402359 7.829118 28 C 9.883703 4.406631 12.200187 2.424391 9.869765 29 C 9.185806 4.956929 11.006873 2.425270 8.778238 30 C 10.048586 5.215271 12.166162 2.801318 9.758609 31 C 11.280651 6.619936 13.437488 4.229632 10.842377 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814180 6.125397 4.662884 3.870505 34 H 2.644239 4.596453 5.107484 6.057199 4.134350 35 H 6.395064 4.866624 5.723291 4.890090 6.515650 36 H 6.130174 5.780577 4.312119 6.390238 6.560754 37 H 6.992284 4.638622 5.929273 5.349257 7.579683 38 H 3.676278 5.656408 5.115815 5.627093 3.138941 39 H 4.673787 7.271879 3.372226 7.419979 4.258826 40 H 5.013294 8.508957 2.162165 9.982551 6.291770 41 H 5.752782 9.428329 2.144642 9.837121 5.505499 42 H 1.081205 6.933261 5.137603 8.217391 3.149046 43 H 7.602571 1.080620 9.816388 2.947119 8.460707 44 H 3.135031 8.473575 6.176471 8.521364 1.081467 45 H 8.944276 2.725135 11.329611 2.165027 9.367667 46 H 7.483563 4.041561 8.876602 2.146432 7.166153 47 H 10.711971 5.065678 13.185172 3.407463 10.756192 48 H 9.546101 5.899337 11.167653 3.408631 8.920559 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702565 5.025449 6.817159 6.259798 7.062598 34 H 7.053617 6.555570 8.283033 7.862053 8.645615 35 H 6.244835 4.653617 7.180616 5.842783 7.012827 36 H 7.699458 6.337518 8.754500 7.578660 8.706207 37 H 6.537406 5.502623 7.626085 6.756055 7.725655 38 H 6.922973 5.327174 7.787108 6.403083 7.564537 39 H 8.795960 7.039756 9.685866 8.116179 9.387706 40 H 11.140770 10.253875 12.380374 11.585395 12.589256 41 H 11.208760 9.502723 12.145383 10.583311 11.865245 42 H 9.154037 8.592027 10.284708 9.786188 10.577738 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592873 8.246430 10.320235 9.076147 10.086529 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382917 3.255848 0.000000 34 H 10.009838 2.600637 1.779359 0.000000 35 H 8.253062 3.058782 4.262314 4.741962 0.000000 36 H 9.983789 2.497216 4.715090 4.522286 1.776201 37 H 9.031909 2.474114 4.856189 4.871233 1.774238 38 H 8.735368 4.031689 2.595586 3.460929 3.485532 39 H 10.537993 4.316353 4.524812 4.583188 3.536931 40 H 13.947817 4.492464 6.144168 4.647942 6.436517 41 H 13.011057 5.802910 6.595920 6.117684 5.550421 42 H 11.855661 4.892665 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653869 5.377225 5.923069 44 H 11.074512 6.955243 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856608 7.034451 6.728141 46 H 4.595268 5.568566 4.592394 6.086655 3.763704 47 H 2.674670 8.952494 7.678827 9.101146 8.210643 48 H 2.674656 8.044178 6.784515 8.412404 6.042095 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162296 4.703720 2.407471 0.000000 40 H 4.931358 6.133360 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394142 7.165906 4.506796 5.344430 4.653013 43 H 6.815866 5.598937 6.651002 8.332532 9.348819 44 H 7.244218 8.325857 3.662486 4.640542 7.107502 45 H 8.026965 6.782047 7.417678 9.289814 11.168914 46 H 5.484477 4.851490 4.468815 6.039693 9.508454 47 H 9.750035 8.557651 8.798338 10.735793 13.276501 48 H 7.809859 7.144094 6.524208 8.104408 11.935766 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473565 7.597253 0.000000 44 H 5.767380 4.166331 9.282265 0.000000 45 H 11.639416 9.143754 2.246336 10.010928 0.000000 46 H 8.494640 8.087890 4.795981 7.560251 4.296988 47 H 13.190845 11.066346 4.697614 11.212158 2.451832 48 H 10.536131 10.232547 6.345081 9.104590 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968618380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2803 2577. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000550 -0.000002861 -0.000001912 2 9 0.000000314 -0.000002229 -0.000000713 3 9 -0.000000128 0.000001156 -0.000000191 4 8 -0.000000198 0.000001360 0.000000575 5 7 0.000000060 -0.000000916 0.000002468 6 7 0.000000282 -0.000000115 -0.000001418 7 7 -0.000000351 0.000000268 0.000003696 8 7 -0.000000281 -0.000000951 0.000004802 9 7 -0.000000331 0.000002446 -0.000000010 10 6 -0.000000020 0.000000096 0.000000043 11 6 0.000000096 -0.000000393 -0.000001634 12 6 0.000000017 -0.000001188 0.000001206 13 6 -0.000000034 0.000000299 -0.000000001 14 6 0.000000027 0.000000980 -0.000002655 15 6 0.000000072 -0.000001030 -0.000001382 16 6 0.000000128 -0.000000810 -0.000000359 17 6 -0.000000234 0.000001778 0.000000320 18 6 0.000000223 -0.000001102 -0.000001128 19 6 0.000000099 -0.000000569 -0.000000450 20 6 -0.000000269 0.000002065 0.000000271 21 6 0.000000089 -0.000002025 0.000003609 22 6 0.000000354 -0.000002518 -0.000001813 23 6 -0.000000081 0.000000899 -0.000000159 24 6 0.000000091 -0.000000323 -0.000001046 25 6 -0.000000125 0.000000026 0.000004658 26 6 0.000000163 -0.000001132 -0.000001194 27 6 -0.000000134 0.000001231 -0.000000659 28 6 0.000000067 -0.000000462 -0.000000798 29 6 -0.000000288 0.000001966 -0.000000498 30 6 -0.000000162 0.000001096 -0.000000479 31 6 0.000000011 0.000001949 -0.000000355 32 1 0.000000266 -0.000001292 -0.000001954 33 1 0.000000109 -0.000001429 0.000001337 34 1 0.000000230 -0.000002409 0.000000827 35 1 -0.000000087 0.000001936 -0.000002256 36 1 -0.000000015 0.000001438 -0.000002685 37 1 0.000000145 0.000000673 -0.000003788 38 1 -0.000000259 0.000001376 0.000001702 39 1 -0.000000356 0.000002674 0.000000616 40 1 0.000000218 -0.000001486 -0.000000758 41 1 -0.000000406 0.000003198 0.000000514 42 1 0.000000119 -0.000002903 0.000003187 43 1 0.000000470 -0.000003456 -0.000001903 44 1 -0.000000470 0.000001043 0.000005641 45 1 0.000000365 -0.000002331 -0.000001498 46 1 -0.000000189 0.000001876 -0.000000626 47 1 0.000000211 -0.000001065 -0.000000998 48 1 -0.000000355 0.000003166 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000038 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 43 DE= 2.23D-11 DEPred=-1.95D-12 R=-1.14D+01 Trust test=-1.14D+01 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00044 0.00181 0.00279 0.00318 0.00477 Eigenvalues --- 0.00551 0.00994 0.01242 0.01427 0.01501 Eigenvalues --- 0.01805 0.01916 0.01938 0.02059 0.02072 Eigenvalues --- 0.02123 0.02139 0.02155 0.02170 0.02181 Eigenvalues --- 0.02198 0.02205 0.02214 0.02220 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02288 0.02480 Eigenvalues --- 0.02503 0.02520 0.02919 0.03899 0.04574 Eigenvalues --- 0.04863 0.04947 0.05533 0.05605 0.05647 Eigenvalues --- 0.05675 0.05881 0.06243 0.06482 0.06936 Eigenvalues --- 0.07367 0.08156 0.08998 0.09399 0.12374 Eigenvalues --- 0.14481 0.14726 0.15066 0.15806 0.15982 Eigenvalues --- 0.15999 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16059 0.16074 0.16196 0.16610 0.16894 Eigenvalues --- 0.17750 0.18634 0.20099 0.21566 0.21992 Eigenvalues --- 0.22605 0.22809 0.23335 0.23794 0.23965 Eigenvalues --- 0.24270 0.24426 0.24760 0.24888 0.24975 Eigenvalues --- 0.25066 0.25685 0.25942 0.26561 0.27333 Eigenvalues --- 0.28312 0.29307 0.29315 0.30337 0.31328 Eigenvalues --- 0.31977 0.33016 0.33965 0.34450 0.34474 Eigenvalues --- 0.34529 0.34572 0.34792 0.35172 0.35318 Eigenvalues --- 0.35410 0.35427 0.35479 0.35518 0.35572 Eigenvalues --- 0.35627 0.35694 0.35892 0.36035 0.36500 Eigenvalues --- 0.36874 0.41292 0.41999 0.42556 0.42823 Eigenvalues --- 0.43038 0.43973 0.45239 0.45841 0.46374 Eigenvalues --- 0.46671 0.47171 0.47400 0.47663 0.47912 Eigenvalues --- 0.48890 0.49511 0.49967 0.51145 0.52119 Eigenvalues --- 0.53196 0.54435 0.56584 0.57141 0.61519 Eigenvalues --- 0.63539 0.65852 1.26696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.62639967D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.37771418D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10890 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 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3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-6.157550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701339 2.561205 2 9 0 -3.564272 -1.136317 1.728135 3 9 0 -6.998714 -1.092945 -1.443962 4 8 0 -0.864809 0.296776 -1.249717 5 7 0 -2.135912 2.031929 0.742696 6 7 0 1.551027 -1.019903 0.226959 7 7 0 -1.833872 2.740155 -0.365676 8 7 0 -3.515724 3.729782 0.759765 9 7 0 8.659685 0.910875 -1.678134 10 6 0 -1.554964 -0.206867 -0.135080 11 6 0 -0.884060 -1.560060 0.255052 12 6 0 -1.434273 0.798763 1.032670 13 6 0 -3.029953 -0.450569 -0.476178 14 6 0 -0.801531 -2.504372 -0.945375 15 6 0 0.479747 -1.381682 0.865183 16 6 0 -3.962326 -0.899084 0.459787 17 6 0 -3.507823 -0.232041 -1.769787 18 6 0 2.650987 -0.965536 1.052782 19 6 0 -5.296976 -1.122491 0.166593 20 6 0 -4.838911 -0.442350 -2.115230 21 6 0 -3.140176 2.632416 1.397437 22 6 0 2.402172 -1.304244 2.359830 23 6 0 -5.712405 -0.884567 -1.134661 24 6 0 3.947844 -0.566667 0.488029 25 6 0 -2.691199 3.746064 -0.312306 26 6 0 5.110775 -0.517901 1.271243 27 6 0 4.033820 -0.223814 -0.869053 28 6 0 6.322890 -0.138956 0.720172 29 6 0 5.241075 0.156650 -1.431945 30 6 0 6.395040 0.201280 -0.638411 31 6 0 7.643440 0.592475 -1.211603 32 1 0 -1.525314 -2.012121 1.017949 33 1 0 -0.377128 1.029849 1.187043 34 1 0 -1.850489 0.392196 1.954327 35 1 0 -0.146610 -2.086696 -1.711477 36 1 0 -1.792520 -2.664950 -1.377568 37 1 0 -0.401276 -3.472315 -0.632996 38 1 0 -1.066618 1.250633 -1.305529 39 1 0 -2.801691 0.105761 -2.519905 40 1 0 -5.984011 -1.469573 0.929063 41 1 0 -5.197446 -0.269589 -3.123658 42 1 0 -3.552863 2.246279 2.319170 43 1 0 3.084787 -1.344005 3.196606 44 1 0 -2.712598 4.514162 -1.073318 45 1 0 5.075970 -0.779021 2.323670 46 1 0 3.135663 -0.260193 -1.475031 47 1 0 7.215968 -0.105113 1.334865 48 1 0 5.296534 0.420055 -2.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744363 4.675411 0.000000 4 O 4.596220 4.267137 6.292364 0.000000 5 N 5.057312 3.612352 6.180061 2.931923 0.000000 6 N 2.560017 5.332295 8.711796 3.122575 4.813853 7 N 5.913811 4.733431 6.521576 2.773213 1.349556 8 N 7.137511 4.961756 6.343999 4.780261 2.187893 9 N 9.346056 12.853746 15.787830 9.553881 11.120346 10 C 3.849567 2.893574 5.668573 1.404416 2.473904 11 C 2.830287 3.087567 6.363477 2.390091 3.835012 12 C 3.655235 2.960592 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917930 4.080682 6.375405 2.818343 5.020775 15 C 1.747011 4.142340 7.832170 3.016264 4.302257 16 C 5.222217 1.350345 3.589080 3.734581 3.465063 17 C 6.249062 3.613359 3.610212 2.745113 3.649695 18 C 2.535368 6.254175 9.968284 4.388137 5.656443 19 C 6.530145 2.332566 2.343219 4.864602 4.502731 20 C 7.395748 4.108254 2.353428 4.133873 4.647150 21 C 5.939207 3.806911 6.069612 4.199992 1.340827 22 C 1.710502 6.002141 10.143477 5.124964 5.859981 23 C 7.489819 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635067 11.128193 5.189115 6.620396 25 C 7.055315 5.363143 6.576575 4.013980 2.087973 26 C 4.698443 8.709055 12.423475 6.536554 7.700355 27 C 4.972832 8.081401 11.081638 4.940898 6.764000 28 C 6.072931 9.988328 13.529919 7.465476 8.732960 29 C 6.289789 9.444153 12.303417 6.110210 7.916166 30 C 6.761423 10.323643 13.480229 7.286166 8.833792 31 C 8.185746 11.715101 14.740668 8.513470 10.076062 32 H 2.767338 2.329968 6.071573 3.302965 4.099139 33 H 3.258765 3.891394 7.434638 2.590951 2.072422 34 H 3.393674 2.307503 6.344937 3.353590 2.058699 35 H 4.382848 4.941110 6.928955 2.531791 5.190699 36 H 4.786450 3.888601 5.438756 3.106253 5.164698 37 H 3.829644 4.586542 7.060117 3.847240 5.932807 38 H 5.193088 4.597708 6.379756 0.976568 2.439065 39 H 6.457731 4.491118 4.495504 2.324086 3.846811 40 H 6.933472 2.569963 2.608202 5.837234 5.206066 41 H 8.351479 5.192145 2.596894 4.754384 5.442303 42 H 5.844856 3.433862 6.097989 4.874746 2.130485 43 H 2.445342 6.812454 11.102923 6.169380 6.683884 44 H 7.989754 6.364071 7.067377 4.607796 3.129209 45 H 4.428954 8.668109 12.652731 7.015646 7.900137 46 H 4.904740 7.477767 10.168581 4.045337 6.161302 47 H 6.771441 10.836588 14.517399 8.493558 9.611206 48 H 7.113938 9.933210 12.431476 6.284742 8.260969 6 7 8 9 10 6 N 0.000000 7 N 5.093799 0.000000 8 N 6.965296 2.252688 0.000000 9 N 7.608568 10.732360 12.733034 0.000000 10 C 3.230987 2.969159 4.488044 10.390833 0.000000 11 C 2.494435 4.447391 5.929824 10.046183 1.559950 12 C 3.587301 2.425706 3.605244 10.452225 1.545800 13 C 4.669467 3.409331 4.386212 11.829872 1.533406 14 C 3.018699 5.376508 7.009922 10.085408 2.550052 15 C 1.298405 4.884402 6.488603 8.867675 2.553578 16 C 5.519590 4.296017 4.660025 12.929107 2.574573 17 C 5.495425 3.688847 4.700504 12.221412 2.546873 18 C 1.376535 5.988165 7.756300 6.861726 4.435832 19 C 6.849037 5.215020 5.202813 14.224133 3.864198 20 C 6.830134 4.713760 5.236708 13.573296 3.841973 21 C 6.059442 2.196954 1.323584 12.315013 3.594863 22 C 2.313965 6.459846 7.932409 7.769709 4.804969 23 C 7.391195 5.364043 5.450364 14.493996 4.329290 24 C 2.453224 6.715066 8.616157 5.392294 5.549649 25 C 6.403260 1.322767 1.352569 11.779064 4.116808 26 C 3.743573 7.843631 9.629169 4.830630 6.819571 27 C 2.828296 6.593049 8.676380 4.831228 5.636799 28 C 4.877500 8.717861 10.571992 3.509220 7.924434 29 C 4.213395 7.606991 9.708367 3.509467 6.928214 30 C 5.069972 8.615989 10.612656 2.590977 7.976371 31 C 6.464264 9.754361 11.758227 1.162663 9.295616 32 H 3.327767 4.959209 6.082585 10.933754 2.142264 33 H 2.973386 2.730968 4.162090 9.480895 2.159808 34 H 4.067940 3.300848 3.916563 11.132275 2.193589 35 H 2.788827 5.287392 7.161660 9.302547 2.828823 36 H 4.057091 5.499162 6.959182 11.051038 2.764485 37 H 3.250436 6.381111 7.969302 10.119570 3.498866 38 H 3.788920 1.921113 4.050893 9.739365 1.932030 39 H 5.268637 3.537995 4.939596 11.520413 2.709144 40 H 7.581026 6.051596 5.757986 15.063261 4.726869 41 H 7.571756 5.289485 5.822725 13.982242 4.712028 42 H 6.410537 3.226026 2.152651 12.919290 4.004107 43 H 3.358015 7.318703 8.674575 7.741257 5.824131 44 H 7.105990 2.102384 2.149524 11.944802 4.950608 45 H 4.108460 8.207503 9.828139 5.631447 7.095216 46 H 2.446426 5.910078 8.071874 5.650440 4.878554 47 H 5.844301 9.637790 11.410801 3.492093 8.893837 48 H 4.842047 7.791535 9.956144 3.492745 7.269672 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066614 0.000000 15 C 1.504675 2.906177 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813405 4.486564 17 C 3.570398 3.635373 1.396259 3.628658 4.915838 18 C 3.672381 4.450000 5.905589 4.275573 2.218705 19 C 4.435439 4.400202 2.450311 4.832710 5.824580 20 C 4.744297 4.800125 2.441083 4.681979 6.168738 21 C 4.896117 2.530898 3.609346 6.111024 5.431401 22 C 3.910863 4.571903 6.187058 4.756932 2.436326 23 C 5.069567 5.082650 2.795979 5.174580 6.526043 24 C 4.938461 5.579266 7.045057 5.325965 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680432 8.326432 6.619276 4.728364 27 C 5.218688 5.878966 7.078323 5.346717 4.120639 28 C 7.360435 7.819882 9.434195 7.689384 5.975594 29 C 6.581059 7.144712 8.348181 6.620489 5.505771 30 C 7.542274 8.027929 9.448901 7.694506 6.305336 31 C 8.916430 9.353298 10.749423 8.998826 7.715493 32 H 1.094339 2.812397 2.633401 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149462 2.579401 34 H 2.762757 1.089947 2.829972 4.230684 3.124560 35 H 2.165274 4.185008 3.537872 1.091003 2.743820 36 H 2.170606 4.234961 2.692068 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718729 38 H 3.220051 2.409674 2.727012 3.781539 3.745973 39 H 3.762001 3.869221 2.130359 3.645899 4.943596 40 H 5.145093 5.084900 3.426300 5.607354 6.464671 41 H 5.629058 5.707706 3.426358 5.391033 7.026957 42 H 5.086384 2.870332 3.919233 6.387156 5.615881 43 H 4.944812 5.449402 7.188715 5.797062 3.496167 44 H 6.481071 4.457969 5.010572 7.275188 6.979242 45 H 6.356977 6.821975 8.582134 6.943235 4.859594 46 H 4.565196 5.319235 6.248902 4.562715 3.713251 47 H 8.300200 8.702585 10.410481 8.673882 6.872184 48 H 7.043916 7.603034 8.609016 6.935599 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640178 6.814386 0.000000 19 C 1.384617 2.782721 7.998754 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286210 6.826537 4.501788 4.967768 22 C 6.654409 7.289129 1.372955 8.007509 8.555835 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917202 7.797223 1.469653 9.267089 9.165123 25 C 4.877427 4.314679 7.252695 5.542766 5.040438 26 C 9.117287 9.143840 2.509713 10.483656 10.510478 27 C 8.133889 7.595246 2.481094 9.431008 8.962481 28 C 10.316553 10.141572 3.778457 11.674548 11.520302 29 C 9.454937 8.764043 3.760549 10.735085 10.120860 30 C 10.473389 9.976697 4.270777 11.794220 11.348873 31 C 11.819987 11.195627 5.699072 13.126114 12.557726 32 H 2.736681 3.856229 4.305582 3.967578 4.822957 33 H 4.135617 4.487367 3.628920 5.466149 5.742812 34 H 2.891523 4.123767 4.787432 4.167558 5.117463 35 H 4.548021 3.839387 4.089581 5.566246 4.988444 36 H 3.346972 3.002523 5.342224 4.128538 3.842472 37 H 4.527336 4.630584 4.294426 5.488979 5.574075 38 H 4.015314 2.893673 4.928856 5.069002 4.213312 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650580 1.083440 3.410889 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676720 4.781597 7.099806 4.361666 5.342897 43 H 7.572974 8.328508 2.219775 8.915380 9.581940 44 H 5.763285 4.862499 7.957099 6.323626 5.493068 45 H 9.229262 9.525602 2.744174 10.600422 10.868397 46 H 7.384656 6.650081 2.668757 8.634111 8.002304 47 H 11.240570 11.164886 4.653919 12.608477 12.543405 48 H 9.804376 8.857224 4.628126 11.028214 10.178710 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039549 8.844996 0.000000 24 C 7.829507 2.537077 9.800744 0.000000 25 C 2.089262 7.654303 5.589874 7.957203 0.000000 26 C 8.832814 3.023224 11.093423 1.402930 9.031048 27 C 8.047436 3.775618 9.772207 1.402359 7.829162 28 C 9.883765 4.406632 12.200191 2.424391 9.869812 29 C 9.185869 4.956929 11.006872 2.425270 8.778295 30 C 10.048654 5.215271 12.166164 2.801318 9.758667 31 C 11.280727 6.619936 13.437490 4.229632 10.842445 32 H 4.931888 4.210331 4.841161 5.685561 6.023750 33 H 3.201081 3.814174 6.125396 4.662924 3.870504 34 H 2.644240 4.596462 5.107481 6.057236 4.134350 35 H 6.395060 4.866628 5.723277 4.890079 6.515650 36 H 6.130165 5.780580 4.312107 6.390228 6.560755 37 H 6.992280 4.638627 5.929266 5.349237 7.579683 38 H 3.676274 5.656390 5.115819 5.627100 3.138938 39 H 4.673771 7.271872 3.372226 7.419976 4.258816 40 H 5.013292 8.508965 2.162165 9.982559 6.291779 41 H 5.752764 9.428326 2.144642 9.837116 5.505492 42 H 1.081205 6.933275 5.137583 8.217441 3.149046 43 H 7.602572 1.080619 9.816392 2.947119 8.460690 44 H 3.135031 8.473560 6.176477 8.521391 1.081467 45 H 8.944320 2.725135 11.329617 2.165027 9.367694 46 H 7.483609 4.041561 8.876598 2.146432 7.166194 47 H 10.712035 5.065679 13.185179 3.407463 10.756240 48 H 9.546168 5.899337 11.167650 3.408631 8.920624 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137001 8.074140 7.515955 8.388962 33 H 5.702604 5.025500 6.817207 6.259855 7.062653 34 H 7.053657 6.555610 8.283078 7.862099 8.645663 35 H 6.244825 4.653601 7.180602 5.842764 7.012809 36 H 7.699448 6.337504 8.754487 7.578644 8.706191 37 H 6.537384 5.502596 7.626058 6.756023 7.725623 38 H 6.922980 5.327191 7.787121 6.403107 7.564558 39 H 8.795958 7.039754 9.685864 8.116177 9.387705 40 H 11.140783 10.253880 12.380387 11.585401 12.589267 41 H 11.208757 9.502715 12.145379 10.583303 11.865239 42 H 9.154095 8.592082 10.284777 9.786254 10.577811 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592903 8.246471 10.320279 9.076202 10.086584 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788813 0.000000 33 H 8.382977 3.255842 0.000000 34 H 10.009890 2.600632 1.779359 0.000000 35 H 8.253042 3.058782 4.262324 4.741964 0.000000 36 H 9.983771 2.497215 4.715092 4.522281 1.776201 37 H 9.031874 2.474115 4.856192 4.871232 1.774238 38 H 8.735393 4.031689 2.595584 3.460928 3.485537 39 H 10.537993 4.316361 4.524810 4.583185 3.536930 40 H 13.947828 4.492465 6.144168 4.647941 6.436500 41 H 13.011051 5.802919 6.595919 6.117680 5.550411 42 H 11.855742 4.892658 3.584230 2.543385 6.828128 43 H 6.630503 5.142564 4.653856 5.377230 5.923074 44 H 11.074577 6.955243 4.764881 5.186566 7.110756 45 H 4.579416 6.841228 5.856638 7.034487 6.728133 46 H 4.595268 5.568564 4.592444 6.086692 3.763687 47 H 2.674670 8.952493 7.678874 9.101192 8.210629 48 H 2.674656 8.044175 6.784576 8.412452 6.042074 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982952 4.816764 0.000000 39 H 3.162309 4.703727 2.407471 0.000000 40 H 4.931335 6.133346 6.047617 4.950174 0.000000 41 H 4.514433 6.282045 4.762395 2.499009 4.299208 42 H 6.394126 7.165898 4.506791 5.344411 4.653003 43 H 6.815870 5.598946 6.650979 8.332523 9.348830 44 H 7.244222 8.325858 3.662485 4.640533 7.107514 45 H 8.026957 6.782030 7.417680 9.289812 11.168929 46 H 5.484463 4.851463 4.468835 6.039690 9.508455 47 H 9.750021 8.557625 8.798350 10.735791 13.276516 48 H 7.809840 7.144059 6.524238 8.104406 11.935770 41 42 43 44 45 41 H 0.000000 42 H 6.217606 0.000000 43 H 10.473561 7.597264 0.000000 44 H 5.767377 4.166331 9.282243 0.000000 45 H 11.639415 9.143808 2.246338 10.010949 0.000000 46 H 8.494631 8.087938 4.795981 7.560290 4.296988 47 H 13.190843 11.066419 4.697615 11.212202 2.451832 48 H 10.536121 10.232615 6.345081 9.104654 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760315 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3962069987 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 381. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1358 243. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000272 -0.000002902 -0.000002014 2 9 0.000000270 -0.000002227 -0.000000677 3 9 -0.000000138 0.000001163 -0.000000186 4 8 -0.000000228 0.000001296 0.000000571 5 7 -0.000000103 -0.000001059 0.000002969 6 7 -0.000000186 -0.000000263 -0.000001030 7 7 -0.000000149 0.000000219 0.000003291 8 7 0.000000069 -0.000001315 0.000004876 9 7 -0.000000311 0.000002486 -0.000000004 10 6 0.000000069 -0.000000139 0.000000131 11 6 0.000000148 -0.000000277 -0.000001453 12 6 0.000000154 -0.000001361 0.000001205 13 6 -0.000000081 0.000000377 -0.000000076 14 6 0.000000061 0.000001007 -0.000002632 15 6 0.000000442 -0.000000936 -0.000001724 16 6 0.000000116 -0.000000811 -0.000000383 17 6 -0.000000177 0.000001748 0.000000375 18 6 0.000000151 -0.000000924 -0.000001667 19 6 0.000000085 -0.000000552 -0.000000456 20 6 -0.000000288 0.000002056 0.000000257 21 6 -0.000000076 -0.000001674 0.000003463 22 6 0.000000456 -0.000002666 -0.000001572 23 6 -0.000000095 0.000000908 -0.000000135 24 6 0.000000166 -0.000000297 -0.000001122 25 6 -0.000000531 0.000000350 0.000004834 26 6 0.000000208 -0.000001124 -0.000001235 27 6 -0.000000074 0.000001247 -0.000000747 28 6 0.000000093 -0.000000385 -0.000001042 29 6 -0.000000132 0.000001939 -0.000000271 30 6 -0.000000050 0.000001168 -0.000000568 31 6 -0.000000346 0.000001807 -0.000000208 32 1 0.000000286 -0.000001292 -0.000002003 33 1 0.000000068 -0.000001367 0.000001330 34 1 0.000000232 -0.000002343 0.000000781 35 1 -0.000000109 0.000001917 -0.000002238 36 1 -0.000000010 0.000001423 -0.000002697 37 1 0.000000140 0.000000686 -0.000003818 38 1 -0.000000255 0.000001437 0.000001640 39 1 -0.000000333 0.000002653 0.000000600 40 1 0.000000225 -0.000001470 -0.000000757 41 1 -0.000000415 0.000003196 0.000000499 42 1 0.000000197 -0.000002866 0.000003094 43 1 0.000000636 -0.000003458 -0.000001737 44 1 -0.000000435 0.000001005 0.000005613 45 1 0.000000355 -0.000002351 -0.000001397 46 1 -0.000000179 0.000001863 -0.000000576 47 1 0.000000174 -0.000001059 -0.000000989 48 1 -0.000000373 0.000003167 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005613 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000279 RMS 0.000000056 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 44 DE= 1.82D-12 DEPred=-6.16D-12 R=-2.95D-01 Trust test=-2.95D-01 RLast= 7.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00044 0.00187 0.00286 0.00317 0.00483 Eigenvalues --- 0.00558 0.00995 0.01243 0.01434 0.01503 Eigenvalues --- 0.01806 0.01914 0.01944 0.02061 0.02072 Eigenvalues --- 0.02121 0.02139 0.02155 0.02171 0.02181 Eigenvalues --- 0.02200 0.02206 0.02214 0.02220 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02288 0.02480 Eigenvalues --- 0.02508 0.02520 0.02907 0.03908 0.04569 Eigenvalues --- 0.04857 0.04943 0.05529 0.05600 0.05639 Eigenvalues --- 0.05673 0.05877 0.06281 0.06503 0.06940 Eigenvalues --- 0.07362 0.08172 0.09006 0.09388 0.12366 Eigenvalues --- 0.14402 0.14713 0.15058 0.15795 0.15983 Eigenvalues --- 0.15999 0.16001 0.16005 0.16009 0.16016 Eigenvalues --- 0.16057 0.16070 0.16194 0.16605 0.16920 Eigenvalues --- 0.17795 0.18611 0.20079 0.21522 0.21993 Eigenvalues --- 0.22598 0.22798 0.23331 0.23817 0.23953 Eigenvalues --- 0.24250 0.24422 0.24758 0.24887 0.24972 Eigenvalues --- 0.25066 0.25685 0.25936 0.26564 0.27358 Eigenvalues --- 0.28257 0.29295 0.29312 0.30387 0.31437 Eigenvalues --- 0.31993 0.33056 0.33981 0.34450 0.34471 Eigenvalues --- 0.34529 0.34574 0.34790 0.35166 0.35314 Eigenvalues --- 0.35411 0.35422 0.35478 0.35520 0.35574 Eigenvalues --- 0.35629 0.35702 0.35890 0.36037 0.36507 Eigenvalues --- 0.36877 0.41238 0.41975 0.42536 0.42815 Eigenvalues --- 0.43037 0.43917 0.45243 0.45851 0.46416 Eigenvalues --- 0.46679 0.47136 0.47450 0.47651 0.47904 Eigenvalues --- 0.48903 0.49646 0.49979 0.50961 0.52239 Eigenvalues --- 0.53198 0.54438 0.56592 0.57115 0.61542 Eigenvalues --- 0.63641 0.65891 1.26665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-4.23302864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.43177833D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 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-0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000365 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-1.875053D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701435 2.561188 2 9 0 -3.564263 -1.136265 1.728161 3 9 0 -6.998739 -1.092905 -1.443898 4 8 0 -0.864811 0.296718 -1.249755 5 7 0 -2.135857 2.031928 0.742649 6 7 0 1.551013 -1.019921 0.226962 7 7 0 -1.833829 2.740125 -0.365745 8 7 0 -3.515633 3.729809 0.759717 9 7 0 8.659638 0.911028 -1.678080 10 6 0 -1.554958 -0.206894 -0.135099 11 6 0 -0.884072 -1.560090 0.255047 12 6 0 -1.434233 0.798755 1.032632 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801554 -2.504416 -0.945369 15 6 0 0.479737 -1.381725 0.865178 16 6 0 -3.962327 -0.899053 0.459812 17 6 0 -3.507837 -0.232073 -1.769783 18 6 0 2.650975 -0.965575 1.052783 19 6 0 -5.296984 -1.122444 0.166639 20 6 0 -4.838932 -0.442366 -2.115206 21 6 0 -3.140092 2.632448 1.397402 22 6 0 2.402167 -1.304328 2.359820 23 6 0 -5.712423 -0.884542 -1.134617 24 6 0 3.947826 -0.566672 0.488039 25 6 0 -2.691134 3.746053 -0.312374 26 6 0 5.110767 -0.517958 1.271242 27 6 0 4.033786 -0.223731 -0.869021 28 6 0 6.322875 -0.138972 0.720183 29 6 0 5.241034 0.156772 -1.431903 30 6 0 6.395008 0.201354 -0.638379 31 6 0 7.643399 0.592591 -1.211559 32 1 0 -1.525332 -2.012136 1.017948 33 1 0 -0.377082 1.029825 1.186984 34 1 0 -1.850442 0.392210 1.954302 35 1 0 -0.146626 -2.086757 -1.711474 36 1 0 -1.792544 -2.664984 -1.377563 37 1 0 -0.401314 -3.472362 -0.632980 38 1 0 -1.066609 1.250577 -1.305583 39 1 0 -2.801706 0.105699 -2.519917 40 1 0 -5.984017 -1.469495 0.929124 41 1 0 -5.197475 -0.269623 -3.123634 42 1 0 -3.552765 2.246338 2.319153 43 1 0 3.084786 -1.344109 3.196593 44 1 0 -2.712536 4.514136 -1.073401 45 1 0 5.075976 -0.779150 2.323652 46 1 0 3.135621 -0.260071 -1.474991 47 1 0 7.215960 -0.105169 1.334867 48 1 0 5.296480 0.420248 -2.482800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596254 4.267138 6.292362 0.000000 5 N 5.057360 3.612344 6.180064 2.931924 0.000000 6 N 2.560017 5.332278 8.711795 3.122569 4.813805 7 N 5.913867 4.733418 6.521567 2.773212 1.349556 8 N 7.137556 4.961746 6.344014 4.780266 2.187893 9 N 9.346056 12.853701 15.787823 9.553845 11.120208 10 C 3.849591 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390092 3.835011 12 C 3.655278 2.960589 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906505 14 C 3.917907 4.080706 6.375422 2.818334 5.020775 15 C 1.747011 4.142333 7.832168 3.016276 4.302251 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249070 3.613359 3.610212 2.745111 3.649704 18 C 2.535368 6.254155 9.968281 4.388144 5.656409 19 C 6.530140 2.332566 2.343219 4.864601 4.502729 20 C 7.395750 4.108254 2.353428 4.133871 4.647158 21 C 5.939247 3.806905 6.069630 4.199997 1.340827 22 C 1.710503 6.002127 10.143472 5.124990 5.859992 23 C 7.489816 3.587959 1.339283 4.990789 4.982143 24 C 3.975889 7.635039 11.128190 5.189108 6.620328 25 C 7.055369 5.363131 6.576574 4.013982 2.087973 26 C 4.698444 8.709031 12.423474 6.536563 7.700317 27 C 4.972832 8.081363 11.081631 4.940857 6.763872 28 C 6.072932 9.988299 13.529916 7.465474 8.732894 29 C 6.289788 9.444110 12.303410 6.110164 7.916021 30 C 6.761423 10.323605 13.480224 7.286140 8.833679 31 C 8.185746 11.715058 14.740661 8.513438 10.075934 32 H 2.767332 2.329977 6.071562 3.302964 4.099144 33 H 3.258826 3.891393 7.434640 2.590950 2.072422 34 H 3.393705 2.307500 6.344942 3.353590 2.058698 35 H 4.382828 4.941131 6.928982 2.531784 5.190695 36 H 4.786431 3.888636 5.438778 3.106236 5.164701 37 H 3.829604 4.586565 7.060129 3.847234 5.932807 38 H 5.193135 4.597705 6.379750 0.976568 2.439068 39 H 6.457744 4.491118 4.495504 2.324084 3.846823 40 H 6.933462 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754382 5.442314 42 H 5.844886 3.433862 6.098019 4.874753 2.130485 43 H 2.445343 6.812440 11.102916 6.169411 6.683904 44 H 7.989811 6.364057 7.067369 4.607797 3.129209 45 H 4.428956 8.668095 12.652732 7.015673 7.900143 46 H 4.904738 7.477724 10.168571 4.045269 6.161141 47 H 6.771442 10.836561 14.517398 8.493565 9.611159 48 H 7.113937 9.933161 12.431467 6.284677 8.260790 6 7 8 9 10 6 N 0.000000 7 N 5.093761 0.000000 8 N 6.965246 2.252688 0.000000 9 N 7.608567 10.732225 12.732855 0.000000 10 C 3.230968 2.969156 4.488048 10.390789 0.000000 11 C 2.494436 4.447389 5.929826 10.046183 1.559949 12 C 3.587252 2.425707 3.605244 10.452119 1.545800 13 C 4.669457 3.409325 4.386221 11.829841 1.533406 14 C 3.018718 5.376501 7.009929 10.085449 2.550051 15 C 1.298405 4.884404 6.488596 8.867674 2.553579 16 C 5.519578 4.296006 4.660026 12.929074 2.574573 17 C 5.495421 3.688846 4.700525 12.221396 2.546873 18 C 1.376535 5.988146 7.756260 6.861725 4.435823 19 C 6.849030 5.215008 5.202817 14.224109 3.864199 20 C 6.830133 4.713757 5.236730 13.573288 3.841973 21 C 6.059389 2.196954 1.323584 12.314848 3.594868 22 C 2.313965 6.459874 7.932416 7.769709 4.804979 23 C 7.391193 5.364035 5.450378 14.493983 4.329291 24 C 2.453224 6.715012 8.616077 5.392294 5.549628 25 C 6.403218 1.322767 1.352568 11.778902 4.116809 26 C 3.743573 7.843611 9.629120 4.830630 6.819563 27 C 2.828296 6.592922 8.676231 4.831228 5.636752 28 C 4.877499 8.717812 10.571909 3.509220 7.924416 29 C 4.213395 7.606845 9.708192 3.509466 6.928164 30 C 5.069972 8.615883 10.612515 2.590977 7.976334 31 C 6.464263 9.754237 11.758063 1.162663 9.295575 32 H 3.327769 4.959210 6.082591 10.933758 2.142264 33 H 2.973323 2.730972 4.162088 9.480770 2.159807 34 H 4.067888 3.300848 3.916562 11.132167 2.193589 35 H 2.788845 5.287384 7.161664 9.302586 2.828823 36 H 4.057106 5.499153 6.959193 11.051076 2.764484 37 H 3.250470 6.381106 7.969307 10.119644 3.498866 38 H 3.788905 1.921113 4.050897 9.739298 1.932030 39 H 5.268636 3.538000 4.939622 11.520401 2.709143 40 H 7.581017 6.051582 5.757983 15.063234 4.726869 41 H 7.571759 5.289485 5.822754 13.982243 4.712028 42 H 6.410480 3.226026 2.152651 12.919121 4.004114 43 H 3.358015 7.318742 8.674591 7.741256 5.824144 44 H 7.105953 2.102384 2.149524 11.944637 4.950608 45 H 4.108460 8.207530 9.828140 5.631447 7.095225 46 H 2.446426 5.909910 8.071694 5.650440 4.878491 47 H 5.844300 9.637762 11.410738 3.492092 8.893826 48 H 4.842047 7.791345 9.955925 3.492745 7.269608 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066623 0.000000 15 C 1.504675 2.906168 3.870944 2.486006 0.000000 16 C 3.155084 3.098698 1.395176 3.813424 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449965 5.905583 4.275582 2.218705 19 C 4.435442 4.400203 2.450311 4.832731 5.824576 20 C 4.744295 4.800129 2.441084 4.681986 6.168738 21 C 4.896119 2.530898 3.609358 6.111032 5.431391 22 C 3.910863 4.571909 6.187061 4.756924 2.436326 23 C 5.069567 5.082653 2.795979 5.174595 6.526041 24 C 4.938462 5.579206 7.045043 5.325986 3.582484 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169018 6.680396 8.326426 6.619284 4.728363 27 C 5.218688 5.878860 7.078293 5.346762 4.120638 28 C 7.360435 7.819826 9.434183 7.689400 5.975593 29 C 6.581059 7.144597 8.348148 6.620537 5.505770 30 C 7.542274 8.027838 9.448877 7.694540 6.305335 31 C 8.916430 9.353197 10.749395 8.998864 7.715492 32 H 1.094339 2.812405 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579393 34 H 2.762755 1.089947 2.829974 4.230686 3.124543 35 H 2.165274 4.185000 3.537887 1.091003 2.743818 36 H 2.170606 4.234963 2.692079 1.092994 3.440916 37 H 2.162968 4.699321 4.008183 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781532 3.745985 39 H 3.761994 3.869226 2.130359 3.645889 4.943599 40 H 5.145097 5.084899 3.426300 5.607379 6.464666 41 H 5.629053 5.707711 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919251 6.387169 5.615866 43 H 4.944812 5.449415 7.188719 5.797051 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821974 8.582139 6.943227 4.859594 46 H 4.565196 5.319103 6.248862 4.562777 3.713249 47 H 8.300200 8.702544 10.410474 8.673892 6.872183 48 H 7.043917 7.602896 8.608973 6.935660 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814387 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745217 4.286231 6.826492 4.501797 4.967792 22 C 6.654402 7.289136 1.372955 8.007500 8.555838 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917184 7.797219 1.469654 9.267076 9.165122 25 C 4.877419 4.314688 7.252670 5.542758 5.040446 26 C 9.117274 9.143845 2.509713 10.483645 10.510483 27 C 8.133859 7.595229 2.481094 9.430988 8.962471 28 C 10.316534 10.141572 3.778457 11.674533 11.520304 29 C 9.454904 8.764023 3.760549 10.735061 10.120849 30 C 10.473361 9.976686 4.270776 11.794200 11.348868 31 C 11.819956 11.195613 5.699072 13.126091 12.557719 32 H 2.736679 3.856215 4.305583 3.967573 4.822943 33 H 4.135617 4.487369 3.628878 5.466150 5.742814 34 H 2.891525 4.123772 4.787387 4.167561 5.117469 35 H 4.548043 3.839400 4.089589 5.566273 4.988462 36 H 3.347001 3.002519 5.342232 4.128569 3.842477 37 H 4.527353 4.630581 4.294444 5.488997 5.574076 38 H 4.015310 2.893670 4.928859 5.068997 4.213308 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650567 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676734 4.781625 7.099751 4.361686 5.342930 43 H 7.572967 8.328516 2.219776 8.915370 9.581944 44 H 5.763275 4.862504 7.957081 6.323614 5.493071 45 H 9.229257 9.525615 2.744174 10.600417 10.868408 46 H 7.384621 6.650054 2.668756 8.634087 8.002288 47 H 11.240555 11.164890 4.653918 12.608464 12.543410 48 H 9.804337 8.857195 4.628125 11.028186 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039566 8.844992 0.000000 24 C 7.829425 2.537077 9.800738 0.000000 25 C 2.089262 7.654325 5.589873 7.957139 0.000000 26 C 8.832760 3.023225 11.093421 1.402929 9.031018 27 C 8.047295 3.775617 9.772195 1.402359 7.829022 28 C 9.883680 4.406633 12.200186 2.424391 9.869749 29 C 9.185707 4.956929 11.006859 2.425270 8.778130 30 C 10.048520 5.215271 12.166154 2.801317 9.758542 31 C 11.280575 6.619936 13.437478 4.229631 10.842298 32 H 4.931896 4.210328 4.841150 5.685563 6.023753 33 H 3.201078 3.814189 6.125397 4.662849 3.870505 34 H 2.644239 4.596452 5.107485 6.057169 4.134350 35 H 6.395064 4.866619 5.723302 4.890098 6.515649 36 H 6.130180 5.780573 4.312128 6.390246 6.560754 37 H 6.992286 4.638614 5.929277 5.349275 7.579682 38 H 3.676279 5.656424 5.115814 5.627081 3.138940 39 H 4.673795 7.271885 3.372226 7.419978 4.258832 40 H 5.013295 8.508951 2.162165 9.982542 6.291767 41 H 5.752792 9.428332 2.144642 9.837121 5.505504 42 H 1.081205 6.933260 5.137612 8.217352 3.149046 43 H 7.602578 1.080620 9.816387 2.947119 8.460724 44 H 3.135031 8.473589 6.176471 8.521334 1.081467 45 H 8.944311 2.725137 11.329619 2.165027 9.367715 46 H 7.483441 4.041560 8.876582 2.146432 7.166016 47 H 10.711969 5.065680 13.185176 3.407462 10.756200 48 H 9.545970 5.899337 11.167633 3.408630 8.920410 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074141 7.515959 8.388965 33 H 5.702562 5.025367 6.817141 6.259714 7.062543 34 H 7.053610 6.555507 8.283014 7.861988 8.645569 35 H 6.244831 4.653647 7.180617 5.842813 7.012842 36 H 7.699454 6.337543 8.754501 7.578686 8.706222 37 H 6.537401 5.502675 7.626090 6.756108 7.725685 38 H 6.922985 5.327119 7.787108 6.403025 7.564506 39 H 8.795969 7.039739 9.685870 8.116160 9.387698 40 H 11.140767 10.253859 12.380368 11.585377 12.589243 41 H 11.208767 9.502713 12.145388 10.583300 11.865242 42 H 9.154028 8.591941 10.284681 9.786092 10.577672 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592882 8.246333 10.320223 9.076035 10.086461 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382857 3.255852 0.000000 34 H 10.009788 2.600641 1.779359 0.000000 35 H 8.253079 3.058782 4.262306 4.741960 0.000000 36 H 9.983806 2.497216 4.715087 4.522291 1.776201 37 H 9.031944 2.474114 4.856186 4.871233 1.774238 38 H 8.735332 4.031689 2.595587 3.460930 3.485529 39 H 10.537983 4.316347 4.524813 4.583190 3.536932 40 H 13.947802 4.492463 6.144168 4.647943 6.436529 41 H 13.011052 5.802904 6.595922 6.117686 5.550427 42 H 11.855585 4.892670 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653882 5.377226 5.923063 44 H 11.074429 6.955244 4.764883 5.186565 7.110753 45 H 4.579416 6.841226 5.856641 7.034470 6.728124 46 H 4.595268 5.568569 4.592279 6.086571 3.763755 47 H 2.674670 8.952494 7.678826 9.101139 8.210637 48 H 2.674656 8.044181 6.784409 8.412322 6.042137 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982936 4.816759 0.000000 39 H 3.162287 4.703715 2.407471 0.000000 40 H 4.931373 6.133369 6.047611 4.950174 0.000000 41 H 4.514429 6.282042 4.762391 2.499009 4.299208 42 H 6.394151 7.165909 4.506797 5.344439 4.653018 43 H 6.815861 5.598927 6.651020 8.332540 9.348813 44 H 7.244215 8.325855 3.662485 4.640547 7.107498 45 H 8.026951 6.782018 7.417714 9.289833 11.168917 46 H 5.484516 4.851568 4.468724 6.039662 9.508432 47 H 9.750030 8.557644 8.798351 10.735803 13.276498 48 H 7.809895 7.144166 6.524124 8.104377 11.935743 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473568 7.597255 0.000000 44 H 5.767384 4.166331 9.282285 0.000000 45 H 11.639430 9.143782 2.246340 10.010982 0.000000 46 H 8.494622 8.087776 4.795980 7.560111 4.296988 47 H 13.190854 11.066338 4.697616 11.212171 2.451832 48 H 10.536113 10.232423 6.345081 9.104431 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977101069 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000528 -0.000002889 -0.000001854 2 9 0.000000367 -0.000002218 -0.000000663 3 9 -0.000000062 0.000001177 -0.000000178 4 8 -0.000000151 0.000001325 0.000000598 5 7 -0.000000059 -0.000001038 0.000002664 6 7 0.000000173 -0.000000113 -0.000001351 7 7 -0.000000227 0.000000336 0.000003502 8 7 -0.000000249 -0.000001117 0.000004906 9 7 -0.000000272 0.000002436 -0.000000047 10 6 -0.000000047 0.000000185 0.000000034 11 6 0.000000193 -0.000000473 -0.000001594 12 6 0.000000096 -0.000001332 0.000001199 13 6 0.000000019 0.000000270 0.000000102 14 6 0.000000024 0.000001028 -0.000002666 15 6 0.000000106 -0.000000984 -0.000001509 16 6 0.000000076 -0.000000792 -0.000000474 17 6 -0.000000289 0.000001800 0.000000257 18 6 0.000000250 -0.000001143 -0.000001272 19 6 0.000000103 -0.000000570 -0.000000465 20 6 -0.000000211 0.000002089 0.000000259 21 6 -0.000000024 -0.000001736 0.000003475 22 6 0.000000386 -0.000002459 -0.000001726 23 6 -0.000000194 0.000000843 -0.000000084 24 6 0.000000056 -0.000000317 -0.000001079 25 6 -0.000000214 0.000000072 0.000004742 26 6 0.000000220 -0.000001122 -0.000001116 27 6 -0.000000139 0.000001218 -0.000000633 28 6 0.000000124 -0.000000415 -0.000000864 29 6 -0.000000247 0.000001959 -0.000000494 30 6 -0.000000111 0.000001112 -0.000000508 31 6 -0.000000167 0.000001917 -0.000000259 32 1 0.000000264 -0.000001262 -0.000001973 33 1 0.000000110 -0.000001436 0.000001330 34 1 0.000000230 -0.000002383 0.000000796 35 1 -0.000000106 0.000001911 -0.000002247 36 1 -0.000000015 0.000001432 -0.000002691 37 1 0.000000140 0.000000658 -0.000003791 38 1 -0.000000273 0.000001389 0.000001744 39 1 -0.000000363 0.000002680 0.000000612 40 1 0.000000219 -0.000001484 -0.000000770 41 1 -0.000000412 0.000003199 0.000000499 42 1 0.000000166 -0.000002931 0.000003147 43 1 0.000000462 -0.000003475 -0.000001895 44 1 -0.000000452 0.000001031 0.000005633 45 1 0.000000350 -0.000002321 -0.000001515 46 1 -0.000000198 0.000001860 -0.000000644 47 1 0.000000181 -0.000001063 -0.000000996 48 1 -0.000000360 0.000003147 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000041 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 22 23 24 25 26 27 28 29 30 31 32 33 34 45 DE= 2.73D-12 DEPred=-1.88D-11 R=-1.46D-01 Trust test=-1.46D-01 RLast= 1.45D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00185 0.00286 0.00317 0.00479 Eigenvalues --- 0.00554 0.00993 0.01246 0.01439 0.01501 Eigenvalues --- 0.01806 0.01919 0.01946 0.02061 0.02072 Eigenvalues --- 0.02121 0.02139 0.02156 0.02171 0.02182 Eigenvalues --- 0.02202 0.02205 0.02214 0.02222 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02288 0.02480 Eigenvalues --- 0.02520 0.02520 0.02925 0.03895 0.04566 Eigenvalues --- 0.04871 0.04949 0.05538 0.05601 0.05657 Eigenvalues --- 0.05673 0.05884 0.06285 0.06495 0.06982 Eigenvalues --- 0.07375 0.08167 0.08989 0.09398 0.12392 Eigenvalues --- 0.14384 0.14706 0.15086 0.15786 0.15982 Eigenvalues --- 0.15998 0.16001 0.16005 0.16009 0.16017 Eigenvalues --- 0.16059 0.16074 0.16195 0.16625 0.16921 Eigenvalues --- 0.17763 0.18659 0.20150 0.21580 0.21984 Eigenvalues --- 0.22622 0.22811 0.23324 0.23770 0.23979 Eigenvalues --- 0.24271 0.24446 0.24766 0.24899 0.24972 Eigenvalues --- 0.25070 0.25713 0.25942 0.26568 0.27367 Eigenvalues --- 0.28342 0.29307 0.29647 0.30402 0.31350 Eigenvalues --- 0.31988 0.33048 0.33986 0.34451 0.34473 Eigenvalues --- 0.34530 0.34572 0.34792 0.35177 0.35320 Eigenvalues --- 0.35411 0.35424 0.35478 0.35519 0.35575 Eigenvalues --- 0.35630 0.35712 0.35892 0.36058 0.36505 Eigenvalues --- 0.36905 0.41262 0.41989 0.42559 0.42834 Eigenvalues --- 0.43046 0.43962 0.45296 0.45834 0.46394 Eigenvalues --- 0.46660 0.47171 0.47409 0.47659 0.47901 Eigenvalues --- 0.48917 0.49643 0.49996 0.50921 0.52206 Eigenvalues --- 0.53238 0.54420 0.56595 0.57122 0.61538 Eigenvalues --- 0.63570 0.65932 1.26630 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.93775615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26433 0.73567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 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0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10623 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 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-3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.068589D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701409 2.561187 2 9 0 -3.564265 -1.136285 1.728151 3 9 0 -6.998733 -1.092912 -1.443917 4 8 0 -0.864812 0.296741 -1.249743 5 7 0 -2.135875 2.031926 0.742670 6 7 0 1.551018 -1.019915 0.226957 7 7 0 -1.833847 2.740135 -0.365715 8 7 0 -3.515662 3.729798 0.759748 9 7 0 8.659658 0.910971 -1.678093 10 6 0 -1.554960 -0.206885 -0.135094 11 6 0 -0.884068 -1.560081 0.255042 12 6 0 -1.434245 0.798755 1.032645 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801546 -2.504398 -0.945381 15 6 0 0.479740 -1.381713 0.865174 16 6 0 -3.962327 -0.899063 0.459803 17 6 0 -3.507834 -0.232058 -1.769784 18 6 0 2.650978 -0.965563 1.052779 19 6 0 -5.296981 -1.122458 0.166624 20 6 0 -4.838928 -0.442355 -2.115213 21 6 0 -3.140117 2.632434 1.397425 22 6 0 2.402168 -1.304304 2.359819 23 6 0 -5.712419 -0.884546 -1.134630 24 6 0 3.947832 -0.566671 0.488034 25 6 0 -2.691159 3.746058 -0.312339 26 6 0 5.110761 -0.517904 1.271251 27 6 0 4.033806 -0.223793 -0.869042 28 6 0 6.322873 -0.138934 0.720189 29 6 0 5.241058 0.156695 -1.431925 30 6 0 6.395021 0.201326 -0.638389 31 6 0 7.643416 0.592548 -1.211571 32 1 0 -1.525326 -2.012135 1.017940 33 1 0 -0.377096 1.029830 1.187003 34 1 0 -1.850455 0.392199 1.954311 35 1 0 -0.146620 -2.086730 -1.711484 36 1 0 -1.792536 -2.664967 -1.377576 37 1 0 -0.401301 -3.472344 -0.632999 38 1 0 -1.066615 1.250599 -1.305563 39 1 0 -2.801703 0.105725 -2.519913 40 1 0 -5.984015 -1.469520 0.929104 41 1 0 -5.197469 -0.269603 -3.123640 42 1 0 -3.552792 2.246312 2.319170 43 1 0 3.084785 -1.344082 3.196593 44 1 0 -2.712562 4.514147 -1.073358 45 1 0 5.075958 -0.779042 2.323674 46 1 0 3.135651 -0.260172 -1.475022 47 1 0 7.215949 -0.105091 1.334884 48 1 0 5.296516 0.420120 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057341 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711796 3.122572 4.813821 7 N 5.913847 4.733419 6.521566 2.773213 1.349556 8 N 7.137537 4.961746 6.344009 4.780266 2.187893 9 N 9.346056 12.853718 15.787831 9.553862 11.120260 10 C 3.849582 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390091 3.835012 12 C 3.655261 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917916 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656418 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647156 21 C 5.939229 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124982 5.859986 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128192 5.189113 6.620350 25 C 7.055349 5.363132 6.576572 4.013983 2.087973 26 C 4.698443 8.709032 12.423471 6.536553 7.700310 27 C 4.972833 8.081382 11.081641 4.940885 6.763937 28 C 6.072931 9.988303 13.529916 7.465471 8.732901 29 C 6.289789 9.444130 12.303421 6.110192 7.916091 30 C 6.761423 10.323618 13.480229 7.286153 8.833720 31 C 8.185746 11.715073 14.740668 8.513454 10.075981 32 H 2.767333 2.329976 6.071565 3.302964 4.099143 33 H 3.258805 3.891393 7.434639 2.590949 2.072422 34 H 3.393691 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941126 6.928976 2.531785 5.190697 36 H 4.786438 3.888629 5.438773 3.106241 5.164701 37 H 3.829619 4.586561 7.060127 3.847235 5.932807 38 H 5.193119 4.597705 6.379751 0.976568 2.439068 39 H 6.457738 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754382 5.442311 42 H 5.844870 3.433860 6.098013 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169402 6.683895 44 H 7.989791 6.364058 7.067368 4.607799 3.129209 45 H 4.428954 8.668086 12.652724 7.015651 7.900104 46 H 4.904740 7.477751 10.168587 4.045318 6.161238 47 H 6.771441 10.836561 14.517394 8.493554 9.611149 48 H 7.113938 9.933188 12.431483 6.284719 8.260886 6 7 8 9 10 6 N 0.000000 7 N 5.093775 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608568 10.732279 12.732921 0.000000 10 C 3.230975 2.969157 4.488047 10.390807 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587268 2.425707 3.605244 10.452157 1.545800 13 C 4.669461 3.409325 4.386219 11.829856 1.533406 14 C 3.018712 5.376503 7.009928 10.085435 2.550051 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519582 4.296007 4.660025 12.929088 2.574573 17 C 5.495423 3.688845 4.700521 12.221407 2.546873 18 C 1.376535 5.988153 7.756271 6.861725 4.435826 19 C 6.849033 5.215008 5.202815 14.224120 3.864199 20 C 6.830134 4.713756 5.236725 13.573297 3.841973 21 C 6.059406 2.196954 1.323584 12.314907 3.594867 22 C 2.313965 6.459864 7.932410 7.769708 4.804975 23 C 7.391194 5.364034 5.450374 14.493993 4.329291 24 C 2.453225 6.715033 8.616102 5.392294 5.549636 25 C 6.403234 1.322767 1.352568 11.778966 4.116809 26 C 3.743573 7.843600 9.629112 4.830630 6.819559 27 C 2.828296 6.592993 8.676307 4.831228 5.636779 28 C 4.877500 8.717815 10.571917 3.509220 7.924417 29 C 4.213395 7.606921 9.708278 3.509466 6.928191 30 C 5.069972 8.615925 10.612566 2.590977 7.976349 31 C 6.464264 9.754287 11.758124 1.162663 9.295591 32 H 3.327769 4.959210 6.082589 10.933757 2.142264 33 H 2.973343 2.730971 4.162088 9.480814 2.159808 34 H 4.067903 3.300848 3.916562 11.132204 2.193589 35 H 2.788839 5.287386 7.161664 9.302573 2.828823 36 H 4.057101 5.499155 6.959191 11.051063 2.764484 37 H 3.250459 6.381107 7.969306 10.119618 3.498866 38 H 3.788912 1.921114 4.050898 9.739328 1.932030 39 H 5.268638 3.537999 4.939618 11.520412 2.709143 40 H 7.581020 6.051583 5.757982 15.063246 4.726869 41 H 7.571759 5.289483 5.822748 13.982250 4.712028 42 H 6.410497 3.226026 2.152651 12.919179 4.004113 43 H 3.358015 7.318730 8.674582 7.741256 5.824139 44 H 7.105968 2.102384 2.149524 11.944705 4.950609 45 H 4.108460 8.207486 9.828094 5.631447 7.095208 46 H 2.446426 5.910018 8.071804 5.650440 4.878532 47 H 5.844301 9.637747 11.410725 3.492092 8.893821 48 H 4.842047 7.791453 9.956043 3.492745 7.269645 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449974 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571904 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938462 5.579224 7.045048 5.325980 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680392 8.326423 6.619290 4.728363 27 C 5.218689 5.878912 7.078312 5.346739 4.120639 28 C 7.360435 7.819832 9.434183 7.689401 5.975594 29 C 6.581060 7.144650 8.348168 6.620515 5.505771 30 C 7.542275 8.027869 9.448888 7.694529 6.305336 31 C 8.916431 9.353233 10.749408 8.998851 7.715493 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084899 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615869 43 H 4.944812 5.449408 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979246 45 H 6.356977 6.821945 8.582126 6.943243 4.859594 46 H 4.565197 5.319179 6.248892 4.562739 3.713251 47 H 8.300201 8.702537 10.410469 8.673899 6.872184 48 H 7.043918 7.602967 8.609002 6.935627 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826503 4.501794 4.967787 22 C 6.654402 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797222 1.469654 9.267081 9.165124 25 C 4.877419 4.314685 7.252678 5.542757 5.040443 26 C 9.117272 9.143839 2.509713 10.483644 10.510478 27 C 8.133877 7.595245 2.481094 9.431002 8.962484 28 C 10.316536 10.141570 3.778457 11.674535 11.520302 29 C 9.454922 8.764040 3.760549 10.735077 10.120863 30 C 10.473373 9.976694 4.270777 11.794209 11.348874 31 C 11.819969 11.195623 5.699072 13.126102 12.557727 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628890 5.466149 5.742813 34 H 2.891524 4.123771 4.787398 4.167560 5.117467 35 H 4.548038 3.839396 4.089587 5.566267 4.988458 36 H 3.346994 3.002520 5.342230 4.128562 3.842476 37 H 4.527349 4.630581 4.294439 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676731 4.781620 7.099764 4.361681 5.342923 43 H 7.572968 8.328513 2.219776 8.915371 9.581942 44 H 5.763275 4.862502 7.957088 6.323614 5.493069 45 H 9.229247 9.525601 2.744174 10.600409 10.868396 46 H 7.384647 6.650080 2.668756 8.634108 8.002308 47 H 11.240552 11.164883 4.653918 12.608462 12.543404 48 H 9.804362 8.857221 4.628126 11.028207 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829450 2.537077 9.800741 0.000000 25 C 2.089262 7.654316 5.589871 7.957162 0.000000 26 C 8.832754 3.023224 11.093418 1.402929 9.031007 27 C 8.047365 3.775618 9.772207 1.402359 7.829099 28 C 9.883689 4.406632 12.200186 2.424391 9.869754 29 C 9.185783 4.956929 11.006872 2.425270 8.778215 30 C 10.048566 5.215271 12.166161 2.801318 9.758591 31 C 11.280629 6.619936 13.437487 4.229632 10.842356 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814182 6.125397 4.662872 3.870505 34 H 2.644239 4.596451 5.107484 6.057188 4.134350 35 H 6.395064 4.866623 5.723296 4.890092 6.515650 36 H 6.130177 5.780576 4.312123 6.390240 6.560754 37 H 6.992285 4.638620 5.929275 5.349263 7.579683 38 H 3.676279 5.656413 5.115814 5.627090 3.138941 39 H 4.673791 7.271880 3.372226 7.419979 4.258829 40 H 5.013293 8.508954 2.162165 9.982548 6.291767 41 H 5.752786 9.428330 2.144642 9.837122 5.505501 42 H 1.081205 6.933258 5.137606 8.217377 3.149046 43 H 7.602571 1.080620 9.816387 2.947119 8.460712 44 H 3.135031 8.473579 6.176470 8.521356 1.081467 45 H 8.944271 2.725135 11.329610 2.165027 9.367667 46 H 7.483541 4.041561 8.876601 2.146432 7.166130 47 H 10.711959 5.065678 13.185172 3.407463 10.756183 48 H 9.546074 5.899337 11.167652 3.408630 8.920530 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515957 8.388965 33 H 5.702557 5.025430 6.817148 6.259777 7.062581 34 H 7.053609 6.555554 8.283022 7.862036 8.645600 35 H 6.244837 4.653623 7.180619 5.842790 7.012832 36 H 7.699459 6.337523 8.754503 7.578666 8.706212 37 H 6.537409 5.502634 7.626091 6.756066 7.725664 38 H 6.922973 5.327164 7.787105 6.403072 7.564529 39 H 8.795961 7.039755 9.685867 8.116177 9.387706 40 H 11.140767 10.253872 12.380371 11.585392 12.589253 41 H 11.208761 9.502723 12.145384 10.583311 11.865246 42 H 9.154026 8.592007 10.284692 9.786165 10.577717 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592869 8.246412 10.320226 9.076125 10.086511 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382898 3.255850 0.000000 34 H 10.009822 2.600638 1.779359 0.000000 35 H 8.253067 3.058782 4.262310 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522288 1.776201 37 H 9.031920 2.474114 4.856188 4.871233 1.774238 38 H 8.735359 4.031689 2.595586 3.460930 3.485531 39 H 10.537992 4.316350 4.524812 4.583189 3.536931 40 H 13.947813 4.492464 6.144168 4.647942 6.436522 41 H 13.011058 5.802908 6.595921 6.117685 5.550423 42 H 11.855637 4.892667 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653872 5.377224 5.923067 44 H 11.074490 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856606 7.034446 6.728140 46 H 4.595268 5.568567 4.592371 6.086638 3.763713 47 H 2.674670 8.952495 7.678818 9.101136 8.210645 48 H 2.674656 8.044178 6.784492 8.412385 6.042103 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703717 2.407471 0.000000 40 H 4.931365 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394146 7.165907 4.506797 5.344434 4.653014 43 H 6.815865 5.598934 6.651007 8.332534 9.348816 44 H 7.244217 8.325857 3.662487 4.640545 7.107498 45 H 8.026965 6.782047 7.417682 9.289817 11.168911 46 H 5.484483 4.851503 4.468800 6.039690 9.508451 47 H 9.750036 8.557655 8.798336 10.735794 13.276497 48 H 7.809866 7.144109 6.524193 8.104405 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473566 7.597251 0.000000 44 H 5.767381 4.166331 9.282272 0.000000 45 H 11.639418 9.143747 2.246336 10.010930 0.000000 46 H 8.494640 8.087869 4.795981 7.560228 4.296988 47 H 13.190847 11.066332 4.697614 11.212151 2.451832 48 H 10.536131 10.232520 6.345081 9.104560 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971238338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 339 241. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2875 1261. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 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 0.000000514 -0.000002910 -0.000001903 2 9 0.000000321 -0.000002220 -0.000000750 3 9 -0.000000130 0.000001163 -0.000000192 4 8 -0.000000170 0.000001378 0.000000564 5 7 0.000000028 -0.000001028 0.000002571 6 7 0.000000152 -0.000000127 -0.000001334 7 7 -0.000000302 0.000000263 0.000003579 8 7 -0.000000215 -0.000000996 0.000004768 9 7 -0.000000251 0.000002486 -0.000000053 10 6 -0.000000050 0.000000125 0.000000041 11 6 0.000000172 -0.000000435 -0.000001538 12 6 0.000000048 -0.000001251 0.000001216 13 6 -0.000000022 0.000000283 0.000000056 14 6 0.000000016 0.000001009 -0.000002643 15 6 0.000000133 -0.000000978 -0.000001489 16 6 0.000000135 -0.000000811 -0.000000350 17 6 -0.000000262 0.000001770 0.000000281 18 6 0.000000231 -0.000001107 -0.000001294 19 6 0.000000108 -0.000000563 -0.000000437 20 6 -0.000000240 0.000002080 0.000000251 21 6 0.000000052 -0.000001865 0.000003547 22 6 0.000000388 -0.000002494 -0.000001726 23 6 -0.000000104 0.000000888 -0.000000136 24 6 0.000000065 -0.000000326 -0.000001068 25 6 -0.000000240 0.000000095 0.000004759 26 6 0.000000235 -0.000001145 -0.000001127 27 6 -0.000000111 0.000001248 -0.000000679 28 6 0.000000141 -0.000000426 -0.000000919 29 6 -0.000000199 0.000001992 -0.000000461 30 6 -0.000000100 0.000001126 -0.000000527 31 6 -0.000000279 0.000001847 -0.000000206 32 1 0.000000262 -0.000001269 -0.000001990 33 1 0.000000100 -0.000001422 0.000001336 34 1 0.000000235 -0.000002386 0.000000817 35 1 -0.000000091 0.000001919 -0.000002266 36 1 -0.000000019 0.000001434 -0.000002691 37 1 0.000000139 0.000000667 -0.000003792 38 1 -0.000000272 0.000001366 0.000001707 39 1 -0.000000362 0.000002670 0.000000609 40 1 0.000000209 -0.000001479 -0.000000755 41 1 -0.000000405 0.000003193 0.000000507 42 1 0.000000144 -0.000002931 0.000003202 43 1 0.000000481 -0.000003471 -0.000001872 44 1 -0.000000451 0.000001015 0.000005637 45 1 0.000000361 -0.000002344 -0.000001503 46 1 -0.000000195 0.000001878 -0.000000632 47 1 0.000000173 -0.000001079 -0.000000990 48 1 -0.000000378 0.000003168 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000026 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 22 23 24 25 26 27 28 29 30 31 32 33 34 46 DE= -1.27D-11 DEPred=-2.07D-11 R= 6.16D-01 Trust test= 6.16D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00184 0.00282 0.00315 0.00478 Eigenvalues --- 0.00551 0.00993 0.01238 0.01438 0.01503 Eigenvalues --- 0.01806 0.01917 0.01935 0.02062 0.02071 Eigenvalues --- 0.02121 0.02139 0.02156 0.02171 0.02181 Eigenvalues --- 0.02200 0.02208 0.02214 0.02222 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02288 0.02479 Eigenvalues --- 0.02520 0.02525 0.02912 0.03906 0.04614 Eigenvalues --- 0.04854 0.04944 0.05521 0.05603 0.05631 Eigenvalues --- 0.05673 0.05876 0.06289 0.06515 0.06965 Eigenvalues --- 0.07362 0.08175 0.08999 0.09401 0.12361 Eigenvalues --- 0.14355 0.14704 0.15073 0.15778 0.15983 Eigenvalues --- 0.15999 0.16002 0.16006 0.16009 0.16017 Eigenvalues --- 0.16060 0.16070 0.16196 0.16636 0.16923 Eigenvalues --- 0.17780 0.18602 0.20072 0.21526 0.21992 Eigenvalues --- 0.22598 0.22805 0.23330 0.23801 0.23960 Eigenvalues --- 0.24261 0.24427 0.24763 0.24883 0.24973 Eigenvalues --- 0.25068 0.25696 0.25939 0.26561 0.27350 Eigenvalues --- 0.28312 0.29312 0.29455 0.30428 0.31333 Eigenvalues --- 0.31996 0.33033 0.34001 0.34450 0.34474 Eigenvalues --- 0.34530 0.34575 0.34791 0.35163 0.35307 Eigenvalues --- 0.35411 0.35425 0.35479 0.35521 0.35571 Eigenvalues --- 0.35626 0.35710 0.35895 0.36042 0.36533 Eigenvalues --- 0.36883 0.41286 0.41977 0.42508 0.42825 Eigenvalues --- 0.43053 0.43910 0.45255 0.45838 0.46387 Eigenvalues --- 0.46674 0.47165 0.47434 0.47656 0.47906 Eigenvalues --- 0.48899 0.49641 0.49937 0.51002 0.52152 Eigenvalues --- 0.53203 0.54445 0.56607 0.57140 0.61561 Eigenvalues --- 0.63592 0.65960 1.26689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.01739451D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55593 0.44407 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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-3.14143 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.681956D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701383 2.561197 2 9 0 -3.564268 -1.136291 1.728148 3 9 0 -6.998726 -1.092925 -1.443932 4 8 0 -0.864809 0.296748 -1.249734 5 7 0 -2.135886 2.031928 0.742673 6 7 0 1.551020 -1.019911 0.226961 7 7 0 -1.833852 2.740141 -0.365709 8 7 0 -3.515682 3.729794 0.759742 9 7 0 8.659662 0.910947 -1.678109 10 6 0 -1.554960 -0.206880 -0.135089 11 6 0 -0.884065 -1.560074 0.255050 12 6 0 -1.434254 0.798759 1.032652 13 6 0 -3.029954 -0.450573 -0.476176 14 6 0 -0.801542 -2.504393 -0.945372 15 6 0 0.479742 -1.381702 0.865181 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507829 -0.232057 -1.769786 18 6 0 2.650981 -0.965554 1.052783 19 6 0 -5.296979 -1.122468 0.166615 20 6 0 -4.838920 -0.442358 -2.115219 21 6 0 -3.140137 2.632431 1.397420 22 6 0 2.402170 -1.304282 2.359826 23 6 0 -5.712413 -0.884555 -1.134640 24 6 0 3.947836 -0.566670 0.488034 25 6 0 -2.691169 3.746059 -0.312338 26 6 0 5.110772 -0.517930 1.271242 27 6 0 4.033803 -0.223773 -0.869037 28 6 0 6.322883 -0.138965 0.720177 29 6 0 5.241055 0.156709 -1.431925 30 6 0 6.395025 0.201315 -0.638396 31 6 0 7.643420 0.592530 -1.211582 32 1 0 -1.525322 -2.012128 1.017949 33 1 0 -0.377106 1.029837 1.187015 34 1 0 -1.850467 0.392202 1.954315 35 1 0 -0.146617 -2.086725 -1.711475 36 1 0 -1.792531 -2.664966 -1.377566 37 1 0 -0.401294 -3.472338 -0.632987 38 1 0 -1.066613 1.250606 -1.305554 39 1 0 -2.801697 0.105731 -2.519911 40 1 0 -5.984014 -1.469535 0.929092 41 1 0 -5.197459 -0.269605 -3.123647 42 1 0 -3.552818 2.246305 2.319161 43 1 0 3.084787 -1.344052 3.196601 44 1 0 -2.712569 4.514149 -1.073357 45 1 0 5.075974 -0.779085 2.323661 46 1 0 3.135642 -0.260133 -1.475011 47 1 0 7.215965 -0.105143 1.334865 48 1 0 5.296508 0.420149 -2.482831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596235 4.267137 6.292364 0.000000 5 N 5.057334 3.612346 6.180061 2.931923 0.000000 6 N 2.560017 5.332286 8.711795 3.122571 4.813830 7 N 5.913837 4.733423 6.521570 2.773213 1.349556 8 N 7.137532 4.961749 6.344004 4.780264 2.187893 9 N 9.346056 12.853724 15.787826 9.553863 11.120281 10 C 3.849578 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377717 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917919 4.080694 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968282 4.388140 5.656427 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939226 3.806906 6.069618 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124976 5.859986 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128191 5.189111 6.620364 25 C 7.055340 5.363136 6.576573 4.013981 2.087973 26 C 4.698443 8.709043 12.423474 6.536557 7.700338 27 C 4.972832 8.081382 11.081634 4.940877 6.763938 28 C 6.072932 9.988314 13.529917 7.465475 8.732930 29 C 6.289789 9.444131 12.303413 6.110187 7.916097 30 C 6.761423 10.323625 13.480226 7.286153 8.833739 31 C 8.185746 11.715080 14.740664 8.513454 10.076002 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258794 3.891392 7.434638 2.590950 2.072422 34 H 3.393688 2.307500 6.344939 3.353590 2.058699 35 H 4.382839 4.941120 6.928969 2.531788 5.190698 36 H 4.786441 3.888618 5.438766 3.106246 5.164699 37 H 3.829625 4.586554 7.060123 3.847237 5.932807 38 H 5.193109 4.597706 6.379753 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324086 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844870 3.433859 6.098001 4.874749 2.130485 43 H 2.445343 6.812447 11.102920 6.169394 6.683893 44 H 7.989780 6.364063 7.067372 4.607798 3.129209 45 H 4.428955 8.668102 12.652731 7.015659 7.900142 46 H 4.904739 7.477745 10.168575 4.045303 6.161224 47 H 6.771441 10.836575 14.517399 8.493561 9.611186 48 H 7.113938 9.933186 12.431471 6.284710 8.260883 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965273 2.252688 0.000000 9 N 7.608567 10.732296 12.732950 0.000000 10 C 3.230978 2.969158 4.488046 10.390811 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587278 2.425707 3.605244 10.452175 1.545800 13 C 4.669462 3.409328 4.386216 11.829857 1.533406 14 C 3.018708 5.376505 7.009925 10.085427 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519584 4.296011 4.660024 12.929091 2.574573 17 C 5.495423 3.688847 4.700514 12.221404 2.546873 18 C 1.376535 5.988156 7.756281 6.861725 4.435828 19 C 6.849033 5.215013 5.202813 14.224121 3.864198 20 C 6.830133 4.713759 5.236717 13.573291 3.841973 21 C 6.059417 2.196954 1.323584 12.314936 3.594865 22 C 2.313965 6.459859 7.932412 7.769708 4.804974 23 C 7.391194 5.364038 5.450369 14.493989 4.329291 24 C 2.453224 6.715041 8.616119 5.392294 5.549639 25 C 6.403240 1.322767 1.352568 11.778988 4.116809 26 C 3.743573 7.843623 9.629148 4.830630 6.819568 27 C 2.828296 6.592988 8.676309 4.831228 5.636776 28 C 4.877499 8.717839 10.571954 3.509220 7.924425 29 C 4.213395 7.606921 9.708284 3.509466 6.928190 30 C 5.069972 8.615939 10.612590 2.590977 7.976353 31 C 6.464264 9.754302 11.758150 1.162663 9.295596 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973356 2.730970 4.162089 9.480836 2.159808 34 H 4.067915 3.300848 3.916563 11.132224 2.193589 35 H 2.788835 5.287389 7.161662 9.302565 2.828823 36 H 4.057098 5.499158 6.959187 11.051055 2.764484 37 H 3.250453 6.381109 7.969304 10.119605 3.498866 38 H 3.788912 1.921113 4.050895 9.739332 1.932029 39 H 5.268636 3.537998 4.939608 11.520406 2.709143 40 H 7.581021 6.051588 5.757982 15.063248 4.726869 41 H 7.571757 5.289485 5.822738 13.982242 4.712028 42 H 6.410510 3.226026 2.152651 12.919211 4.004110 43 H 3.358015 7.318721 8.674582 7.741256 5.824136 44 H 7.105973 2.102384 2.149524 11.944724 4.950609 45 H 4.108460 8.207518 9.828142 5.631447 7.095220 46 H 2.446426 5.909997 8.071787 5.650440 4.878523 47 H 5.844301 9.637778 11.410773 3.492092 8.893832 48 H 4.842047 7.791443 9.956039 3.492745 7.269640 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449983 5.905586 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526042 24 C 4.938461 5.579238 7.045050 5.325975 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680416 8.326429 6.619280 4.728363 27 C 5.218688 5.878915 7.078308 5.346739 4.120638 28 C 7.360435 7.819856 9.434189 7.689391 5.975593 29 C 6.581058 7.144657 8.348164 6.620512 5.505770 30 C 7.542273 8.027886 9.448889 7.694521 6.305335 31 C 8.916430 9.353250 10.749409 8.998843 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084898 3.426300 5.607366 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919241 6.387161 5.615874 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821976 8.582137 6.943230 4.859594 46 H 4.565195 5.319171 6.248881 4.562745 3.713250 47 H 8.300200 8.702566 10.410478 8.673886 6.872183 48 H 7.043916 7.602967 8.608994 6.935628 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286219 6.826516 4.501790 4.967779 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797221 1.469653 9.267083 9.165122 25 C 4.877422 4.314683 7.252684 5.542761 5.040441 26 C 9.117281 9.143842 2.509713 10.483651 10.510481 27 C 8.133874 7.595237 2.481094 9.430998 8.962476 28 C 10.316544 10.141572 3.778457 11.674541 11.520303 29 C 9.454920 8.764033 3.760549 10.735073 10.120854 30 C 10.473375 9.976691 4.270776 11.794210 11.348870 31 C 11.819971 11.195619 5.699072 13.126103 12.557722 32 H 2.736681 3.856223 4.305583 3.967576 4.822951 33 H 4.135616 4.487368 3.628900 5.466149 5.742813 34 H 2.891523 4.123769 4.787410 4.167558 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346986 3.002521 5.342227 4.128553 3.842474 37 H 4.527344 4.630582 4.294435 5.488987 5.574075 38 H 4.015311 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676724 4.781609 7.099780 4.361673 5.342911 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862502 7.957091 6.323619 5.493069 45 H 9.229260 9.525608 2.744174 10.600420 10.868402 46 H 7.384638 6.650067 2.668756 8.634099 8.002295 47 H 11.240563 11.164888 4.653918 12.608471 12.543407 48 H 9.804356 8.857209 4.628125 11.028200 10.178701 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829469 2.537077 9.800741 0.000000 25 C 2.089262 7.654313 5.589873 7.957173 0.000000 26 C 8.832790 3.023225 11.093422 1.402930 9.031035 27 C 8.047369 3.775617 9.772200 1.402359 7.829095 28 C 9.883726 4.406632 12.200189 2.424391 9.869784 29 C 9.185792 4.956929 11.006865 2.425270 8.778216 30 C 10.048591 5.215271 12.166159 2.801318 9.758608 31 C 11.280655 6.619936 13.437484 4.229632 10.842376 32 H 4.931891 4.210329 4.841156 5.685562 6.023751 33 H 3.201080 3.814181 6.125396 4.662889 3.870505 34 H 2.644240 4.596457 5.107482 6.057205 4.134350 35 H 6.395062 4.866624 5.723289 4.890087 6.515650 36 H 6.130171 5.780577 4.312117 6.390236 6.560755 37 H 6.992283 4.638622 5.929271 5.349255 7.579683 38 H 3.676276 5.656405 5.115817 5.627090 3.138940 39 H 4.673782 7.271878 3.372226 7.419976 4.258824 40 H 5.013291 8.508959 2.162165 9.982551 6.291772 41 H 5.752776 9.428329 2.144642 9.837118 5.505498 42 H 1.081205 6.933268 5.137595 8.217400 3.149046 43 H 7.602575 1.080620 9.816389 2.947119 8.460706 44 H 3.135031 8.473574 6.176473 8.521365 1.081467 45 H 8.944318 2.725136 11.329618 2.165027 9.367706 46 H 7.483528 4.041560 8.876589 2.146432 7.166108 47 H 10.712006 5.065679 13.185177 3.407463 10.756223 48 H 9.546073 5.899337 11.167641 3.408631 8.920521 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702585 5.025436 6.817176 6.259787 7.062601 34 H 7.053635 6.555561 8.283048 7.862046 8.645619 35 H 6.244827 4.653623 7.180608 5.842787 7.012824 36 H 7.699450 6.337523 8.754493 7.578664 8.706205 37 H 6.537392 5.502634 7.626073 6.756064 7.725653 38 H 6.922982 5.327155 7.787114 6.403066 7.564532 39 H 8.795963 7.039746 9.685867 8.116168 9.387701 40 H 11.140775 10.253869 12.380378 11.585389 12.589255 41 H 11.208761 9.502713 12.145383 10.583300 11.865240 42 H 9.154065 8.592014 10.284733 9.786177 10.577746 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592895 8.246405 10.320254 9.076122 10.086526 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382920 3.255847 0.000000 34 H 10.009841 2.600636 1.779359 0.000000 35 H 8.253059 3.058782 4.262316 4.741962 0.000000 36 H 9.983787 2.497216 4.715090 4.522285 1.776201 37 H 9.031908 2.474114 4.856190 4.871233 1.774238 38 H 8.735363 4.031689 2.595584 3.460928 3.485534 39 H 10.537987 4.316354 4.524811 4.583187 3.536931 40 H 13.947815 4.492464 6.144167 4.647941 6.436514 41 H 13.011051 5.802912 6.595920 6.117682 5.550419 42 H 11.855668 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142563 4.653868 5.377228 5.923069 44 H 11.074508 6.955244 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856641 7.034480 6.728128 46 H 4.595268 5.568566 4.592364 6.086633 3.763719 47 H 2.674670 8.952493 7.678852 9.101168 8.210632 48 H 2.674656 8.044177 6.784496 8.412389 6.042104 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162299 4.703721 2.407472 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762394 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653007 43 H 6.815866 5.598938 6.650997 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107505 45 H 8.026953 6.782024 7.417696 9.289822 11.168924 46 H 5.484488 4.851514 4.468780 6.039675 9.508443 47 H 9.750025 8.557633 8.798350 10.735797 13.276508 48 H 7.809867 7.144111 6.524181 8.104391 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473565 7.597260 0.000000 44 H 5.767380 4.166331 9.282263 0.000000 45 H 11.639422 9.143798 2.246339 10.010967 0.000000 46 H 8.494626 8.087860 4.795980 7.560203 4.296988 47 H 13.190848 11.066383 4.697616 11.212189 2.451832 48 H 10.536116 10.232523 6.345081 9.104547 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970151091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1632. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2508 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 3351 2806. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002896 -0.000001958 2 9 0.000000287 -0.000002243 -0.000000684 3 9 -0.000000125 0.000001158 -0.000000192 4 8 -0.000000216 0.000001344 0.000000544 5 7 -0.000000083 -0.000000994 0.000002815 6 7 0.000000080 -0.000000217 -0.000001262 7 7 -0.000000192 0.000000278 0.000003352 8 7 -0.000000076 -0.000001224 0.000004867 9 7 -0.000000244 0.000002497 -0.000000044 10 6 0.000000002 -0.000000041 0.000000103 11 6 0.000000103 -0.000000342 -0.000001554 12 6 0.000000093 -0.000001335 0.000001239 13 6 -0.000000033 0.000000350 -0.000000009 14 6 0.000000040 0.000001009 -0.000002623 15 6 0.000000208 -0.000000973 -0.000001541 16 6 0.000000098 -0.000000812 -0.000000390 17 6 -0.000000216 0.000001747 0.000000323 18 6 0.000000187 -0.000000988 -0.000001331 19 6 0.000000087 -0.000000561 -0.000000464 20 6 -0.000000273 0.000002067 0.000000263 21 6 -0.000000044 -0.000001774 0.000003585 22 6 0.000000402 -0.000002609 -0.000001705 23 6 -0.000000087 0.000000911 -0.000000117 24 6 0.000000107 -0.000000312 -0.000001078 25 6 -0.000000326 0.000000203 0.000004756 26 6 0.000000244 -0.000001124 -0.000001178 27 6 -0.000000071 0.000001248 -0.000000755 28 6 0.000000112 -0.000000383 -0.000001036 29 6 -0.000000089 0.000001954 -0.000000350 30 6 -0.000000019 0.000001171 -0.000000579 31 6 -0.000000461 0.000001776 -0.000000145 32 1 0.000000267 -0.000001293 -0.000001984 33 1 0.000000083 -0.000001370 0.000001331 34 1 0.000000237 -0.000002358 0.000000808 35 1 -0.000000093 0.000001925 -0.000002256 36 1 -0.000000013 0.000001431 -0.000002689 37 1 0.000000142 0.000000681 -0.000003802 38 1 -0.000000257 0.000001425 0.000001634 39 1 -0.000000345 0.000002663 0.000000600 40 1 0.000000224 -0.000001473 -0.000000758 41 1 -0.000000408 0.000003197 0.000000504 42 1 0.000000183 -0.000002892 0.000003127 43 1 0.000000532 -0.000003464 -0.000001836 44 1 -0.000000443 0.000001014 0.000005617 45 1 0.000000357 -0.000002321 -0.000001445 46 1 -0.000000189 0.000001855 -0.000000609 47 1 0.000000157 -0.000001051 -0.000000981 48 1 -0.000000384 0.000003146 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000033 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 47 DE= 5.55D-11 DEPred=-4.68D-12 R=-1.18D+01 Trust test=-1.18D+01 RLast= 6.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00184 0.00292 0.00315 0.00485 Eigenvalues --- 0.00562 0.00996 0.01246 0.01447 0.01504 Eigenvalues --- 0.01807 0.01920 0.01952 0.02063 0.02072 Eigenvalues --- 0.02121 0.02138 0.02157 0.02172 0.02181 Eigenvalues --- 0.02205 0.02207 0.02214 0.02223 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02289 0.02479 Eigenvalues --- 0.02520 0.02529 0.02919 0.03907 0.04571 Eigenvalues --- 0.04872 0.04952 0.05539 0.05606 0.05669 Eigenvalues --- 0.05679 0.05884 0.06329 0.06511 0.06987 Eigenvalues --- 0.07372 0.08179 0.08997 0.09396 0.12393 Eigenvalues --- 0.14330 0.14712 0.15084 0.15766 0.15983 Eigenvalues --- 0.15998 0.16002 0.16005 0.16009 0.16017 Eigenvalues --- 0.16061 0.16072 0.16195 0.16626 0.16934 Eigenvalues --- 0.17823 0.18665 0.20120 0.21555 0.21985 Eigenvalues --- 0.22620 0.22809 0.23320 0.23814 0.23970 Eigenvalues --- 0.24257 0.24440 0.24771 0.24899 0.24971 Eigenvalues --- 0.25072 0.25726 0.25944 0.26564 0.27373 Eigenvalues --- 0.28316 0.29318 0.29709 0.30470 0.31401 Eigenvalues --- 0.31989 0.33041 0.34002 0.34451 0.34473 Eigenvalues --- 0.34531 0.34572 0.34791 0.35180 0.35342 Eigenvalues --- 0.35411 0.35422 0.35479 0.35521 0.35577 Eigenvalues --- 0.35632 0.35721 0.35892 0.36057 0.36514 Eigenvalues --- 0.36924 0.41216 0.41954 0.42547 0.42835 Eigenvalues --- 0.43043 0.43944 0.45328 0.45849 0.46389 Eigenvalues --- 0.46660 0.47173 0.47433 0.47658 0.47901 Eigenvalues --- 0.48924 0.49688 0.49993 0.50915 0.52242 Eigenvalues --- 0.53242 0.54420 0.56621 0.57143 0.61544 Eigenvalues --- 0.63569 0.65977 1.26625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.71209374D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49938 0.50062 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 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3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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=-5.308869D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701414 2.561188 2 9 0 -3.564264 -1.136281 1.728153 3 9 0 -6.998734 -1.092911 -1.443913 4 8 0 -0.864811 0.296736 -1.249746 5 7 0 -2.135871 2.031926 0.742665 6 7 0 1.551017 -1.019916 0.226958 7 7 0 -1.833842 2.740133 -0.365723 8 7 0 -3.515655 3.729801 0.759740 9 7 0 8.659653 0.910985 -1.678091 10 6 0 -1.554960 -0.206887 -0.135095 11 6 0 -0.884068 -1.560083 0.255044 12 6 0 -1.434243 0.798755 1.032642 13 6 0 -3.029956 -0.450574 -0.476176 14 6 0 -0.801548 -2.504402 -0.945378 15 6 0 0.479740 -1.381715 0.865175 16 6 0 -3.962326 -0.899061 0.459805 17 6 0 -3.507835 -0.232061 -1.769784 18 6 0 2.650978 -0.965565 1.052780 19 6 0 -5.296982 -1.122455 0.166627 20 6 0 -4.838929 -0.442358 -2.115212 21 6 0 -3.140112 2.632438 1.397419 22 6 0 2.402168 -1.304309 2.359820 23 6 0 -5.712419 -0.884546 -1.134627 24 6 0 3.947831 -0.566671 0.488035 25 6 0 -2.691153 3.746057 -0.312348 26 6 0 5.110763 -0.517919 1.271248 27 6 0 4.033801 -0.223777 -0.869036 28 6 0 6.322874 -0.138945 0.720187 29 6 0 5.241052 0.156715 -1.431919 30 6 0 6.395018 0.201333 -0.638387 31 6 0 7.643412 0.592558 -1.211568 32 1 0 -1.525327 -2.012135 1.017943 33 1 0 -0.377093 1.029829 1.186999 34 1 0 -1.850453 0.392202 1.954308 35 1 0 -0.146622 -2.086737 -1.711481 36 1 0 -1.792538 -2.664971 -1.377572 37 1 0 -0.401305 -3.472349 -0.632993 38 1 0 -1.066613 1.250594 -1.305568 39 1 0 -2.801704 0.105719 -2.519914 40 1 0 -5.984015 -1.469515 0.929109 41 1 0 -5.197470 -0.269608 -3.123639 42 1 0 -3.552786 2.246319 2.319165 43 1 0 3.084785 -1.344088 3.196593 44 1 0 -2.712555 4.514144 -1.073369 45 1 0 5.075963 -0.779071 2.323668 46 1 0 3.135643 -0.260145 -1.475014 47 1 0 7.215953 -0.105112 1.334879 48 1 0 5.296506 0.420153 -2.482826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057346 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332281 8.711796 3.122571 4.813817 7 N 5.913852 4.733419 6.521567 2.773212 1.349556 8 N 7.137542 4.961748 6.344011 4.780266 2.187893 9 N 9.346055 12.853713 15.787828 9.553858 11.120247 10 C 3.849584 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655266 2.960589 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080701 6.375419 2.818336 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968282 4.388143 5.656417 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939234 3.806906 6.069626 4.199997 1.340827 22 C 1.710502 6.002128 10.143472 5.124984 5.859987 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635045 11.128191 5.189112 6.620346 25 C 7.055354 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709032 12.423472 6.536556 7.700313 27 C 4.972832 8.081377 11.081638 4.940878 6.763921 28 C 6.072931 9.988302 13.529916 7.465472 8.732900 29 C 6.289789 9.444125 12.303418 6.110185 7.916074 30 C 6.761423 10.323615 13.480228 7.286150 8.833711 31 C 8.185746 11.715069 14.740666 8.513450 10.075970 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258810 3.891393 7.434639 2.590950 2.072422 34 H 3.393695 2.307500 6.344941 3.353590 2.058698 35 H 4.382834 4.941126 6.928978 2.531786 5.190697 36 H 4.786437 3.888629 5.438774 3.106240 5.164700 37 H 3.829615 4.586560 7.060127 3.847235 5.932807 38 H 5.193123 4.597705 6.379751 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846821 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844875 3.433862 6.098014 4.874752 2.130485 43 H 2.445343 6.812441 11.102916 6.169404 6.683898 44 H 7.989795 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668089 12.652726 7.015657 7.900116 46 H 4.904739 7.477743 10.168583 4.045306 6.161213 47 H 6.771441 10.836561 14.517395 8.493557 9.611153 48 H 7.113938 9.933181 12.431478 6.284708 8.260862 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965259 2.252688 0.000000 9 N 7.608567 10.732266 12.732905 0.000000 10 C 3.230973 2.969157 4.488047 10.390803 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587264 2.425707 3.605244 10.452148 1.545800 13 C 4.669460 3.409325 4.386220 11.829852 1.533406 14 C 3.018714 5.376503 7.009928 10.085438 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519581 4.296007 4.660026 12.929084 2.574573 17 C 5.495423 3.688845 4.700522 12.221404 2.546873 18 C 1.376535 5.988152 7.756269 6.861725 4.435826 19 C 6.849032 5.215009 5.202816 14.224117 3.864199 20 C 6.830134 4.713757 5.236727 13.573294 3.841973 21 C 6.059402 2.196954 1.323584 12.314893 3.594867 22 C 2.313965 6.459866 7.932411 7.769708 4.804976 23 C 7.391194 5.364035 5.450375 14.493990 4.329291 24 C 2.453224 6.715028 8.616097 5.392294 5.549634 25 C 6.403230 1.322767 1.352568 11.778950 4.116809 26 C 3.743573 7.843604 9.629116 4.830630 6.819561 27 C 2.828296 6.592975 8.676288 4.831227 5.636772 28 C 4.877500 8.717815 10.571916 3.509220 7.924417 29 C 4.213395 7.606902 9.708256 3.509466 6.928184 30 C 5.069972 8.615915 10.612554 2.590977 7.976345 31 C 6.464264 9.754275 11.758109 1.162663 9.295587 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973338 2.730971 4.162088 9.480804 2.159808 34 H 4.067900 3.300848 3.916562 11.132196 2.193589 35 H 2.788840 5.287386 7.161664 9.302576 2.828824 36 H 4.057103 5.499154 6.959192 11.051066 2.764484 37 H 3.250462 6.381107 7.969306 10.119624 3.498866 38 H 3.788910 1.921113 4.050897 9.739320 1.932030 39 H 5.268638 3.537999 4.939618 11.520409 2.709143 40 H 7.581019 6.051583 5.757983 15.063242 4.726869 41 H 7.571759 5.289483 5.822749 13.982248 4.712028 42 H 6.410493 3.226026 2.152651 12.919165 4.004113 43 H 3.358015 7.318733 8.674585 7.741256 5.824140 44 H 7.105964 2.102384 2.149524 11.944688 4.950608 45 H 4.108460 8.207498 9.828108 5.631447 7.095213 46 H 2.446426 5.909990 8.071776 5.650440 4.878521 47 H 5.844301 9.637752 11.410730 3.492092 8.893823 48 H 4.842047 7.791425 9.956013 3.492745 7.269636 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449973 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526042 24 C 4.938462 5.579221 7.045047 5.325981 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680394 8.326424 6.619288 4.728364 27 C 5.218688 5.878899 7.078307 5.346745 4.120639 28 C 7.360435 7.819832 9.434184 7.689401 5.975594 29 C 6.581059 7.144637 8.348163 6.620520 5.505771 30 C 7.542274 8.027862 9.448885 7.694531 6.305336 31 C 8.916430 9.353224 10.749405 8.998854 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615869 43 H 4.944812 5.449410 7.188717 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821954 8.582130 6.943239 4.859594 46 H 4.565196 5.319160 6.248884 4.562749 3.713250 47 H 8.300200 8.702540 10.410471 8.673897 6.872183 48 H 7.043917 7.602949 8.608994 6.935635 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286228 6.826501 4.501795 4.967788 22 C 6.654402 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917188 7.797222 1.469654 9.267079 9.165124 25 C 4.877420 4.314686 7.252676 5.542758 5.040444 26 C 9.117273 9.143841 2.509713 10.483645 10.510480 27 C 8.133872 7.595241 2.481094 9.430998 8.962481 28 C 10.316536 10.141571 3.778457 11.674535 11.520303 29 C 9.454917 8.764036 3.760549 10.735073 10.120859 30 C 10.473370 9.976692 4.270777 11.794207 11.348872 31 C 11.819965 11.195620 5.699072 13.126099 12.557724 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167559 5.117467 35 H 4.548039 3.839398 4.089588 5.566268 4.988459 36 H 3.346995 3.002520 5.342230 4.128563 3.842476 37 H 4.527349 4.630581 4.294441 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781621 7.099762 4.361683 5.342925 43 H 7.572967 8.328514 2.219775 8.915370 9.581943 44 H 5.763276 4.862503 7.957086 6.323615 5.493069 45 H 9.229250 9.525605 2.744174 10.600411 10.868399 46 H 7.384640 6.650073 2.668756 8.634102 8.002303 47 H 11.240553 11.164886 4.653918 12.608462 12.543406 48 H 9.804355 8.857214 4.628125 11.028201 10.178709 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039563 8.844992 0.000000 24 C 7.829445 2.537077 9.800741 0.000000 25 C 2.089262 7.654318 5.589872 7.957157 0.000000 26 C 8.832757 3.023225 11.093419 1.402930 9.031011 27 C 8.047347 3.775618 9.772204 1.402359 7.829079 28 C 9.883688 4.406632 12.200186 2.424391 9.869754 29 C 9.185764 4.956929 11.006868 2.425270 8.778194 30 C 10.048556 5.215271 12.166159 2.801318 9.758579 31 C 11.280616 6.619936 13.437484 4.229631 10.842342 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201078 3.814184 6.125397 4.662867 3.870505 34 H 2.644239 4.596452 5.107484 6.057185 4.134350 35 H 6.395065 4.866622 5.723297 4.890093 6.515650 36 H 6.130177 5.780576 4.312124 6.390242 6.560754 37 H 6.992285 4.638619 5.929275 5.349266 7.579683 38 H 3.676279 5.656415 5.115814 5.627088 3.138941 39 H 4.673791 7.271882 3.372226 7.419979 4.258830 40 H 5.013294 8.508953 2.162165 9.982546 6.291768 41 H 5.752787 9.428331 2.144642 9.837122 5.505502 42 H 1.081205 6.933259 5.137607 8.217372 3.149046 43 H 7.602573 1.080620 9.816387 2.947119 8.460715 44 H 3.135031 8.473581 6.176471 8.521351 1.081467 45 H 8.944284 2.725136 11.329613 2.165027 9.367681 46 H 7.483515 4.041560 8.876596 2.146432 7.166100 47 H 10.711963 5.065679 13.185173 3.407462 10.756189 48 H 9.546048 5.899337 11.167646 3.408630 8.920499 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702560 5.025415 6.817148 6.259762 7.062572 34 H 7.053611 6.555543 8.283021 7.862025 8.645593 35 H 6.244835 4.653629 7.180618 5.842796 7.012834 36 H 7.699458 6.337528 8.754502 7.578671 8.706214 37 H 6.537407 5.502645 7.626090 6.756077 7.725669 38 H 6.922976 5.327152 7.787106 6.403060 7.564524 39 H 8.795964 7.039751 9.685868 8.116173 9.387704 40 H 11.140767 10.253869 12.380370 11.585388 12.589250 41 H 11.208763 9.502720 12.145386 10.583308 11.865245 42 H 9.154028 8.591991 10.284691 9.786147 10.577707 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592873 8.246391 10.320226 9.076102 10.086498 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382889 3.255850 0.000000 34 H 10.009814 2.600639 1.779359 0.000000 35 H 8.253069 3.058782 4.262310 4.741961 0.000000 36 H 9.983797 2.497216 4.715088 4.522288 1.776201 37 H 9.031926 2.474114 4.856188 4.871233 1.774238 38 H 8.735352 4.031689 2.595586 3.460929 3.485531 39 H 10.537990 4.316350 4.524812 4.583189 3.536932 40 H 13.947810 4.492463 6.144168 4.647941 6.436524 41 H 13.011057 5.802907 6.595921 6.117685 5.550425 42 H 11.855625 4.892667 3.584226 2.543385 6.828136 43 H 6.630502 5.142562 4.653874 5.377225 5.923066 44 H 11.074475 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856616 7.034454 6.728136 46 H 4.595268 5.568567 4.592348 6.086621 3.763723 47 H 2.674669 8.952494 7.678822 9.101139 8.210642 48 H 2.674656 8.044179 6.784471 8.412370 6.042111 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407471 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394147 7.165908 4.506796 5.344435 4.653015 43 H 6.815864 5.598933 6.651010 8.332536 9.348815 44 H 7.244217 8.325856 3.662486 4.640545 7.107499 45 H 8.026961 6.782039 7.417691 9.289822 11.168913 46 H 5.484492 4.851520 4.468781 6.039683 9.508446 47 H 9.750034 8.557652 8.798341 10.735797 13.276498 48 H 7.809873 7.144123 6.524175 8.104398 11.935757 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473566 7.597253 0.000000 44 H 5.767382 4.166331 9.282275 0.000000 45 H 11.639422 9.143758 2.246338 10.010945 0.000000 46 H 8.494635 8.087845 4.795981 7.560198 4.296988 47 H 13.190849 11.066336 4.697615 11.212157 2.451832 48 H 10.536126 10.232496 6.345081 9.104527 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972593668 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000477 -0.000002881 -0.000001929 2 9 0.000000318 -0.000002229 -0.000000695 3 9 -0.000000120 0.000001163 -0.000000191 4 8 -0.000000191 0.000001351 0.000000577 5 7 -0.000000042 -0.000000976 0.000002658 6 7 0.000000099 -0.000000171 -0.000001307 7 7 -0.000000248 0.000000250 0.000003572 8 7 -0.000000232 -0.000001085 0.000004878 9 7 -0.000000295 0.000002454 -0.000000030 10 6 -0.000000032 0.000000076 0.000000095 11 6 0.000000152 -0.000000399 -0.000001563 12 6 0.000000077 -0.000001271 0.000001214 13 6 -0.000000037 0.000000302 0.000000009 14 6 0.000000034 0.000001011 -0.000002648 15 6 0.000000167 -0.000000986 -0.000001514 16 6 0.000000127 -0.000000795 -0.000000429 17 6 -0.000000221 0.000001773 0.000000333 18 6 0.000000224 -0.000001068 -0.000001322 19 6 0.000000097 -0.000000570 -0.000000448 20 6 -0.000000242 0.000002079 0.000000251 21 6 0.000000061 -0.000001885 0.000003525 22 6 0.000000383 -0.000002533 -0.000001701 23 6 -0.000000129 0.000000877 -0.000000110 24 6 0.000000096 -0.000000311 -0.000001084 25 6 -0.000000225 0.000000122 0.000004695 26 6 0.000000224 -0.000001127 -0.000001161 27 6 -0.000000129 0.000001234 -0.000000685 28 6 0.000000100 -0.000000430 -0.000000887 29 6 -0.000000229 0.000001964 -0.000000447 30 6 -0.000000101 0.000001124 -0.000000515 31 6 -0.000000170 0.000001892 -0.000000267 32 1 0.000000274 -0.000001278 -0.000001980 33 1 0.000000080 -0.000001413 0.000001333 34 1 0.000000243 -0.000002371 0.000000791 35 1 -0.000000102 0.000001916 -0.000002250 36 1 -0.000000009 0.000001432 -0.000002688 37 1 0.000000141 0.000000671 -0.000003799 38 1 -0.000000258 0.000001392 0.000001685 39 1 -0.000000361 0.000002671 0.000000613 40 1 0.000000219 -0.000001482 -0.000000761 41 1 -0.000000415 0.000003198 0.000000498 42 1 0.000000155 -0.000002901 0.000003145 43 1 0.000000515 -0.000003463 -0.000001851 44 1 -0.000000457 0.000001044 0.000005618 45 1 0.000000355 -0.000002341 -0.000001481 46 1 -0.000000187 0.000001877 -0.000000618 47 1 0.000000185 -0.000001073 -0.000000993 48 1 -0.000000369 0.000003165 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001524 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 0.000000017 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 48 DE= -2.73D-11 DEPred=-5.31D-12 R= 5.14D+00 Trust test= 5.14D+00 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00185 0.00283 0.00315 0.00478 Eigenvalues --- 0.00550 0.00993 0.01239 0.01445 0.01501 Eigenvalues --- 0.01806 0.01922 0.01937 0.02063 0.02072 Eigenvalues --- 0.02121 0.02138 0.02157 0.02171 0.02182 Eigenvalues --- 0.02202 0.02209 0.02214 0.02224 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02289 0.02478 Eigenvalues --- 0.02520 0.02538 0.02918 0.03906 0.04615 Eigenvalues --- 0.04862 0.04946 0.05532 0.05606 0.05661 Eigenvalues --- 0.05672 0.05879 0.06319 0.06522 0.06988 Eigenvalues --- 0.07374 0.08171 0.08992 0.09403 0.12378 Eigenvalues --- 0.14338 0.14722 0.15079 0.15756 0.15983 Eigenvalues --- 0.15998 0.16002 0.16006 0.16010 0.16018 Eigenvalues --- 0.16065 0.16075 0.16195 0.16638 0.16918 Eigenvalues --- 0.17780 0.18634 0.20104 0.21551 0.21989 Eigenvalues --- 0.22614 0.22819 0.23323 0.23787 0.23973 Eigenvalues --- 0.24277 0.24447 0.24772 0.24893 0.24971 Eigenvalues --- 0.25070 0.25722 0.25949 0.26570 0.27358 Eigenvalues --- 0.28326 0.29315 0.29700 0.30455 0.31342 Eigenvalues --- 0.31999 0.33044 0.34014 0.34452 0.34474 Eigenvalues --- 0.34532 0.34576 0.34791 0.35173 0.35319 Eigenvalues --- 0.35411 0.35424 0.35479 0.35522 0.35575 Eigenvalues --- 0.35629 0.35723 0.35895 0.36054 0.36536 Eigenvalues --- 0.36914 0.41275 0.41957 0.42523 0.42838 Eigenvalues --- 0.43059 0.43940 0.45297 0.45842 0.46373 Eigenvalues --- 0.46645 0.47176 0.47435 0.47658 0.47904 Eigenvalues --- 0.48909 0.49646 0.49940 0.50940 0.52166 Eigenvalues --- 0.53229 0.54434 0.56605 0.57150 0.61563 Eigenvalues --- 0.63557 0.66007 1.26684 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-5.30260241D-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: 0.82376 0.17624 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001646 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 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0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 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1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 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2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 -0.00000 0.00000 0.00000 3.14071 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 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-0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.196784D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701385 2.561195 2 9 0 -3.564268 -1.136293 1.728146 3 9 0 -6.998726 -1.092924 -1.443932 4 8 0 -0.864810 0.296750 -1.249734 5 7 0 -2.135887 2.031927 0.742676 6 7 0 1.551021 -1.019911 0.226959 7 7 0 -1.833853 2.740141 -0.365705 8 7 0 -3.515682 3.729793 0.759748 9 7 0 8.659664 0.910944 -1.678108 10 6 0 -1.554961 -0.206880 -0.135089 11 6 0 -0.884065 -1.560074 0.255048 12 6 0 -1.434254 0.798758 1.032653 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801542 -2.504391 -0.945375 15 6 0 0.479742 -1.381703 0.865179 16 6 0 -3.962326 -0.899069 0.459798 17 6 0 -3.507830 -0.232054 -1.769785 18 6 0 2.650981 -0.965554 1.052781 19 6 0 -5.296979 -1.122468 0.166614 20 6 0 -4.838921 -0.442355 -2.115219 21 6 0 -3.140136 2.632429 1.397425 22 6 0 2.402170 -1.304284 2.359824 23 6 0 -5.712414 -0.884553 -1.134640 24 6 0 3.947836 -0.566670 0.488033 25 6 0 -2.691170 3.746059 -0.312333 26 6 0 5.110769 -0.517915 1.271245 27 6 0 4.033807 -0.223787 -0.869042 28 6 0 6.322881 -0.138952 0.720180 29 6 0 5.241060 0.156694 -1.431929 30 6 0 6.395026 0.201313 -0.638396 31 6 0 7.643421 0.592528 -1.211582 32 1 0 -1.525322 -2.012129 1.017946 33 1 0 -0.377106 1.029836 1.187016 34 1 0 -1.850467 0.392200 1.954315 35 1 0 -0.146618 -2.086722 -1.711478 36 1 0 -1.792531 -2.664964 -1.377569 37 1 0 -0.401294 -3.472337 -0.632992 38 1 0 -1.066614 1.250608 -1.305553 39 1 0 -2.801698 0.105734 -2.519911 40 1 0 -5.984014 -1.469536 0.929091 41 1 0 -5.197460 -0.269602 -3.123647 42 1 0 -3.552816 2.246303 2.319166 43 1 0 3.084786 -1.344056 3.196599 44 1 0 -2.712571 4.514150 -1.073351 45 1 0 5.075967 -0.779058 2.323667 46 1 0 3.135649 -0.260157 -1.475019 47 1 0 7.215960 -0.105118 1.334872 48 1 0 5.296515 0.420122 -2.482837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596235 4.267137 6.292363 0.000000 5 N 5.057333 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332287 8.711795 3.122572 4.813831 7 N 5.913837 4.733423 6.521570 2.773213 1.349556 8 N 7.137531 4.961749 6.344005 4.780264 2.187893 9 N 9.346055 12.853725 15.787828 9.553865 11.120284 10 C 3.849578 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917920 4.080694 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968282 4.388140 5.656427 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939224 3.806906 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124976 5.859985 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128192 5.189112 6.620364 25 C 7.055340 5.363136 6.576573 4.013981 2.087973 26 C 4.698443 8.709041 12.423473 6.536555 7.700331 27 C 4.972832 8.081385 11.081637 4.940883 6.763948 28 C 6.072931 9.988312 13.529917 7.465473 8.732924 29 C 6.289789 9.444135 12.303416 6.110192 7.916106 30 C 6.761423 10.323625 13.480227 7.286155 8.833741 31 C 8.185746 11.715081 14.740665 8.513456 10.076004 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258793 3.891393 7.434638 2.590950 2.072422 34 H 3.393687 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941120 6.928969 2.531788 5.190698 36 H 4.786442 3.888618 5.438767 3.106245 5.164700 37 H 3.829626 4.586554 7.060123 3.847237 5.932807 38 H 5.193109 4.597706 6.379753 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324085 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844868 3.433860 6.098003 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169394 6.683893 44 H 7.989780 6.364062 7.067371 4.607798 3.129209 45 H 4.428954 8.668098 12.652729 7.015653 7.900127 46 H 4.904739 7.477751 10.168580 4.045314 6.161242 47 H 6.771441 10.836572 14.517397 8.493558 9.611175 48 H 7.113938 9.933191 12.431475 6.284718 8.260898 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965273 2.252688 0.000000 9 N 7.608567 10.732300 12.732953 0.000000 10 C 3.230978 2.969157 4.488046 10.390813 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587278 2.425707 3.605244 10.452176 1.545800 13 C 4.669462 3.409327 4.386216 11.829858 1.533406 14 C 3.018708 5.376505 7.009926 10.085427 2.550052 15 C 1.298405 4.884403 6.488599 8.867675 2.553578 16 C 5.519584 4.296010 4.660025 12.929092 2.574573 17 C 5.495423 3.688846 4.700515 12.221406 2.546873 18 C 1.376535 5.988157 7.756281 6.861725 4.435828 19 C 6.849034 5.215013 5.202814 14.224122 3.864198 20 C 6.830134 4.713758 5.236719 13.573293 3.841973 21 C 6.059417 2.196954 1.323584 12.314938 3.594865 22 C 2.313965 6.459859 7.932411 7.769708 4.804973 23 C 7.391194 5.364038 5.450370 14.493991 4.329291 24 C 2.453224 6.715042 8.616119 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.778992 4.116809 26 C 3.743573 7.843616 9.629138 4.830630 6.819565 27 C 2.828296 6.593000 8.676320 4.831227 5.636781 28 C 4.877500 8.717834 10.571947 3.509220 7.924423 29 C 4.213395 7.606932 9.708295 3.509466 6.928194 30 C 5.069972 8.615942 10.612592 2.590977 7.976354 31 C 6.464264 9.754306 11.758153 1.162663 9.295597 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973356 2.730970 4.162089 9.480838 2.159808 34 H 4.067915 3.300848 3.916562 11.132225 2.193589 35 H 2.788835 5.287389 7.161662 9.302565 2.828824 36 H 4.057098 5.499158 6.959188 11.051055 2.764484 37 H 3.250452 6.381109 7.969304 10.119604 3.498866 38 H 3.788913 1.921113 4.050896 9.739335 1.932030 39 H 5.268637 3.537997 4.939609 11.520409 2.709143 40 H 7.581022 6.051587 5.757983 15.063249 4.726869 41 H 7.571757 5.289484 5.822739 13.982244 4.712028 42 H 6.410510 3.226026 2.152651 12.919212 4.004110 43 H 3.358015 7.318722 8.674581 7.741256 5.824136 44 H 7.105974 2.102384 2.149524 11.944729 4.950608 45 H 4.108460 8.207503 9.828124 5.631447 7.095215 46 H 2.446426 5.910018 8.071808 5.650440 4.878531 47 H 5.844301 9.637768 11.410760 3.492092 8.893829 48 H 4.842047 7.791462 9.956058 3.492745 7.269647 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449983 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938461 5.579238 7.045050 5.325975 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680410 8.326427 6.619283 4.728364 27 C 5.218688 5.878922 7.078312 5.346735 4.120639 28 C 7.360435 7.819851 9.434188 7.689394 5.975594 29 C 6.581059 7.144664 8.348168 6.620509 5.505771 30 C 7.542274 8.027887 9.448890 7.694522 6.305336 31 C 8.916430 9.353251 10.749411 8.998843 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919242 6.387162 5.615873 43 H 4.944812 5.449407 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821965 8.582132 6.943236 4.859594 46 H 4.565196 5.319185 6.248889 4.562738 3.713251 47 H 8.300200 8.702559 10.410475 8.673890 6.872184 48 H 7.043917 7.602979 8.609000 6.935623 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286221 6.826515 4.501791 4.967780 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797221 1.469654 9.267083 9.165123 25 C 4.877422 4.314683 7.252684 5.542760 5.040441 26 C 9.117279 9.143841 2.509713 10.483650 10.510479 27 C 8.133878 7.595241 2.481094 9.431001 8.962479 28 C 10.316543 10.141571 3.778457 11.674540 11.520302 29 C 9.454924 8.764037 3.760549 10.735076 10.120858 30 C 10.473377 9.976693 4.270777 11.794211 11.348871 31 C 11.819973 11.195621 5.699072 13.126104 12.557724 32 H 2.736681 3.856222 4.305583 3.967576 4.822951 33 H 4.135617 4.487368 3.628900 5.466149 5.742813 34 H 2.891524 4.123769 4.787410 4.167559 5.117466 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346986 3.002521 5.342228 4.128553 3.842474 37 H 4.527344 4.630582 4.294435 5.488988 5.574075 38 H 4.015311 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781611 7.099779 4.361675 5.342913 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862501 7.957091 6.323618 5.493069 45 H 9.229256 9.525604 2.744174 10.600417 10.868399 46 H 7.384645 6.650074 2.668756 8.634104 8.002301 47 H 11.240560 11.164886 4.653918 12.608468 12.543405 48 H 9.804362 8.857215 4.628125 11.028205 10.178707 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829468 2.537077 9.800741 0.000000 25 C 2.089262 7.654313 5.589872 7.957174 0.000000 26 C 8.832781 3.023225 11.093420 1.402930 9.031027 27 C 8.047379 3.775618 9.772204 1.402359 7.829107 28 C 9.883719 4.406632 12.200188 2.424391 9.869777 29 C 9.185801 4.956929 11.006868 2.425270 8.778229 30 C 10.048592 5.215271 12.166160 2.801318 9.758611 31 C 11.280657 6.619936 13.437485 4.229631 10.842379 32 H 4.931892 4.210329 4.841156 5.685562 6.023751 33 H 3.201080 3.814180 6.125396 4.662889 3.870505 34 H 2.644239 4.596456 5.107483 6.057204 4.134350 35 H 6.395063 4.866624 5.723289 4.890088 6.515650 36 H 6.130172 5.780577 4.312117 6.390236 6.560754 37 H 6.992283 4.638622 5.929272 5.349255 7.579683 38 H 3.676277 5.656405 5.115816 5.627091 3.138940 39 H 4.673783 7.271878 3.372226 7.419977 4.258824 40 H 5.013292 8.508959 2.162165 9.982551 6.291771 41 H 5.752778 9.428329 2.144642 9.837119 5.505498 42 H 1.081205 6.933266 5.137597 8.217399 3.149046 43 H 7.602573 1.080620 9.816389 2.947119 8.460706 44 H 3.135031 8.473573 6.176472 8.521366 1.081467 45 H 8.944302 2.725135 11.329615 2.165027 9.367690 46 H 7.483546 4.041561 8.876595 2.146432 7.166131 47 H 10.711994 5.065679 13.185175 3.407463 10.756211 48 H 9.546089 5.899337 11.167646 3.408630 8.920541 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074140 7.515957 8.388964 33 H 5.702578 5.025445 6.817171 6.259795 7.062602 34 H 7.053629 6.555567 8.283044 7.862052 8.645619 35 H 6.244830 4.653620 7.180611 5.842785 7.012825 36 H 7.699453 6.337520 8.754496 7.578661 8.706205 37 H 6.537397 5.502628 7.626078 6.756058 7.725652 38 H 6.922978 5.327164 7.787111 6.403075 7.564535 39 H 8.795961 7.039750 9.685866 8.116172 9.387703 40 H 11.140774 10.253872 12.380377 11.585392 12.589256 41 H 11.208760 9.502717 12.145382 10.583304 11.865241 42 H 9.154056 8.592023 10.284725 9.786185 10.577746 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592886 8.246418 10.320247 9.076136 10.086529 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382922 3.255847 0.000000 34 H 10.009842 2.600636 1.779359 0.000000 35 H 8.253059 3.058782 4.262315 4.741962 0.000000 36 H 9.983787 2.497216 4.715090 4.522285 1.776201 37 H 9.031907 2.474114 4.856190 4.871233 1.774238 38 H 8.735366 4.031689 2.595585 3.460929 3.485533 39 H 10.537989 4.316354 4.524811 4.583187 3.536931 40 H 13.947816 4.492464 6.144168 4.647941 6.436515 41 H 13.011053 5.802912 6.595920 6.117683 5.550419 42 H 11.855669 4.892663 3.584228 2.543385 6.828133 43 H 6.630502 5.142563 4.653868 5.377227 5.923069 44 H 11.074512 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856628 7.034469 6.728133 46 H 4.595268 5.568566 4.592381 6.086645 3.763712 47 H 2.674669 8.952494 7.678843 9.101161 8.210636 48 H 2.674656 8.044177 6.784508 8.412398 6.042099 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407471 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394138 7.165903 4.506794 5.344425 4.653009 43 H 6.815866 5.598938 6.650998 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026958 6.782033 7.417688 9.289818 11.168920 46 H 5.484482 4.851502 4.468797 6.039682 9.508448 47 H 9.750028 8.557640 8.798345 10.735794 13.276505 48 H 7.809862 7.144102 6.524195 8.104398 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473564 7.597258 0.000000 44 H 5.767380 4.166331 9.282263 0.000000 45 H 11.639419 9.143781 2.246338 10.010950 0.000000 46 H 8.494631 8.087876 4.795981 7.560227 4.296988 47 H 13.190846 11.066370 4.697615 11.212177 2.451832 48 H 10.536122 10.232538 6.345081 9.104569 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969232349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2815 2484. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3373 448. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000416 -0.000002905 -0.000001926 2 9 0.000000301 -0.000002232 -0.000000688 3 9 -0.000000106 0.000001166 -0.000000181 4 8 -0.000000185 0.000001318 0.000000544 5 7 -0.000000021 -0.000001084 0.000002808 6 7 0.000000125 -0.000000169 -0.000001203 7 7 -0.000000205 0.000000341 0.000003318 8 7 -0.000000015 -0.000001202 0.000004806 9 7 -0.000000323 0.000002472 -0.000000009 10 6 0.000000044 -0.000000013 0.000000072 11 6 0.000000119 -0.000000347 -0.000001563 12 6 0.000000109 -0.000001352 0.000001207 13 6 -0.000000015 0.000000355 -0.000000001 14 6 0.000000041 0.000001000 -0.000002641 15 6 0.000000265 -0.000000968 -0.000001559 16 6 0.000000075 -0.000000831 -0.000000317 17 6 -0.000000269 0.000001760 0.000000259 18 6 0.000000165 -0.000001022 -0.000001410 19 6 0.000000073 -0.000000553 -0.000000481 20 6 -0.000000283 0.000002056 0.000000285 21 6 -0.000000114 -0.000001675 0.000003539 22 6 0.000000435 -0.000002574 -0.000001733 23 6 -0.000000081 0.000000910 -0.000000152 24 6 0.000000102 -0.000000322 -0.000001060 25 6 -0.000000402 0.000000189 0.000004834 26 6 0.000000147 -0.000001143 -0.000001203 27 6 -0.000000114 0.000001230 -0.000000675 28 6 0.000000077 -0.000000445 -0.000000841 29 6 -0.000000268 0.000001953 -0.000000432 30 6 -0.000000138 0.000001135 -0.000000535 31 6 -0.000000075 0.000001899 -0.000000318 32 1 0.000000253 -0.000001292 -0.000001970 33 1 0.000000105 -0.000001386 0.000001331 34 1 0.000000220 -0.000002379 0.000000823 35 1 -0.000000096 0.000001929 -0.000002249 36 1 -0.000000022 0.000001431 -0.000002691 37 1 0.000000141 0.000000678 -0.000003798 38 1 -0.000000279 0.000001414 0.000001687 39 1 -0.000000334 0.000002662 0.000000605 40 1 0.000000226 -0.000001473 -0.000000753 41 1 -0.000000402 0.000003194 0.000000514 42 1 0.000000175 -0.000002907 0.000003156 43 1 0.000000526 -0.000003464 -0.000001838 44 1 -0.000000438 0.000000993 0.000005636 45 1 0.000000373 -0.000002338 -0.000001466 46 1 -0.000000176 0.000001874 -0.000000604 47 1 0.000000207 -0.000001061 -0.000000988 48 1 -0.000000359 0.000003177 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000027 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 49 DE= -1.50D-11 DEPred=-2.20D-12 R= 6.83D+00 Trust test= 6.83D+00 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00187 0.00288 0.00315 0.00483 Eigenvalues --- 0.00560 0.00995 0.01241 0.01449 0.01503 Eigenvalues --- 0.01807 0.01921 0.01943 0.02064 0.02072 Eigenvalues --- 0.02120 0.02138 0.02158 0.02171 0.02181 Eigenvalues --- 0.02203 0.02210 0.02214 0.02225 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02289 0.02478 Eigenvalues --- 0.02520 0.02541 0.02912 0.03908 0.04610 Eigenvalues --- 0.04865 0.04948 0.05535 0.05606 0.05668 Eigenvalues --- 0.05677 0.05879 0.06343 0.06525 0.06988 Eigenvalues --- 0.07372 0.08180 0.08999 0.09401 0.12380 Eigenvalues --- 0.14305 0.14701 0.15078 0.15746 0.15982 Eigenvalues --- 0.15998 0.16002 0.16006 0.16009 0.16018 Eigenvalues --- 0.16063 0.16074 0.16196 0.16647 0.16927 Eigenvalues --- 0.17812 0.18638 0.20072 0.21533 0.21988 Eigenvalues --- 0.22611 0.22802 0.23319 0.23823 0.23965 Eigenvalues --- 0.24260 0.24436 0.24773 0.24892 0.24971 Eigenvalues --- 0.25070 0.25721 0.25943 0.26566 0.27373 Eigenvalues --- 0.28309 0.29314 0.29669 0.30477 0.31394 Eigenvalues --- 0.31994 0.33036 0.34021 0.34452 0.34475 Eigenvalues --- 0.34532 0.34574 0.34790 0.35183 0.35318 Eigenvalues --- 0.35412 0.35424 0.35480 0.35522 0.35576 Eigenvalues --- 0.35632 0.35725 0.35897 0.36056 0.36538 Eigenvalues --- 0.36916 0.41283 0.41970 0.42523 0.42839 Eigenvalues --- 0.43049 0.43923 0.45300 0.45835 0.46374 Eigenvalues --- 0.46664 0.47180 0.47433 0.47662 0.47913 Eigenvalues --- 0.48921 0.49701 0.50005 0.50991 0.52243 Eigenvalues --- 0.53227 0.54447 0.56594 0.57147 0.61560 Eigenvalues --- 0.63550 0.65986 1.26695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.20701732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.51402479D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 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0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000427 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.111696D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701448 2.561191 2 9 0 -3.564261 -1.136251 1.728168 3 9 0 -6.998743 -1.092901 -1.443885 4 8 0 -0.864809 0.296703 -1.249762 5 7 0 -2.135846 2.031929 0.742633 6 7 0 1.551011 -1.019924 0.226967 7 7 0 -1.833817 2.740119 -0.365766 8 7 0 -3.515617 3.729815 0.759692 9 7 0 8.659624 0.911063 -1.678072 10 6 0 -1.554956 -0.206900 -0.135102 11 6 0 -0.884074 -1.560096 0.255052 12 6 0 -1.434226 0.798756 1.032622 13 6 0 -3.029956 -0.450580 -0.476172 14 6 0 -0.801559 -2.504428 -0.945360 15 6 0 0.479735 -1.381731 0.865182 16 6 0 -3.962326 -0.899047 0.459819 17 6 0 -3.507838 -0.232084 -1.769783 18 6 0 2.650973 -0.965581 1.052787 19 6 0 -5.296984 -1.122434 0.166649 20 6 0 -4.838935 -0.442375 -2.115202 21 6 0 -3.140078 2.632457 1.397384 22 6 0 2.402167 -1.304340 2.359823 23 6 0 -5.712425 -0.884541 -1.134607 24 6 0 3.947823 -0.566673 0.488044 25 6 0 -2.691119 3.746050 -0.312400 26 6 0 5.110773 -0.518003 1.271235 27 6 0 4.033770 -0.223680 -0.869005 28 6 0 6.322878 -0.139008 0.720176 29 6 0 5.241016 0.156832 -1.431885 30 6 0 6.394999 0.201371 -0.638373 31 6 0 7.643388 0.592619 -1.211552 32 1 0 -1.525336 -2.012136 1.017955 33 1 0 -0.377074 1.029823 1.186971 34 1 0 -1.850435 0.392218 1.954296 35 1 0 -0.146628 -2.086775 -1.711467 36 1 0 -1.792549 -2.664995 -1.377554 37 1 0 -0.401323 -3.472374 -0.632965 38 1 0 -1.066605 1.250562 -1.305595 39 1 0 -2.801707 0.105680 -2.519920 40 1 0 -5.984017 -1.469478 0.929138 41 1 0 -5.197478 -0.269638 -3.123630 42 1 0 -3.552751 2.246354 2.319138 43 1 0 3.084785 -1.344121 3.196596 44 1 0 -2.712520 4.514128 -1.073432 45 1 0 5.075992 -0.779239 2.323634 46 1 0 3.135598 -0.259988 -1.474965 47 1 0 7.215972 -0.105240 1.334851 48 1 0 5.296452 0.420348 -2.482773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596261 4.267138 6.292362 0.000000 5 N 5.057371 3.612342 6.180064 2.931924 0.000000 6 N 2.560017 5.332274 8.711794 3.122567 4.813795 7 N 5.913878 4.733417 6.521567 2.773212 1.349556 8 N 7.137568 4.961744 6.344014 4.780266 2.187893 9 N 9.346056 12.853690 15.787817 9.553833 11.120176 10 C 3.849597 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390092 3.835011 12 C 3.655289 2.960588 6.377719 2.405321 1.448130 13 C 5.008300 2.369545 4.135253 2.417588 2.906505 14 C 3.917903 4.080709 6.375424 2.818333 5.020775 15 C 1.747011 4.142331 7.832168 3.016278 4.302250 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249073 3.613359 3.610212 2.745111 3.649705 18 C 2.535367 6.254151 9.968280 4.388146 5.656404 19 C 6.530140 2.332566 2.343219 4.864601 4.502728 20 C 7.395752 4.108254 2.353428 4.133871 4.647159 21 C 5.939258 3.806903 6.069629 4.199997 1.340827 22 C 1.710503 6.002125 10.143471 5.124996 5.859996 23 C 7.489816 3.587959 1.339283 4.990789 4.982143 24 C 3.975889 7.635033 11.128188 5.189106 6.620315 25 C 7.055381 5.363129 6.576574 4.013981 2.087973 26 C 4.698444 8.709032 12.423476 6.536571 7.700329 27 C 4.972831 8.081347 11.081623 4.940836 6.763823 28 C 6.072932 9.988297 13.529918 7.465478 8.732897 29 C 6.289788 9.444094 12.303401 6.110142 7.915971 30 C 6.761423 10.323595 13.480220 7.286131 8.833654 31 C 8.185746 11.715047 14.740656 8.513427 10.075905 32 H 2.767331 2.329977 6.071560 3.302964 4.099144 33 H 3.258839 3.891392 7.434640 2.590950 2.072422 34 H 3.393714 2.307499 6.344942 3.353590 2.058699 35 H 4.382824 4.941134 6.928987 2.531783 5.190695 36 H 4.786428 3.888642 5.438781 3.106234 5.164701 37 H 3.829596 4.586568 7.060130 3.847234 5.932807 38 H 5.193144 4.597704 6.379750 0.976568 2.439067 39 H 6.457747 4.491118 4.495504 2.324084 3.846825 40 H 6.933461 2.569963 2.608202 5.837233 5.206060 41 H 8.351483 5.192145 2.596894 4.754382 5.442315 42 H 5.844897 3.433860 6.098018 4.874753 2.130485 43 H 2.445343 6.812437 11.102915 6.169417 6.683909 44 H 7.989823 6.364055 7.067370 4.607797 3.129209 45 H 4.428957 8.668103 12.652739 7.015692 7.900180 46 H 4.904736 7.477701 10.168558 4.045230 6.161067 47 H 6.771443 10.836563 14.517402 8.493575 9.611176 48 H 7.113936 9.933140 12.431454 6.284644 8.260719 6 7 8 9 10 6 N 0.000000 7 N 5.093752 0.000000 8 N 6.965237 2.252688 0.000000 9 N 7.608566 10.732190 12.732814 0.000000 10 C 3.230964 2.969156 4.488048 10.390777 0.000000 11 C 2.494436 4.447389 5.929826 10.046181 1.559949 12 C 3.587243 2.425707 3.605244 10.452095 1.545800 13 C 4.669455 3.409325 4.386221 11.829832 1.533406 14 C 3.018723 5.376501 7.009929 10.085456 2.550051 15 C 1.298405 4.884404 6.488595 8.867674 2.553579 16 C 5.519575 4.296006 4.660025 12.929064 2.574574 17 C 5.495421 3.688848 4.700526 12.221388 2.546873 18 C 1.376535 5.988142 7.756254 6.861725 4.435822 19 C 6.849028 5.215008 5.202816 14.224100 3.864199 20 C 6.830133 4.713759 5.236731 13.573281 3.841973 21 C 6.059379 2.196954 1.323584 12.314812 3.594868 22 C 2.313965 6.459879 7.932420 7.769709 4.804981 23 C 7.391191 5.364035 5.450378 14.493976 4.329291 24 C 2.453224 6.715000 8.616063 5.392294 5.549624 25 C 6.403209 1.322767 1.352568 11.778862 4.116809 26 C 3.743572 7.843626 9.629134 4.830630 6.819568 27 C 2.828295 6.592870 8.676175 4.831228 5.636732 28 C 4.877498 8.717817 10.571913 3.509220 7.924417 29 C 4.213393 7.606789 9.708132 3.509466 6.928144 30 C 5.069970 8.615856 10.612484 2.590977 7.976325 31 C 6.464262 9.754205 11.758026 1.162663 9.295563 32 H 3.327770 4.959210 6.082591 10.933758 2.142264 33 H 2.973311 2.730972 4.162088 9.480743 2.159807 34 H 4.067879 3.300848 3.916563 11.132144 2.193589 35 H 2.788848 5.287383 7.161664 9.302593 2.828824 36 H 4.057109 5.499152 6.959193 11.051082 2.764483 37 H 3.250477 6.381105 7.969307 10.119661 3.498866 38 H 3.788900 1.921112 4.050897 9.739278 1.932030 39 H 5.268636 3.538002 4.939623 11.520394 2.709143 40 H 7.581015 6.051581 5.757982 15.063225 4.726869 41 H 7.571759 5.289487 5.822755 13.982238 4.712028 42 H 6.410470 3.226026 2.152651 12.919086 4.004114 43 H 3.358015 7.318749 8.674597 7.741258 5.824146 44 H 7.105945 2.102384 2.149524 11.944594 4.950608 45 H 4.108459 8.207571 9.828185 5.631447 7.095240 46 H 2.446424 5.909827 8.071610 5.650440 4.878458 47 H 5.844300 9.637782 11.410760 3.492092 8.893833 48 H 4.842046 7.791264 9.955838 3.492745 7.269580 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870944 2.486006 0.000000 16 C 3.155084 3.098698 1.395176 3.813427 4.486559 17 C 3.570393 3.635378 1.396259 3.628659 4.915839 18 C 3.672381 4.449960 5.905582 4.275584 2.218705 19 C 4.435442 4.400203 2.450311 4.832735 5.824575 20 C 4.744294 4.800129 2.441084 4.681987 6.168738 21 C 4.896119 2.530898 3.609357 6.111032 5.431390 22 C 3.910863 4.571912 6.187062 4.756922 2.436326 23 C 5.069567 5.082653 2.795979 5.174598 6.526041 24 C 4.938461 5.579195 7.045040 5.325989 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169017 6.680404 8.326431 6.619278 4.728363 27 C 5.218687 5.878821 7.078278 5.346779 4.120637 28 C 7.360434 7.819827 9.434184 7.689397 5.975593 29 C 6.581058 7.144558 8.348132 6.620553 5.505769 30 C 7.542273 8.027818 9.448869 7.694546 6.305334 31 C 8.916429 9.353175 10.749386 8.998871 7.715491 32 H 1.094339 2.812406 2.633392 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149452 2.579392 34 H 2.762754 1.089947 2.829974 4.230686 3.124541 35 H 2.165274 4.184999 3.537890 1.091003 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440917 37 H 2.162968 4.699321 4.008184 1.093023 2.718731 38 H 3.220052 2.409675 2.727008 3.781531 3.745986 39 H 3.761994 3.869227 2.130359 3.645888 4.943600 40 H 5.145098 5.084898 3.426300 5.607383 6.464664 41 H 5.629053 5.707711 3.426358 5.391035 7.026958 42 H 5.086389 2.870333 3.919251 6.387170 5.615864 43 H 4.944812 5.449419 7.188720 5.797049 3.496168 44 H 6.481070 4.457969 5.010570 7.275184 6.979245 45 H 6.356977 6.822003 8.582152 6.943212 4.859594 46 H 4.565194 5.319044 6.248837 4.562806 3.713247 47 H 8.300199 8.702555 10.410480 8.673884 6.872183 48 H 7.043915 7.602843 8.608951 6.935683 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640163 6.814387 0.000000 19 C 1.384617 2.782721 7.998742 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286232 6.826486 4.501796 4.967793 22 C 6.654401 7.289138 1.372955 8.007498 8.555839 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917179 7.797218 1.469653 9.267072 9.165121 25 C 4.877419 4.314689 7.252666 5.542758 5.040447 26 C 9.117276 9.143850 2.509714 10.483647 10.510488 27 C 8.133846 7.595217 2.481094 9.430976 8.962462 28 C 10.316534 10.141575 3.778457 11.674533 11.520307 29 C 9.454889 8.764010 3.760549 10.735049 10.120839 30 C 10.473354 9.976681 4.270776 11.794194 11.348863 31 C 11.819947 11.195606 5.699072 13.126084 12.557713 32 H 2.736678 3.856213 4.305583 3.967572 4.822941 33 H 4.135617 4.487370 3.628872 5.466149 5.742814 34 H 2.891524 4.123772 4.787380 4.167560 5.117469 35 H 4.548047 3.839403 4.089590 5.566277 4.988466 36 H 3.347005 3.002518 5.342233 4.128574 3.842477 37 H 4.527354 4.630580 4.294447 5.488998 5.574076 38 H 4.015309 2.893670 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650564 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676733 4.781625 7.099744 4.361685 5.342930 43 H 7.572966 8.328519 2.219775 8.915368 9.581945 44 H 5.763274 4.862505 7.957077 6.323613 5.493072 45 H 9.229266 9.525627 2.744174 10.600425 10.868418 46 H 7.384600 6.650033 2.668755 8.634070 8.002271 47 H 11.240558 11.164897 4.653919 12.608467 12.543416 48 H 9.804317 8.857175 4.628125 11.028169 10.178677 21 22 23 24 25 21 C 0.000000 22 C 6.865941 0.000000 23 C 5.039566 8.844992 0.000000 24 C 7.829411 2.537078 9.800736 0.000000 25 C 2.089262 7.654331 5.589874 7.957126 0.000000 26 C 8.832772 3.023226 11.093424 1.402929 9.031034 27 C 8.047244 3.775617 9.772185 1.402359 7.828966 28 C 9.883682 4.406634 12.200187 2.424391 9.869754 29 C 9.185653 4.956928 11.006848 2.425270 8.778069 30 C 10.048492 5.215271 12.166149 2.801317 9.758512 31 C 11.280542 6.619937 13.437472 4.229631 10.842262 32 H 4.931897 4.210328 4.841148 5.685563 6.023753 33 H 3.201079 3.814194 6.125397 4.662835 3.870506 34 H 2.644240 4.596453 5.107485 6.057158 4.134350 35 H 6.395065 4.866617 5.723306 4.890100 6.515648 36 H 6.130181 5.780572 4.312130 6.390248 6.560753 37 H 6.992286 4.638610 5.929278 5.349283 7.579682 38 H 3.676278 5.656430 5.115814 5.627075 3.138940 39 H 4.673796 7.271888 3.372226 7.419977 4.258834 40 H 5.013294 8.508949 2.162165 9.982538 6.291766 41 H 5.752793 9.428334 2.144642 9.837121 5.505507 42 H 1.081205 6.933262 5.137612 8.217338 3.149046 43 H 7.602583 1.080620 9.816387 2.947120 8.460731 44 H 3.135031 8.473596 6.176471 8.521321 1.081467 45 H 8.944351 2.725139 11.329628 2.165027 9.367761 46 H 7.483364 4.041558 8.876566 2.146431 7.165929 47 H 10.711987 5.065681 13.185180 3.407462 10.756223 48 H 9.545894 5.899336 11.167617 3.408631 8.920320 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137006 8.074140 7.515960 8.388965 33 H 5.702572 5.025321 6.817142 6.259669 7.062520 34 H 7.053615 6.555473 8.283013 7.861953 8.645550 35 H 6.244824 4.653664 7.180612 5.842829 7.012847 36 H 7.699449 6.337557 8.754498 7.578700 8.706227 37 H 6.537391 5.502706 7.626087 6.756138 7.725699 38 H 6.922996 5.327084 7.787113 6.402990 7.564491 39 H 8.795976 7.039727 9.685874 8.116147 9.387694 40 H 11.140768 10.253848 12.380367 11.585365 12.589237 41 H 11.208772 9.502705 12.145392 10.583291 11.865239 42 H 9.154038 8.591893 10.284682 9.786041 10.577644 43 H 2.914466 4.322623 4.250906 5.322126 5.296513 44 H 9.592899 8.246275 10.320229 9.075971 10.086429 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382831 3.255854 0.000000 34 H 10.009766 2.600642 1.779359 0.000000 35 H 8.253085 3.058782 4.262304 4.741959 0.000000 36 H 9.983812 2.497217 4.715086 4.522292 1.776201 37 H 9.031960 2.474114 4.856185 4.871233 1.774238 38 H 8.735314 4.031689 2.595586 3.460929 3.485529 39 H 10.537977 4.316344 4.524813 4.583190 3.536934 40 H 13.947794 4.492461 6.144168 4.647942 6.436534 41 H 13.011048 5.802901 6.595922 6.117686 5.550431 42 H 11.855553 4.892671 3.584226 2.543386 6.828137 43 H 6.630504 5.142561 4.653887 5.377228 5.923060 44 H 11.074391 6.955244 4.764883 5.186566 7.110753 45 H 4.579416 6.841225 5.856674 7.034494 6.728109 46 H 4.595268 5.568570 4.592209 6.086520 3.763787 47 H 2.674670 8.952493 7.678839 9.101148 8.210628 48 H 2.674656 8.044182 6.784348 8.412274 6.042161 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982934 4.816759 0.000000 39 H 3.162284 4.703714 2.407472 0.000000 40 H 4.931379 6.133371 6.047611 4.950174 0.000000 41 H 4.514428 6.282042 4.762392 2.499010 4.299208 42 H 6.394153 7.165910 4.506796 5.344440 4.653016 43 H 6.815860 5.598924 6.651026 8.332543 9.348810 44 H 7.244214 8.325855 3.662485 4.640549 7.107497 45 H 8.026937 6.781993 7.417742 9.289847 11.168924 46 H 5.484540 4.851618 4.468664 6.039639 9.508415 47 H 9.750022 8.557632 8.798365 10.735811 13.276500 48 H 7.809916 7.144209 6.524071 8.104356 11.935727 41 42 43 44 45 41 H 0.000000 42 H 6.217642 0.000000 43 H 10.473570 7.597258 0.000000 44 H 5.767386 4.166331 9.282293 0.000000 45 H 11.639441 9.143820 2.246343 10.011029 0.000000 46 H 8.494608 8.087706 4.795978 7.560020 4.296988 47 H 13.190862 11.066355 4.697619 11.212196 2.451832 48 H 10.536098 10.232352 6.345081 9.104334 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760300 0.0623271 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3981752499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.81D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000502 -0.000002881 -0.000001889 2 9 0.000000341 -0.000002220 -0.000000669 3 9 -0.000000099 0.000001169 -0.000000190 4 8 -0.000000182 0.000001351 0.000000628 5 7 -0.000000104 -0.000000959 0.000002697 6 7 0.000000051 -0.000000161 -0.000001311 7 7 -0.000000232 0.000000224 0.000003561 8 7 -0.000000285 -0.000001146 0.000004978 9 7 -0.000000301 0.000002440 -0.000000027 10 6 -0.000000080 0.000000121 0.000000045 11 6 0.000000166 -0.000000433 -0.000001563 12 6 0.000000092 -0.000001284 0.000001212 13 6 -0.000000039 0.000000265 0.000000081 14 6 0.000000032 0.000001025 -0.000002650 15 6 0.000000151 -0.000000995 -0.000001570 16 6 0.000000139 -0.000000771 -0.000000544 17 6 -0.000000222 0.000001785 0.000000349 18 6 0.000000261 -0.000001086 -0.000001325 19 6 0.000000118 -0.000000573 -0.000000440 20 6 -0.000000200 0.000002096 0.000000237 21 6 0.000000068 -0.000001832 0.000003474 22 6 0.000000363 -0.000002526 -0.000001677 23 6 -0.000000197 0.000000848 -0.000000074 24 6 0.000000104 -0.000000297 -0.000001110 25 6 -0.000000178 0.000000125 0.000004676 26 6 0.000000231 -0.000001114 -0.000001150 27 6 -0.000000112 0.000001220 -0.000000656 28 6 0.000000117 -0.000000404 -0.000000894 29 6 -0.000000227 0.000001942 -0.000000461 30 6 -0.000000143 0.000001107 -0.000000496 31 6 -0.000000160 0.000001904 -0.000000273 32 1 0.000000281 -0.000001264 -0.000001983 33 1 0.000000086 -0.000001423 0.000001331 34 1 0.000000241 -0.000002368 0.000000784 35 1 -0.000000105 0.000001911 -0.000002251 36 1 -0.000000003 0.000001431 -0.000002688 37 1 0.000000142 0.000000666 -0.000003802 38 1 -0.000000245 0.000001394 0.000001686 39 1 -0.000000374 0.000002675 0.000000614 40 1 0.000000217 -0.000001485 -0.000000767 41 1 -0.000000422 0.000003202 0.000000490 42 1 0.000000173 -0.000002906 0.000003112 43 1 0.000000506 -0.000003468 -0.000001853 44 1 -0.000000459 0.000001058 0.000005614 45 1 0.000000353 -0.000002315 -0.000001488 46 1 -0.000000189 0.000001859 -0.000000635 47 1 0.000000183 -0.000001056 -0.000000998 48 1 -0.000000357 0.000003146 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000038 Search for a local minimum. Step number 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 22 23 24 25 26 27 28 29 30 31 32 33 34 50 DE= -1.36D-11 DEPred=-1.11D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.65D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00186 0.00289 0.00315 0.00480 Eigenvalues --- 0.00556 0.00993 0.01245 0.01455 0.01501 Eigenvalues --- 0.01807 0.01926 0.01948 0.02063 0.02072 Eigenvalues --- 0.02120 0.02138 0.02158 0.02171 0.02182 Eigenvalues --- 0.02205 0.02210 0.02214 0.02227 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02478 Eigenvalues --- 0.02520 0.02550 0.02925 0.03897 0.04572 Eigenvalues --- 0.04876 0.04953 0.05542 0.05600 0.05660 Eigenvalues --- 0.05679 0.05886 0.06331 0.06529 0.07028 Eigenvalues --- 0.07389 0.08173 0.08981 0.09398 0.12408 Eigenvalues --- 0.14285 0.14704 0.15106 0.15732 0.15981 Eigenvalues --- 0.15998 0.16001 0.16006 0.16009 0.16018 Eigenvalues --- 0.16064 0.16077 0.16200 0.16644 0.16922 Eigenvalues --- 0.17778 0.18682 0.20173 0.21593 0.21980 Eigenvalues --- 0.22635 0.22804 0.23313 0.23769 0.23988 Eigenvalues --- 0.24269 0.24458 0.24782 0.24906 0.24969 Eigenvalues --- 0.25077 0.25753 0.25951 0.26566 0.27384 Eigenvalues --- 0.28344 0.29309 0.29960 0.30477 0.31330 Eigenvalues --- 0.31993 0.33045 0.34018 0.34452 0.34474 Eigenvalues --- 0.34533 0.34570 0.34792 0.35188 0.35349 Eigenvalues --- 0.35411 0.35423 0.35482 0.35521 0.35578 Eigenvalues --- 0.35634 0.35735 0.35895 0.36064 0.36527 Eigenvalues --- 0.36961 0.41264 0.41973 0.42556 0.42859 Eigenvalues --- 0.43063 0.43988 0.45368 0.45827 0.46381 Eigenvalues --- 0.46622 0.47181 0.47410 0.47659 0.47899 Eigenvalues --- 0.48927 0.49583 0.49968 0.50842 0.52208 Eigenvalues --- 0.53267 0.54421 0.56603 0.57115 0.61530 Eigenvalues --- 0.63502 0.66032 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.75875057D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24114 0.75886 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000045 0.000004 NO Predicted change in Energy=-3.114278D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701422 2.561188 2 9 0 -3.564263 -1.136274 1.728157 3 9 0 -6.998737 -1.092908 -1.443906 4 8 0 -0.864811 0.296729 -1.249750 5 7 0 -2.135865 2.031927 0.742658 6 7 0 1.551016 -1.019918 0.226960 7 7 0 -1.833838 2.740130 -0.365732 8 7 0 -3.515647 3.729803 0.759731 9 7 0 8.659648 0.911001 -1.678086 10 6 0 -1.554959 -0.206890 -0.135097 11 6 0 -0.884069 -1.560086 0.255044 12 6 0 -1.434239 0.798755 1.032637 13 6 0 -3.029956 -0.450575 -0.476175 14 6 0 -0.801550 -2.504408 -0.945375 15 6 0 0.479739 -1.381719 0.865176 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507836 -0.232066 -1.769784 18 6 0 2.650977 -0.965569 1.052781 19 6 0 -5.296982 -1.122450 0.166633 20 6 0 -4.838930 -0.442361 -2.115209 21 6 0 -3.140104 2.632441 1.397412 22 6 0 2.402167 -1.304316 2.359820 23 6 0 -5.712421 -0.884544 -1.134622 24 6 0 3.947829 -0.566672 0.488037 25 6 0 -2.691147 3.746055 -0.312358 26 6 0 5.110765 -0.517934 1.271246 27 6 0 4.033795 -0.223758 -0.869030 28 6 0 6.322874 -0.138956 0.720186 29 6 0 5.241045 0.156738 -1.431913 30 6 0 6.395014 0.201341 -0.638383 31 6 0 7.643407 0.592571 -1.211564 32 1 0 -1.525329 -2.012135 1.017944 33 1 0 -0.377088 1.029827 1.186992 34 1 0 -1.850448 0.392205 1.954305 35 1 0 -0.146623 -2.086744 -1.711479 36 1 0 -1.792540 -2.664976 -1.377570 37 1 0 -0.401309 -3.472354 -0.632989 38 1 0 -1.066612 1.250588 -1.305574 39 1 0 -2.801705 0.105710 -2.519916 40 1 0 -5.984015 -1.469506 0.929116 41 1 0 -5.197473 -0.269615 -3.123637 42 1 0 -3.552778 2.246325 2.319161 43 1 0 3.084785 -1.344096 3.196593 44 1 0 -2.712549 4.514141 -1.073381 45 1 0 5.075968 -0.779102 2.323662 46 1 0 3.135635 -0.260116 -1.475005 47 1 0 7.215956 -0.105135 1.334875 48 1 0 5.296496 0.420190 -2.482815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596249 4.267138 6.292363 0.000000 5 N 5.057351 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332280 8.711796 3.122571 4.813813 7 N 5.913858 4.733418 6.521566 2.773213 1.349556 8 N 7.137547 4.961745 6.344011 4.780266 2.187893 9 N 9.346056 12.853708 15.787827 9.553853 11.120233 10 C 3.849587 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655270 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080704 6.375420 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016275 4.302252 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254157 9.968281 4.388144 5.656413 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647157 21 C 5.939238 3.806903 6.069626 4.199997 1.340827 22 C 1.710502 6.002127 10.143472 5.124987 5.859989 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635042 11.128191 5.189111 6.620339 25 C 7.055359 5.363130 6.576572 4.013982 2.087973 26 C 4.698443 8.709031 12.423473 6.536559 7.700315 27 C 4.972832 8.081370 11.081636 4.940870 6.763902 28 C 6.072932 9.988300 13.529916 7.465473 8.732898 29 C 6.289788 9.444118 12.303415 6.110177 7.916054 30 C 6.761423 10.323610 13.480227 7.286147 8.833698 31 C 8.185746 11.715064 14.740665 8.513446 10.075957 32 H 2.767333 2.329976 6.071563 3.302964 4.099143 33 H 3.258816 3.891392 7.434639 2.590949 2.072422 34 H 3.393698 2.307499 6.344941 3.353590 2.058698 35 H 4.382832 4.941129 6.928981 2.531785 5.190696 36 H 4.786435 3.888634 5.438776 3.106238 5.164701 37 H 3.829611 4.586563 7.060128 3.847235 5.932807 38 H 5.193127 4.597705 6.379750 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846822 40 H 6.933461 2.569963 2.608202 5.837233 5.206059 41 H 8.351480 5.192145 2.596894 4.754383 5.442313 42 H 5.844878 3.433859 6.098014 4.874752 2.130485 43 H 2.445343 6.812440 11.102915 6.169407 6.683900 44 H 7.989801 6.364056 7.067368 4.607798 3.129209 45 H 4.428955 8.668090 12.652728 7.015664 7.900126 46 H 4.904738 7.477735 10.168579 4.045291 6.161185 47 H 6.771441 10.836560 14.517396 8.493561 9.611156 48 H 7.113937 9.933173 12.431474 6.284696 8.260834 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965254 2.252688 0.000000 9 N 7.608567 10.732251 12.732887 0.000000 10 C 3.230971 2.969157 4.488047 10.390797 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587259 2.425707 3.605244 10.452136 1.545800 13 C 4.669459 3.409325 4.386220 11.829848 1.533406 14 C 3.018716 5.376502 7.009928 10.085442 2.550052 15 C 1.298405 4.884405 6.488597 8.867675 2.553579 16 C 5.519580 4.296006 4.660024 12.929080 2.574573 17 C 5.495423 3.688846 4.700523 12.221402 2.546873 18 C 1.376535 5.988150 7.756265 6.861725 4.435825 19 C 6.849031 5.215008 5.202815 14.224114 3.864199 20 C 6.830134 4.713757 5.236728 13.573293 3.841973 21 C 6.059397 2.196954 1.323584 12.314877 3.594867 22 C 2.313965 6.459869 7.932413 7.769708 4.804977 23 C 7.391194 5.364034 5.450375 14.493988 4.329291 24 C 2.453224 6.715023 8.616089 5.392294 5.549632 25 C 6.403226 1.322767 1.352568 11.778933 4.116809 26 C 3.743573 7.843608 9.629118 4.830630 6.819562 27 C 2.828296 6.592955 8.676266 4.831228 5.636764 28 C 4.877499 8.717815 10.571914 3.509220 7.924416 29 C 4.213395 7.606880 9.708232 3.509466 6.928176 30 C 5.069972 8.615903 10.612539 2.590977 7.976341 31 C 6.464264 9.754261 11.758092 1.162663 9.295582 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973332 2.730972 4.162088 9.480790 2.159807 34 H 4.067895 3.300848 3.916562 11.132184 2.193589 35 H 2.788842 5.287386 7.161664 9.302580 2.828824 36 H 4.057104 5.499154 6.959192 11.051070 2.764484 37 H 3.250465 6.381107 7.969306 10.119632 3.498866 38 H 3.788908 1.921113 4.050898 9.739312 1.932029 39 H 5.268638 3.538000 4.939620 11.520407 2.709143 40 H 7.581018 6.051581 5.757981 15.063239 4.726869 41 H 7.571760 5.289484 5.822751 13.982248 4.712028 42 H 6.410488 3.226026 2.152651 12.919148 4.004114 43 H 3.358015 7.318737 8.674587 7.741256 5.824141 44 H 7.105961 2.102384 2.149524 11.944670 4.950608 45 H 4.108460 8.207511 9.828121 5.631447 7.095217 46 H 2.446426 5.909959 8.071744 5.650440 4.878509 47 H 5.844301 9.637757 11.410734 3.492092 8.893824 48 H 4.842047 7.791394 9.955979 3.492745 7.269625 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813423 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449969 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832730 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571907 6.187059 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938462 5.579214 7.045046 5.325983 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680395 8.326425 6.619287 4.728363 27 C 5.218688 5.878883 7.078302 5.346752 4.120638 28 C 7.360435 7.819829 9.434183 7.689400 5.975593 29 C 6.581059 7.144621 8.348157 6.620527 5.505770 30 C 7.542274 8.027852 9.448882 7.694534 6.305335 31 C 8.916430 9.353214 10.749401 8.998858 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124544 35 H 2.165274 4.185001 3.537886 1.091003 2.743819 36 H 2.170606 4.234962 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745984 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145097 5.084898 3.426300 5.607377 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615867 43 H 4.944812 5.449412 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979246 45 H 6.356977 6.821962 8.582134 6.943234 4.859594 46 H 4.565196 5.319137 6.248875 4.562760 3.713250 47 H 8.300200 8.702541 10.410472 8.673895 6.872183 48 H 7.043917 7.602928 8.608986 6.935645 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286229 6.826497 4.501794 4.967789 22 C 6.654401 7.289135 1.372955 8.007500 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917186 7.797221 1.469653 9.267078 9.165123 25 C 4.877419 4.314687 7.252674 5.542757 5.040444 26 C 9.117273 9.143843 2.509713 10.483645 10.510482 27 C 8.133867 7.595237 2.481094 9.430994 8.962478 28 C 10.316535 10.141572 3.778457 11.674534 11.520304 29 C 9.454912 8.764032 3.760549 10.735068 10.120856 30 C 10.473366 9.976690 4.270777 11.794204 11.348871 31 C 11.819961 11.195618 5.699072 13.126096 12.557723 32 H 2.736679 3.856217 4.305583 3.967574 4.822944 33 H 4.135616 4.487369 3.628884 5.466149 5.742814 34 H 2.891524 4.123771 4.787392 4.167560 5.117468 35 H 4.548042 3.839399 4.089588 5.566271 4.988461 36 H 3.346998 3.002519 5.342231 4.128567 3.842476 37 H 4.527351 4.630581 4.294443 5.488995 5.574076 38 H 4.015310 2.893670 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676731 4.781622 7.099757 4.361682 5.342926 43 H 7.572967 8.328515 2.219775 8.915369 9.581943 44 H 5.763274 4.862503 7.957085 6.323613 5.493070 45 H 9.229252 9.525609 2.744174 10.600413 10.868403 46 H 7.384632 6.650066 2.668756 8.634096 8.002297 47 H 11.240553 11.164888 4.653918 12.608463 12.543408 48 H 9.804348 8.857207 4.628125 11.028196 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039563 8.844992 0.000000 24 C 7.829437 2.537077 9.800740 0.000000 25 C 2.089262 7.654321 5.589872 7.957150 0.000000 26 C 8.832758 3.023225 11.093419 1.402929 9.031015 27 C 8.047327 3.775617 9.772201 1.402359 7.829058 28 C 9.883685 4.406632 12.200186 2.424391 9.869753 29 C 9.185742 4.956929 11.006865 2.425270 8.778170 30 C 10.048542 5.215271 12.166157 2.801318 9.758566 31 C 11.280600 6.619936 13.437483 4.229632 10.842326 32 H 4.931895 4.210328 4.841151 5.685563 6.023752 33 H 3.201079 3.814185 6.125397 4.662859 3.870505 34 H 2.644239 4.596451 5.107484 6.057178 4.134350 35 H 6.395065 4.866621 5.723300 4.890095 6.515650 36 H 6.130178 5.780575 4.312126 6.390243 6.560754 37 H 6.992285 4.638617 5.929276 5.349270 7.579683 38 H 3.676279 5.656419 5.115814 5.627085 3.138941 39 H 4.673793 7.271883 3.372226 7.419980 4.258831 40 H 5.013292 8.508952 2.162165 9.982544 6.291766 41 H 5.752789 9.428331 2.144642 9.837122 5.505503 42 H 1.081205 6.933259 5.137608 8.217364 3.149046 43 H 7.602575 1.080620 9.816387 2.947119 8.460719 44 H 3.135031 8.473585 6.176470 8.521345 1.081467 45 H 8.944294 2.725136 11.329615 2.165027 9.367695 46 H 7.483486 4.041560 8.876591 2.146432 7.166068 47 H 10.711966 5.065679 13.185174 3.407463 10.756194 48 H 9.546017 5.899337 11.167642 3.408631 8.920465 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702560 5.025395 6.817145 6.259742 7.062560 34 H 7.053609 6.555528 8.283017 7.862009 8.645583 35 H 6.244833 4.653636 7.180617 5.842802 7.012837 36 H 7.699456 6.337534 8.754502 7.578677 8.706217 37 H 6.537405 5.502657 7.626091 6.756089 7.725676 38 H 6.922980 5.327139 7.787107 6.403047 7.564517 39 H 8.795967 7.039747 9.685870 8.116169 9.387703 40 H 11.140767 10.253864 12.380369 11.585383 12.589247 41 H 11.208765 9.502718 12.145387 10.583306 11.865245 42 H 9.154028 8.591971 10.284687 9.786125 10.577693 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592878 8.246370 10.320226 9.076077 10.086485 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382876 3.255851 0.000000 34 H 10.009803 2.600639 1.779359 0.000000 35 H 8.253073 3.058782 4.262308 4.741960 0.000000 36 H 9.983800 2.497216 4.715088 4.522289 1.776201 37 H 9.031933 2.474114 4.856187 4.871233 1.774238 38 H 8.735345 4.031689 2.595586 3.460929 3.485531 39 H 10.537988 4.316348 4.524813 4.583189 3.536933 40 H 13.947807 4.492463 6.144167 4.647941 6.436527 41 H 13.011056 5.802905 6.595921 6.117685 5.550427 42 H 11.855609 4.892668 3.584226 2.543385 6.828136 43 H 6.630503 5.142561 4.653877 5.377224 5.923065 44 H 11.074459 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856626 7.034459 6.728131 46 H 4.595268 5.568568 4.592320 6.086601 3.763735 47 H 2.674670 8.952494 7.678823 9.101138 8.210640 48 H 2.674656 8.044179 6.784446 8.412350 6.042121 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162289 4.703716 2.407472 0.000000 40 H 4.931370 6.133367 6.047611 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394148 7.165908 4.506796 5.344437 4.653014 43 H 6.815863 5.598931 6.651014 8.332538 9.348813 44 H 7.244216 8.325856 3.662486 4.640546 7.107497 45 H 8.026957 6.782031 7.417700 9.289827 11.168914 46 H 5.484501 4.851539 4.468759 6.039675 9.508440 47 H 9.750032 8.557649 8.798345 10.735800 13.276497 48 H 7.809882 7.144140 6.524155 8.104391 11.935752 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473567 7.597253 0.000000 44 H 5.767383 4.166331 9.282279 0.000000 45 H 11.639425 9.143767 2.246339 10.010960 0.000000 46 H 8.494631 8.087818 4.795980 7.560165 4.296988 47 H 13.190852 11.066337 4.697616 11.212164 2.451832 48 H 10.536122 10.232467 6.345081 9.104491 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974732849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3408 488. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000479 -0.000002897 -0.000001934 2 9 0.000000302 -0.000002222 -0.000000753 3 9 -0.000000146 0.000001158 -0.000000196 4 8 -0.000000197 0.000001377 0.000000581 5 7 0.000000062 -0.000001020 0.000002566 6 7 0.000000077 -0.000000169 -0.000001280 7 7 -0.000000328 0.000000241 0.000003629 8 7 -0.000000211 -0.000000983 0.000004749 9 7 -0.000000283 0.000002479 -0.000000034 10 6 -0.000000038 0.000000079 0.000000061 11 6 0.000000165 -0.000000402 -0.000001514 12 6 0.000000054 -0.000001226 0.000001218 13 6 -0.000000047 0.000000291 0.000000024 14 6 0.000000024 0.000001004 -0.000002634 15 6 0.000000165 -0.000000979 -0.000001538 16 6 0.000000163 -0.000000807 -0.000000359 17 6 -0.000000233 0.000001766 0.000000320 18 6 0.000000234 -0.000001070 -0.000001328 19 6 0.000000107 -0.000000565 -0.000000434 20 6 -0.000000244 0.000002079 0.000000249 21 6 0.000000076 -0.000001913 0.000003553 22 6 0.000000395 -0.000002526 -0.000001717 23 6 -0.000000099 0.000000894 -0.000000141 24 6 0.000000087 -0.000000322 -0.000001071 25 6 -0.000000240 0.000000111 0.000004747 26 6 0.000000227 -0.000001139 -0.000001173 27 6 -0.000000106 0.000001250 -0.000000677 28 6 0.000000123 -0.000000434 -0.000000915 29 6 -0.000000204 0.000001985 -0.000000447 30 6 -0.000000119 0.000001118 -0.000000507 31 6 -0.000000224 0.000001860 -0.000000240 32 1 0.000000274 -0.000001273 -0.000001994 33 1 0.000000081 -0.000001414 0.000001336 34 1 0.000000236 -0.000002380 0.000000812 35 1 -0.000000091 0.000001921 -0.000002267 36 1 -0.000000015 0.000001432 -0.000002692 37 1 0.000000140 0.000000672 -0.000003801 38 1 -0.000000258 0.000001375 0.000001677 39 1 -0.000000360 0.000002671 0.000000613 40 1 0.000000211 -0.000001481 -0.000000754 41 1 -0.000000409 0.000003196 0.000000507 42 1 0.000000135 -0.000002925 0.000003203 43 1 0.000000511 -0.000003465 -0.000001846 44 1 -0.000000455 0.000001024 0.000005637 45 1 0.000000362 -0.000002345 -0.000001482 46 1 -0.000000191 0.000001881 -0.000000626 47 1 0.000000179 -0.000001077 -0.000000999 48 1 -0.000000370 0.000003171 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001525 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 0.000000025 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 51 DE= -9.09D-13 DEPred=-3.11D-11 R= 2.92D-02 Trust test= 2.92D-02 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00185 0.00283 0.00313 0.00478 Eigenvalues --- 0.00551 0.00993 0.01235 0.01451 0.01502 Eigenvalues --- 0.01807 0.01922 0.01934 0.02064 0.02072 Eigenvalues --- 0.02120 0.02138 0.02158 0.02171 0.02182 Eigenvalues --- 0.02202 0.02211 0.02214 0.02228 0.02239 Eigenvalues --- 0.02250 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02520 0.02557 0.02916 0.03912 0.04641 Eigenvalues --- 0.04858 0.04947 0.05529 0.05606 0.05643 Eigenvalues --- 0.05672 0.05878 0.06342 0.06542 0.07001 Eigenvalues --- 0.07377 0.08180 0.08995 0.09406 0.12373 Eigenvalues --- 0.14294 0.14703 0.15081 0.15726 0.15980 Eigenvalues --- 0.15998 0.16001 0.16006 0.16010 0.16018 Eigenvalues --- 0.16066 0.16073 0.16201 0.16658 0.16917 Eigenvalues --- 0.17794 0.18631 0.20079 0.21535 0.21993 Eigenvalues --- 0.22607 0.22806 0.23323 0.23809 0.23968 Eigenvalues --- 0.24266 0.24442 0.24778 0.24888 0.24971 Eigenvalues --- 0.25072 0.25728 0.25951 0.26566 0.27355 Eigenvalues --- 0.28335 0.29314 0.29713 0.30475 0.31290 Eigenvalues --- 0.32009 0.33035 0.34028 0.34451 0.34475 Eigenvalues --- 0.34533 0.34575 0.34792 0.35170 0.35320 Eigenvalues --- 0.35411 0.35425 0.35480 0.35523 0.35573 Eigenvalues --- 0.35628 0.35731 0.35901 0.36050 0.36560 Eigenvalues --- 0.36919 0.41301 0.41973 0.42508 0.42850 Eigenvalues --- 0.43064 0.43935 0.45318 0.45829 0.46375 Eigenvalues --- 0.46656 0.47179 0.47440 0.47660 0.47912 Eigenvalues --- 0.48900 0.49648 0.49922 0.51004 0.52146 Eigenvalues --- 0.53231 0.54454 0.56620 0.57166 0.61583 Eigenvalues --- 0.63544 0.66054 1.26723 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-9.95505534D-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: 0.62532 0.37468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 -0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 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0.00000 -3.14142 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.978695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701401 2.561198 2 9 0 -3.564267 -1.136278 1.728154 3 9 0 -6.998730 -1.092920 -1.443920 4 8 0 -0.864808 0.296734 -1.249741 5 7 0 -2.135875 2.031929 0.742660 6 7 0 1.551017 -1.019915 0.226964 7 7 0 -1.833841 2.740134 -0.365727 8 7 0 -3.515663 3.729800 0.759724 9 7 0 8.659650 0.910983 -1.678100 10 6 0 -1.554959 -0.206886 -0.135092 11 6 0 -0.884068 -1.560080 0.255053 12 6 0 -1.434246 0.798759 1.032643 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801547 -2.504404 -0.945365 15 6 0 0.479740 -1.381710 0.865184 16 6 0 -3.962326 -0.899062 0.459805 17 6 0 -3.507831 -0.232066 -1.769785 18 6 0 2.650979 -0.965562 1.052785 19 6 0 -5.296981 -1.122458 0.166624 20 6 0 -4.838923 -0.442365 -2.115215 21 6 0 -3.140121 2.632439 1.397407 22 6 0 2.402169 -1.304298 2.359827 23 6 0 -5.712416 -0.884552 -1.134632 24 6 0 3.947832 -0.566671 0.488037 25 6 0 -2.691154 3.746056 -0.312359 26 6 0 5.110774 -0.517960 1.271238 27 6 0 4.033791 -0.223737 -0.869025 28 6 0 6.322884 -0.138986 0.720173 29 6 0 5.241041 0.156755 -1.431911 30 6 0 6.395017 0.201332 -0.638390 31 6 0 7.643409 0.592557 -1.211575 32 1 0 -1.525326 -2.012129 1.017953 33 1 0 -0.377097 1.029834 1.187003 34 1 0 -1.850459 0.392208 1.954309 35 1 0 -0.146621 -2.086742 -1.711470 36 1 0 -1.792536 -2.664976 -1.377559 37 1 0 -0.401303 -3.472349 -0.632977 38 1 0 -1.066609 1.250592 -1.305566 39 1 0 -2.801699 0.105714 -2.519914 40 1 0 -5.984015 -1.469517 0.929105 41 1 0 -5.197463 -0.269618 -3.123643 42 1 0 -3.552800 2.246321 2.319152 43 1 0 3.084787 -1.344070 3.196600 44 1 0 -2.712554 4.514142 -1.073382 45 1 0 5.075983 -0.779147 2.323649 46 1 0 3.135625 -0.260075 -1.474993 47 1 0 7.215971 -0.105187 1.334855 48 1 0 5.296487 0.420224 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596243 4.267137 6.292363 0.000000 5 N 5.057346 3.612345 6.180062 2.931923 0.000000 6 N 2.560017 5.332283 8.711794 3.122569 4.813820 7 N 5.913849 4.733421 6.521570 2.773213 1.349556 8 N 7.137543 4.961748 6.344007 4.780264 2.187893 9 N 9.346056 12.853714 15.787821 9.553852 11.120249 10 C 3.849584 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655266 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917914 4.080698 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968281 4.388141 5.656421 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133873 4.647155 21 C 5.939236 3.806905 6.069621 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124981 5.859990 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128190 5.189108 6.620350 25 C 7.055353 5.363134 6.576574 4.013981 2.087973 26 C 4.698444 8.709043 12.423476 6.536562 7.700341 27 C 4.972832 8.081370 11.081628 4.940861 6.763899 28 C 6.072932 9.988311 13.529918 7.465476 8.732925 29 C 6.289788 9.444119 12.303406 6.110169 7.916055 30 C 6.761423 10.323616 13.480223 7.286145 8.833713 31 C 8.185746 11.715070 14.740660 8.513444 10.075973 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258807 3.891392 7.434639 2.590950 2.072422 34 H 3.393697 2.307500 6.344940 3.353590 2.058699 35 H 4.382835 4.941123 6.928973 2.531787 5.190697 36 H 4.786437 3.888624 5.438769 3.106243 5.164700 37 H 3.829616 4.586557 7.060125 3.847236 5.932807 38 H 5.193119 4.597706 6.379752 0.976568 2.439066 39 H 6.457740 4.491118 4.495504 2.324085 3.846819 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351482 5.192145 2.596894 4.754383 5.442310 42 H 5.844879 3.433859 6.098006 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169400 6.683899 44 H 7.989793 6.364061 7.067372 4.607797 3.129209 45 H 4.428956 8.668107 12.652736 7.015671 7.900163 46 H 4.904738 7.477729 10.168566 4.045274 6.161167 47 H 6.771442 10.836575 14.517400 8.493566 9.611190 48 H 7.113937 9.933170 12.431462 6.284685 8.260826 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965262 2.252688 0.000000 9 N 7.608566 10.732263 12.732908 0.000000 10 C 3.230973 2.969157 4.488046 10.390800 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587268 2.425707 3.605244 10.452151 1.545800 13 C 4.669460 3.409327 4.386217 11.829848 1.533406 14 C 3.018712 5.376504 7.009926 10.085435 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553578 16 C 5.519581 4.296010 4.660024 12.929082 2.574573 17 C 5.495421 3.688847 4.700517 12.221397 2.546873 18 C 1.376535 5.988152 7.756274 6.861725 4.435826 19 C 6.849032 5.215012 5.202814 14.224114 3.864199 20 C 6.830132 4.713759 5.236721 13.573286 3.841973 21 C 6.059406 2.196954 1.323584 12.314899 3.594866 22 C 2.313965 6.459865 7.932416 7.769709 4.804976 23 C 7.391193 5.364038 5.450372 14.493984 4.329291 24 C 2.453224 6.715029 8.616103 5.392294 5.549634 25 C 6.403231 1.322767 1.352568 11.778949 4.116809 26 C 3.743572 7.843629 9.629151 4.830630 6.819570 27 C 2.828295 6.592947 8.676263 4.831228 5.636760 28 C 4.877499 8.717837 10.571948 3.509220 7.924424 29 C 4.213394 7.606875 9.708233 3.509466 6.928173 30 C 5.069971 8.615913 10.612558 2.590977 7.976344 31 C 6.464263 9.754272 11.758113 1.162663 9.295585 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973343 2.730970 4.162089 9.480809 2.159808 34 H 4.067905 3.300848 3.916563 11.132201 2.193589 35 H 2.788839 5.287387 7.161662 9.302573 2.828823 36 H 4.057102 5.499157 6.959189 11.051063 2.764484 37 H 3.250460 6.381108 7.969305 10.119621 3.498866 38 H 3.788908 1.921113 4.050896 9.739314 1.932030 39 H 5.268635 3.537999 4.939612 11.520400 2.709143 40 H 7.581020 6.051586 5.757982 15.063240 4.726869 41 H 7.571757 5.289485 5.822743 13.982238 4.712028 42 H 6.410499 3.226026 2.152651 12.919174 4.004111 43 H 3.358015 7.318729 8.674588 7.741257 5.824139 44 H 7.105964 2.102384 2.149524 11.944683 4.950608 45 H 4.108459 8.207543 9.828167 5.631447 7.095230 46 H 2.446425 5.909934 8.071722 5.650440 4.878498 47 H 5.844300 9.637786 11.410779 3.492092 8.893835 48 H 4.842046 7.791380 9.955968 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571909 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579226 7.045047 5.325979 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680417 8.326431 6.619277 4.728363 27 C 5.218687 5.878883 7.078296 5.346752 4.120638 28 C 7.360434 7.819851 9.434189 7.689391 5.975593 29 C 6.581058 7.144624 8.348152 6.620526 5.505770 30 C 7.542273 8.027866 9.448882 7.694528 6.305335 31 C 8.916429 9.353228 10.749401 8.998851 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387163 5.615872 43 H 4.944812 5.449412 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821992 8.582144 6.943221 4.859594 46 H 4.565195 5.319125 6.248864 4.562767 3.713249 47 H 8.300199 8.702569 10.410480 8.673882 6.872183 48 H 7.043915 7.602925 8.608977 6.935647 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286223 6.826508 4.501792 4.967783 22 C 6.654405 7.289134 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917189 7.797219 1.469653 9.267079 9.165121 25 C 4.877421 4.314685 7.252679 5.542760 5.040443 26 C 9.117281 9.143845 2.509713 10.483652 10.510483 27 C 8.133864 7.595228 2.481094 9.430989 8.962468 28 C 10.316542 10.141573 3.778457 11.674540 11.520304 29 C 9.454909 8.764022 3.760549 10.735064 10.120846 30 C 10.473368 9.976686 4.270776 11.794205 11.348866 31 C 11.819963 11.195613 5.699072 13.126096 12.557717 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628893 5.466149 5.742813 34 H 2.891523 4.123770 4.787403 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988455 36 H 3.346990 3.002520 5.342229 4.128558 3.842475 37 H 4.527347 4.630582 4.294438 5.488990 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781614 7.099771 4.361676 5.342916 43 H 7.572971 8.328514 2.219775 8.915374 9.581943 44 H 5.763278 4.862503 7.957087 6.323618 5.493070 45 H 9.229265 9.525616 2.744174 10.600424 10.868409 46 H 7.384623 6.650052 2.668756 8.634087 8.002283 47 H 11.240564 11.164892 4.653919 12.608472 12.543410 48 H 9.804341 8.857194 4.628125 11.028187 10.178689 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829453 2.537077 9.800739 0.000000 25 C 2.089262 7.654319 5.589873 7.957159 0.000000 26 C 8.832791 3.023226 11.093423 1.402929 9.031041 27 C 8.047326 3.775617 9.772193 1.402359 7.829049 28 C 9.883719 4.406633 12.200189 2.424391 9.869780 29 C 9.185746 4.956929 11.006857 2.425270 8.778166 30 C 10.048562 5.215271 12.166154 2.801317 9.758579 31 C 11.280622 6.619937 13.437479 4.229631 10.842340 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201080 3.814185 6.125397 4.662874 3.870505 34 H 2.644240 4.596458 5.107483 6.057192 4.134350 35 H 6.395063 4.866622 5.723293 4.890091 6.515650 36 H 6.130174 5.780575 4.312120 6.390239 6.560754 37 H 6.992283 4.638618 5.929273 5.349263 7.579683 38 H 3.676277 5.656412 5.115816 5.627084 3.138940 39 H 4.673786 7.271881 3.372226 7.419975 4.258827 40 H 5.013291 8.508957 2.162165 9.982547 6.291770 41 H 5.752781 9.428330 2.144642 9.837118 5.505500 42 H 1.081205 6.933268 5.137599 8.217383 3.149046 43 H 7.602578 1.080620 9.816389 2.947119 8.460714 44 H 3.135031 8.473580 6.176473 8.521351 1.081467 45 H 8.944340 2.725137 11.329623 2.165027 9.367733 46 H 7.483469 4.041559 8.876578 2.146432 7.166042 47 H 10.712009 5.065680 13.185179 3.407463 10.756231 48 H 9.546011 5.899337 11.167630 3.408631 8.920449 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702587 5.025398 6.817171 6.259749 7.062578 34 H 7.053634 6.555532 8.283042 7.862016 8.645599 35 H 6.244824 4.653637 7.180608 5.842801 7.012831 36 H 7.699448 6.337534 8.754493 7.578676 8.706211 37 H 6.537388 5.502659 7.626074 6.756088 7.725666 38 H 6.922988 5.327128 7.787115 6.403038 7.564518 39 H 8.795967 7.039736 9.685868 8.116157 9.387696 40 H 11.140775 10.253861 12.380376 11.585380 12.589249 41 H 11.208765 9.502707 12.145385 10.583294 11.865237 42 H 9.154064 8.591974 10.284724 9.786133 10.577716 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592901 8.246358 10.320251 9.076069 10.086495 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382894 3.255848 0.000000 34 H 10.009820 2.600637 1.779359 0.000000 35 H 8.253066 3.058782 4.262313 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522287 1.776201 37 H 9.031923 2.474114 4.856188 4.871233 1.774238 38 H 8.735346 4.031689 2.595585 3.460929 3.485532 39 H 10.537981 4.316352 4.524812 4.583188 3.536931 40 H 13.947808 4.492463 6.144167 4.647941 6.436519 41 H 13.011047 5.802909 6.595921 6.117684 5.550421 42 H 11.855634 4.892665 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653874 5.377230 5.923066 44 H 11.074471 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856660 7.034493 6.728119 46 H 4.595268 5.568568 4.592310 6.086594 3.763744 47 H 2.674670 8.952493 7.678855 9.101169 8.210628 48 H 2.674656 8.044179 6.784446 8.412350 6.042123 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407472 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394141 7.165905 4.506794 5.344428 4.653009 43 H 6.815864 5.598933 6.651005 8.332534 9.348820 44 H 7.244218 8.325856 3.662485 4.640543 7.107503 45 H 8.026945 6.782008 7.417714 9.289831 11.168927 46 H 5.484507 4.851552 4.468736 6.039658 9.508432 47 H 9.750021 8.557628 8.798358 10.735801 13.276508 48 H 7.809884 7.144145 6.524140 8.104375 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473566 7.597261 0.000000 44 H 5.767382 4.166331 9.282271 0.000000 45 H 11.639429 9.143816 2.246341 10.010996 0.000000 46 H 8.494615 8.087805 4.795979 7.560135 4.296988 47 H 13.190852 11.066384 4.697617 11.212199 2.451832 48 H 10.536105 10.232465 6.345081 9.104471 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973830413 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000452 -0.000002893 -0.000001961 2 9 0.000000294 -0.000002237 -0.000000706 3 9 -0.000000135 0.000001158 -0.000000191 4 8 -0.000000204 0.000001348 0.000000541 5 7 -0.000000071 -0.000000977 0.000002763 6 7 0.000000089 -0.000000201 -0.000001274 7 7 -0.000000206 0.000000259 0.000003429 8 7 -0.000000116 -0.000001161 0.000004856 9 7 -0.000000243 0.000002490 -0.000000048 10 6 -0.000000002 -0.000000022 0.000000101 11 6 0.000000109 -0.000000336 -0.000001556 12 6 0.000000075 -0.000001306 0.000001230 13 6 -0.000000049 0.000000344 -0.000000021 14 6 0.000000038 0.000000997 -0.000002635 15 6 0.000000220 -0.000000980 -0.000001519 16 6 0.000000113 -0.000000811 -0.000000371 17 6 -0.000000204 0.000001752 0.000000342 18 6 0.000000179 -0.000001011 -0.000001335 19 6 0.000000100 -0.000000564 -0.000000450 20 6 -0.000000276 0.000002069 0.000000256 21 6 0.000000010 -0.000001837 0.000003569 22 6 0.000000405 -0.000002595 -0.000001697 23 6 -0.000000084 0.000000909 -0.000000127 24 6 0.000000101 -0.000000313 -0.000001078 25 6 -0.000000319 0.000000191 0.000004744 26 6 0.000000246 -0.000001122 -0.000001170 27 6 -0.000000073 0.000001250 -0.000000764 28 6 0.000000118 -0.000000379 -0.000001036 29 6 -0.000000089 0.000001954 -0.000000349 30 6 -0.000000018 0.000001168 -0.000000578 31 6 -0.000000463 0.000001782 -0.000000140 32 1 0.000000267 -0.000001291 -0.000001987 33 1 0.000000083 -0.000001385 0.000001332 34 1 0.000000243 -0.000002367 0.000000803 35 1 -0.000000095 0.000001926 -0.000002253 36 1 -0.000000013 0.000001431 -0.000002691 37 1 0.000000141 0.000000679 -0.000003801 38 1 -0.000000264 0.000001405 0.000001664 39 1 -0.000000350 0.000002663 0.000000600 40 1 0.000000220 -0.000001477 -0.000000759 41 1 -0.000000410 0.000003200 0.000000502 42 1 0.000000172 -0.000002888 0.000003136 43 1 0.000000525 -0.000003466 -0.000001841 44 1 -0.000000447 0.000001018 0.000005622 45 1 0.000000359 -0.000002318 -0.000001446 46 1 -0.000000194 0.000001850 -0.000000610 47 1 0.000000154 -0.000001050 -0.000000983 48 1 -0.000000384 0.000003141 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000031 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 52 DE= 1.77D-11 DEPred=-5.98D-12 R=-2.97D+00 Trust test=-2.97D+00 RLast= 5.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00184 0.00292 0.00314 0.00484 Eigenvalues --- 0.00562 0.00995 0.01245 0.01461 0.01504 Eigenvalues --- 0.01807 0.01926 0.01952 0.02064 0.02073 Eigenvalues --- 0.02120 0.02138 0.02158 0.02172 0.02182 Eigenvalues --- 0.02206 0.02211 0.02214 0.02231 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02520 0.02560 0.02922 0.03907 0.04582 Eigenvalues --- 0.04876 0.04954 0.05542 0.05607 0.05668 Eigenvalues --- 0.05693 0.05885 0.06368 0.06541 0.07026 Eigenvalues --- 0.07388 0.08183 0.08990 0.09402 0.12405 Eigenvalues --- 0.14259 0.14704 0.15092 0.15714 0.15981 Eigenvalues --- 0.15997 0.16001 0.16006 0.16009 0.16019 Eigenvalues --- 0.16063 0.16075 0.16201 0.16652 0.16925 Eigenvalues --- 0.17816 0.18678 0.20148 0.21567 0.21983 Eigenvalues --- 0.22631 0.22808 0.23311 0.23803 0.23984 Eigenvalues --- 0.24254 0.24452 0.24787 0.24906 0.24969 Eigenvalues --- 0.25079 0.25760 0.25956 0.26563 0.27382 Eigenvalues --- 0.28340 0.29316 0.29942 0.30509 0.31365 Eigenvalues --- 0.31994 0.33036 0.34024 0.34452 0.34473 Eigenvalues --- 0.34534 0.34570 0.34792 0.35188 0.35362 Eigenvalues --- 0.35412 0.35422 0.35481 0.35523 0.35578 Eigenvalues --- 0.35636 0.35742 0.35896 0.36066 0.36531 Eigenvalues --- 0.36966 0.41214 0.41950 0.42551 0.42862 Eigenvalues --- 0.43055 0.43976 0.45379 0.45839 0.46379 Eigenvalues --- 0.46633 0.47183 0.47430 0.47661 0.47906 Eigenvalues --- 0.48923 0.49648 0.49944 0.50864 0.52205 Eigenvalues --- 0.53259 0.54410 0.56625 0.57152 0.61559 Eigenvalues --- 0.63500 0.66052 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.68944594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43504 0.56496 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 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3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-5.493218D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701418 2.561191 2 9 0 -3.564264 -1.136274 1.728156 3 9 0 -6.998735 -1.092911 -1.443910 4 8 0 -0.864810 0.296729 -1.249748 5 7 0 -2.135867 2.031928 0.742657 6 7 0 1.551016 -1.019917 0.226962 7 7 0 -1.833837 2.740130 -0.365732 8 7 0 -3.515649 3.729804 0.759726 9 7 0 8.659646 0.911001 -1.678089 10 6 0 -1.554959 -0.206889 -0.135096 11 6 0 -0.884069 -1.560085 0.255048 12 6 0 -1.434240 0.798756 1.032639 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801550 -2.504408 -0.945371 15 6 0 0.479739 -1.381717 0.865179 16 6 0 -3.962326 -0.899059 0.459808 17 6 0 -3.507834 -0.232067 -1.769784 18 6 0 2.650977 -0.965568 1.052783 19 6 0 -5.296982 -1.122452 0.166630 20 6 0 -4.838928 -0.442363 -2.115211 21 6 0 -3.140107 2.632442 1.397409 22 6 0 2.402168 -1.304313 2.359822 23 6 0 -5.712420 -0.884546 -1.134625 24 6 0 3.947829 -0.566672 0.488037 25 6 0 -2.691146 3.746055 -0.312361 26 6 0 5.110768 -0.517946 1.271243 27 6 0 4.033792 -0.223747 -0.869027 28 6 0 6.322877 -0.138968 0.720181 29 6 0 5.241042 0.156749 -1.431911 30 6 0 6.395014 0.201340 -0.638385 31 6 0 7.643406 0.592571 -1.211567 32 1 0 -1.525329 -2.012133 1.017948 33 1 0 -0.377090 1.029828 1.186995 34 1 0 -1.850451 0.392207 1.954306 35 1 0 -0.146623 -2.086746 -1.711475 36 1 0 -1.792540 -2.664977 -1.377565 37 1 0 -0.401308 -3.472354 -0.632983 38 1 0 -1.066610 1.250587 -1.305572 39 1 0 -2.801703 0.105710 -2.519915 40 1 0 -5.984015 -1.469508 0.929113 41 1 0 -5.197470 -0.269616 -3.123639 42 1 0 -3.552782 2.246327 2.319156 43 1 0 3.084786 -1.344091 3.196596 44 1 0 -2.712547 4.514140 -1.073385 45 1 0 5.075974 -0.779124 2.323656 46 1 0 3.135629 -0.260096 -1.474999 47 1 0 7.215961 -0.105156 1.334867 48 1 0 5.296490 0.420210 -2.482811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057351 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122570 4.813814 7 N 5.913857 4.733419 6.521568 2.773212 1.349556 8 N 7.137548 4.961747 6.344011 4.780265 2.187893 9 N 9.346055 12.853708 15.787824 9.553851 11.120233 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080702 6.375419 2.818336 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302252 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249069 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254158 9.968281 4.388143 5.656415 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939240 3.806905 6.069626 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124985 5.859990 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635044 11.128190 5.189109 6.620341 25 C 7.055359 5.363132 6.576574 4.013982 2.087973 26 C 4.698444 8.709035 12.423474 6.536560 7.700323 27 C 4.972832 8.081369 11.081633 4.940865 6.763896 28 C 6.072932 9.988303 13.529916 7.465474 8.732906 29 C 6.289788 9.444117 12.303411 6.110172 7.916048 30 C 6.761423 10.323611 13.480224 7.286144 8.833699 31 C 8.185746 11.715065 14.740662 8.513443 10.075957 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258815 3.891392 7.434639 2.590950 2.072422 34 H 3.393700 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941127 6.928978 2.531786 5.190696 36 H 4.786435 3.888630 5.438774 3.106239 5.164700 37 H 3.829612 4.586561 7.060127 3.847235 5.932807 38 H 5.193126 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844881 3.433861 6.098013 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169405 6.683900 44 H 7.989800 6.364059 7.067370 4.607797 3.129209 45 H 4.428956 8.668096 12.652731 7.015667 7.900140 46 H 4.904738 7.477731 10.168573 4.045282 6.161172 47 H 6.771442 10.836565 14.517398 8.493562 9.611167 48 H 7.113937 9.933170 12.431468 6.284689 8.260824 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608567 10.732249 12.732887 0.000000 10 C 3.230971 2.969157 4.488047 10.390796 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559950 12 C 3.587261 2.425707 3.605244 10.452138 1.545800 13 C 4.669459 3.409326 4.386220 11.829846 1.533406 14 C 3.018715 5.376502 7.009928 10.085441 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519580 4.296007 4.660026 12.929079 2.574573 17 C 5.495422 3.688846 4.700522 12.221398 2.546873 18 C 1.376535 5.988150 7.756267 6.861725 4.435825 19 C 6.849031 5.215009 5.202816 14.224112 3.864199 20 C 6.830133 4.713758 5.236727 13.573289 3.841973 21 C 6.059398 2.196954 1.323584 12.314878 3.594867 22 C 2.313965 6.459869 7.932414 7.769709 4.804977 23 C 7.391193 5.364036 5.450375 14.493985 4.329291 24 C 2.453224 6.715022 8.616091 5.392294 5.549632 25 C 6.403226 1.322767 1.352568 11.778931 4.116809 26 C 3.743573 7.843614 9.629128 4.830630 6.819564 27 C 2.828296 6.592946 8.676259 4.831227 5.636761 28 C 4.877499 8.717820 10.571923 3.509220 7.924418 29 C 4.213394 7.606872 9.708225 3.509466 6.928173 30 C 5.069971 8.615902 10.612540 2.590977 7.976341 31 C 6.464263 9.754259 11.758092 1.162663 9.295582 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973334 2.730971 4.162088 9.480793 2.159808 34 H 4.067897 3.300848 3.916562 11.132187 2.193589 35 H 2.788841 5.287386 7.161664 9.302578 2.828824 36 H 4.057104 5.499154 6.959191 11.051069 2.764484 37 H 3.250464 6.381107 7.969306 10.119631 3.498866 38 H 3.788907 1.921113 4.050897 9.739309 1.932030 39 H 5.268637 3.537999 4.939618 11.520403 2.709143 40 H 7.581019 6.051583 5.757983 15.063238 4.726869 41 H 7.571758 5.289485 5.822749 13.982243 4.712028 42 H 6.410490 3.226026 2.152651 12.919151 4.004113 43 H 3.358015 7.318735 8.674588 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944666 4.950608 45 H 4.108460 8.207524 9.828138 5.631447 7.095222 46 H 2.446425 5.909943 8.071729 5.650440 4.878503 47 H 5.844300 9.637766 11.410748 3.492092 8.893828 48 H 4.842047 7.791381 9.955966 3.492745 7.269620 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526042 24 C 4.938461 5.579217 7.045045 5.325982 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680402 8.326427 6.619283 4.728364 27 C 5.218688 5.878879 7.078298 5.346754 4.120638 28 C 7.360435 7.819836 9.434185 7.689397 5.975593 29 C 6.581059 7.144618 8.348153 6.620528 5.505770 30 C 7.542273 8.027854 9.448881 7.694533 6.305335 31 C 8.916430 9.353215 10.749400 8.998857 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919248 6.387167 5.615869 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821974 8.582138 6.943229 4.859594 46 H 4.565195 5.319128 6.248869 4.562765 3.713249 47 H 8.300200 8.702550 10.410475 8.673891 6.872183 48 H 7.043916 7.602922 8.608981 6.935648 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286228 6.826500 4.501795 4.967788 22 C 6.654403 7.289135 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797220 1.469654 9.267078 9.165122 25 C 4.877420 4.314686 7.252675 5.542759 5.040445 26 C 9.117276 9.143844 2.509713 10.483647 10.510482 27 C 8.133865 7.595232 2.481094 9.430991 8.962473 28 C 10.316537 10.141572 3.778457 11.674536 11.520303 29 C 9.454909 8.764027 3.760549 10.735065 10.120851 30 C 10.473366 9.976688 4.270776 11.794203 11.348868 31 C 11.819961 11.195615 5.699072 13.126095 12.557720 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628886 5.466149 5.742813 34 H 2.891524 4.123771 4.787395 4.167559 5.117467 35 H 4.548040 3.839398 4.089588 5.566268 4.988460 36 H 3.346996 3.002519 5.342230 4.128564 3.842475 37 H 4.527349 4.630581 4.294442 5.488993 5.574076 38 H 4.015310 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781620 7.099761 4.361682 5.342924 43 H 7.572968 8.328515 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957084 6.323615 5.493070 45 H 9.229257 9.525612 2.744174 10.600417 10.868405 46 H 7.384627 6.650059 2.668756 8.634091 8.002291 47 H 11.240557 11.164889 4.653918 12.608466 12.543409 48 H 9.804344 8.857200 4.628125 11.028191 10.178697 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039563 8.844993 0.000000 24 C 7.829440 2.537077 9.800739 0.000000 25 C 2.089262 7.654321 5.589873 7.957151 0.000000 26 C 8.832769 3.023225 11.093421 1.402929 9.031023 27 C 8.047321 3.775617 9.772197 1.402359 7.829048 28 C 9.883695 4.406633 12.200187 2.424391 9.869760 29 C 9.185737 4.956929 11.006861 2.425270 8.778161 30 C 10.048544 5.215271 12.166155 2.801317 9.758565 31 C 11.280602 6.619936 13.437480 4.229631 10.842324 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814186 6.125397 4.662862 3.870505 34 H 2.644239 4.596454 5.107484 6.057182 4.134350 35 H 6.395064 4.866621 5.723298 4.890094 6.515650 36 H 6.130177 5.780575 4.312124 6.390242 6.560754 37 H 6.992285 4.638617 5.929275 5.349269 7.579683 38 H 3.676278 5.656417 5.115815 5.627084 3.138940 39 H 4.673791 7.271883 3.372226 7.419978 4.258830 40 H 5.013294 8.508954 2.162165 9.982545 6.291769 41 H 5.752787 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933262 5.137607 8.217368 3.149046 43 H 7.602577 1.080620 9.816388 2.947119 8.460718 44 H 3.135031 8.473584 6.176472 8.521344 1.081467 45 H 8.944311 2.725137 11.329619 2.165027 9.367710 46 H 7.483473 4.041560 8.876585 2.146432 7.166051 47 H 10.711979 5.065680 13.185176 3.407462 10.756206 48 H 9.546007 5.899337 11.167636 3.408630 8.920450 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388965 33 H 5.702569 5.025392 6.817152 6.259740 7.062563 34 H 7.053618 6.555526 8.283025 7.862008 8.645586 35 H 6.244830 4.653638 7.180614 5.842804 7.012836 36 H 7.699454 6.337535 8.754499 7.578678 8.706216 37 H 6.537399 5.502661 7.626086 6.756092 7.725675 38 H 6.922983 5.327132 7.787109 6.403040 7.564515 39 H 8.795967 7.039742 9.685869 8.116163 9.387699 40 H 11.140769 10.253862 12.380371 11.585381 12.589247 41 H 11.208765 9.502713 12.145386 10.583300 11.865241 42 H 9.154039 8.591967 10.284697 9.786122 10.577697 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592885 8.246359 10.320232 9.076066 10.086483 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382879 3.255850 0.000000 34 H 10.009806 2.600639 1.779359 0.000000 35 H 8.253072 3.058782 4.262309 4.741961 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031932 2.474114 4.856187 4.871233 1.774238 38 H 8.735342 4.031689 2.595586 3.460929 3.485531 39 H 10.537984 4.316349 4.524812 4.583189 3.536932 40 H 13.947806 4.492463 6.144168 4.647941 6.436524 41 H 13.011052 5.802906 6.595921 6.117685 5.550425 42 H 11.855612 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653877 5.377227 5.923065 44 H 11.074456 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856639 7.034472 6.728126 46 H 4.595268 5.568568 4.592311 6.086594 3.763741 47 H 2.674669 8.952494 7.678834 9.101148 8.210636 48 H 2.674656 8.044179 6.784440 8.412346 6.042124 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931367 6.133364 6.047612 4.950174 0.000000 41 H 4.514429 6.282043 4.762392 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344434 4.653014 43 H 6.815863 5.598931 6.651012 8.332537 9.348816 44 H 7.244216 8.325856 3.662485 4.640545 7.107500 45 H 8.026952 6.782022 7.417707 9.289829 11.168919 46 H 5.484505 4.851548 4.468746 6.039667 9.508436 47 H 9.750029 8.557642 8.798349 10.735800 13.276501 48 H 7.809884 7.144146 6.524145 8.104383 11.935747 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473567 7.597256 0.000000 44 H 5.767383 4.166331 9.282277 0.000000 45 H 11.639427 9.143785 2.246340 10.010974 0.000000 46 H 8.494624 8.087807 4.795980 7.560146 4.296988 47 H 13.190852 11.066351 4.697616 11.212175 2.451832 48 H 10.536115 10.232459 6.345081 9.104473 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974786772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3657. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3657. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 0.000000465 -0.000002884 -0.000001935 2 9 0.000000315 -0.000002234 -0.000000685 3 9 -0.000000119 0.000001162 -0.000000190 4 8 -0.000000196 0.000001348 0.000000571 5 7 -0.000000084 -0.000000952 0.000002705 6 7 0.000000097 -0.000000179 -0.000001296 7 7 -0.000000209 0.000000255 0.000003507 8 7 -0.000000202 -0.000001144 0.000004913 9 7 -0.000000294 0.000002459 -0.000000029 10 6 -0.000000018 0.000000043 0.000000088 11 6 0.000000137 -0.000000379 -0.000001568 12 6 0.000000086 -0.000001295 0.000001214 13 6 -0.000000036 0.000000318 -0.000000001 14 6 0.000000035 0.000001008 -0.000002648 15 6 0.000000191 -0.000000982 -0.000001514 16 6 0.000000110 -0.000000798 -0.000000426 17 6 -0.000000213 0.000001769 0.000000338 18 6 0.000000213 -0.000001054 -0.000001342 19 6 0.000000095 -0.000000567 -0.000000454 20 6 -0.000000256 0.000002074 0.000000256 21 6 0.000000030 -0.000001859 0.000003541 22 6 0.000000389 -0.000002550 -0.000001691 23 6 -0.000000116 0.000000883 -0.000000110 24 6 0.000000107 -0.000000308 -0.000001083 25 6 -0.000000246 0.000000141 0.000004698 26 6 0.000000207 -0.000001130 -0.000001166 27 6 -0.000000120 0.000001235 -0.000000695 28 6 0.000000098 -0.000000426 -0.000000891 29 6 -0.000000223 0.000001960 -0.000000436 30 6 -0.000000098 0.000001131 -0.000000529 31 6 -0.000000184 0.000001884 -0.000000261 32 1 0.000000271 -0.000001284 -0.000001979 33 1 0.000000085 -0.000001405 0.000001334 34 1 0.000000241 -0.000002371 0.000000797 35 1 -0.000000102 0.000001918 -0.000002248 36 1 -0.000000009 0.000001432 -0.000002688 37 1 0.000000141 0.000000674 -0.000003800 38 1 -0.000000261 0.000001397 0.000001682 39 1 -0.000000358 0.000002670 0.000000609 40 1 0.000000222 -0.000001480 -0.000000762 41 1 -0.000000413 0.000003200 0.000000500 42 1 0.000000167 -0.000002890 0.000003124 43 1 0.000000518 -0.000003462 -0.000001848 44 1 -0.000000454 0.000001043 0.000005615 45 1 0.000000359 -0.000002339 -0.000001476 46 1 -0.000000186 0.000001875 -0.000000613 47 1 0.000000188 -0.000001071 -0.000000992 48 1 -0.000000369 0.000003166 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 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 0.000000012 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 53 DE= -3.87D-11 DEPred=-5.49D-12 R= 7.04D+00 Trust test= 7.04D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00185 0.00284 0.00313 0.00479 Eigenvalues --- 0.00551 0.00993 0.01237 0.01458 0.01501 Eigenvalues --- 0.01807 0.01927 0.01937 0.02064 0.02073 Eigenvalues --- 0.02120 0.02138 0.02158 0.02171 0.02182 Eigenvalues --- 0.02203 0.02212 0.02214 0.02232 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02520 0.02568 0.02920 0.03909 0.04629 Eigenvalues --- 0.04864 0.04948 0.05534 0.05607 0.05666 Eigenvalues --- 0.05671 0.05881 0.06358 0.06552 0.07020 Eigenvalues --- 0.07388 0.08180 0.08991 0.09406 0.12384 Eigenvalues --- 0.14272 0.14722 0.15081 0.15704 0.15980 Eigenvalues --- 0.15997 0.16001 0.16006 0.16010 0.16019 Eigenvalues --- 0.16067 0.16076 0.16201 0.16660 0.16911 Eigenvalues --- 0.17788 0.18640 0.20128 0.21551 0.21990 Eigenvalues --- 0.22620 0.22817 0.23319 0.23796 0.23980 Eigenvalues --- 0.24270 0.24457 0.24787 0.24898 0.24970 Eigenvalues --- 0.25077 0.25754 0.25961 0.26569 0.27358 Eigenvalues --- 0.28343 0.29311 0.29852 0.30481 0.31314 Eigenvalues --- 0.32002 0.33044 0.34036 0.34452 0.34475 Eigenvalues --- 0.34534 0.34576 0.34792 0.35176 0.35325 Eigenvalues --- 0.35412 0.35424 0.35480 0.35523 0.35575 Eigenvalues --- 0.35632 0.35743 0.35900 0.36061 0.36554 Eigenvalues --- 0.36940 0.41280 0.41958 0.42522 0.42862 Eigenvalues --- 0.43070 0.43964 0.45335 0.45838 0.46361 Eigenvalues --- 0.46630 0.47182 0.47436 0.47662 0.47908 Eigenvalues --- 0.48905 0.49651 0.49906 0.50905 0.52178 Eigenvalues --- 0.53249 0.54434 0.56618 0.57153 0.61568 Eigenvalues --- 0.63509 0.66083 1.26705 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-2.45088231D-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: 0.93092 0.06908 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001291 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.092294D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701395 2.561197 2 9 0 -3.564267 -1.136283 1.728151 3 9 0 -6.998728 -1.092921 -1.443924 4 8 0 -0.864809 0.296740 -1.249739 5 7 0 -2.135879 2.031928 0.742666 6 7 0 1.551019 -1.019914 0.226962 7 7 0 -1.833846 2.740137 -0.365719 8 7 0 -3.515670 3.729798 0.759733 9 7 0 8.659655 0.910968 -1.678103 10 6 0 -1.554960 -0.206884 -0.135091 11 6 0 -0.884067 -1.560078 0.255051 12 6 0 -1.434249 0.798759 1.032647 13 6 0 -3.029954 -0.450574 -0.476175 14 6 0 -0.801545 -2.504400 -0.945369 15 6 0 0.479741 -1.381707 0.865182 16 6 0 -3.962326 -0.899064 0.459802 17 6 0 -3.507830 -0.232062 -1.769785 18 6 0 2.650980 -0.965559 1.052784 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838922 -0.442361 -2.115216 21 6 0 -3.140126 2.632436 1.397414 22 6 0 2.402170 -1.304293 2.359826 23 6 0 -5.712415 -0.884552 -1.134635 24 6 0 3.947833 -0.566670 0.488036 25 6 0 -2.691160 3.746057 -0.312350 26 6 0 5.110772 -0.517944 1.271241 27 6 0 4.033797 -0.223755 -0.869031 28 6 0 6.322883 -0.138974 0.720176 29 6 0 5.241048 0.156733 -1.431918 30 6 0 6.395020 0.201325 -0.638392 31 6 0 7.643414 0.592546 -1.211577 32 1 0 -1.525325 -2.012129 1.017951 33 1 0 -0.377100 1.029835 1.187007 34 1 0 -1.850461 0.392206 1.954312 35 1 0 -0.146620 -2.086734 -1.711473 36 1 0 -1.792534 -2.664972 -1.377563 37 1 0 -0.401300 -3.472345 -0.632983 38 1 0 -1.066611 1.250598 -1.305561 39 1 0 -2.801698 0.105721 -2.519913 40 1 0 -5.984014 -1.469524 0.929100 41 1 0 -5.197462 -0.269612 -3.123645 42 1 0 -3.552805 2.246315 2.319157 43 1 0 3.084787 -1.344065 3.196600 44 1 0 -2.712561 4.514145 -1.073371 45 1 0 5.075977 -0.779115 2.323655 46 1 0 3.135634 -0.260105 -1.475003 47 1 0 7.215967 -0.105162 1.334861 48 1 0 5.296497 0.420186 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596240 4.267137 6.292363 0.000000 5 N 5.057341 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122570 4.813824 7 N 5.913845 4.733422 6.521570 2.773213 1.349556 8 N 7.137539 4.961748 6.344007 4.780264 2.187893 9 N 9.346055 12.853718 15.787824 9.553857 11.120262 10 C 3.849582 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655262 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080696 6.375414 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254163 9.968282 4.388141 5.656423 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939232 3.806905 6.069621 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124979 5.859988 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128190 5.189110 6.620356 25 C 7.055348 5.363134 6.576573 4.013981 2.087973 26 C 4.698444 8.709042 12.423475 6.536560 7.700337 27 C 4.972832 8.081376 11.081632 4.940869 6.763917 28 C 6.072932 9.988311 13.529917 7.465475 8.732924 29 C 6.289788 9.444125 12.303410 6.110178 7.916074 30 C 6.761423 10.323620 13.480224 7.286149 8.833723 31 C 8.185746 11.715074 14.740662 8.513449 10.075984 32 H 2.767335 2.329973 6.071566 3.302965 4.099141 33 H 3.258802 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941122 6.928971 2.531787 5.190697 36 H 4.786439 3.888622 5.438768 3.106244 5.164700 37 H 3.829620 4.586556 7.060124 3.847237 5.932807 38 H 5.193116 4.597706 6.379752 0.976568 2.439066 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844875 3.433859 6.098005 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169398 6.683897 44 H 7.989788 6.364061 7.067371 4.607797 3.129209 45 H 4.428955 8.668103 12.652733 7.015665 7.900150 46 H 4.904738 7.477737 10.168571 4.045289 6.161195 47 H 6.771441 10.836574 14.517399 8.493563 9.611185 48 H 7.113937 9.933177 12.431467 6.284697 8.260853 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608567 10.732277 12.732925 0.000000 10 C 3.230975 2.969157 4.488046 10.390805 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587272 2.425707 3.605244 10.452160 1.545800 13 C 4.669461 3.409327 4.386217 11.829852 1.533406 14 C 3.018711 5.376504 7.009926 10.085432 2.550052 15 C 1.298405 4.884404 6.488599 8.867674 2.553578 16 C 5.519582 4.296010 4.660024 12.929086 2.574573 17 C 5.495422 3.688847 4.700516 12.221400 2.546873 18 C 1.376535 5.988154 7.756277 6.861725 4.435827 19 C 6.849032 5.215012 5.202814 14.224117 3.864199 20 C 6.830133 4.713759 5.236721 13.573288 3.841973 21 C 6.059410 2.196954 1.323584 12.314913 3.594866 22 C 2.313965 6.459863 7.932414 7.769709 4.804975 23 C 7.391193 5.364038 5.450371 14.493986 4.329291 24 C 2.453224 6.715034 8.616109 5.392294 5.549636 25 C 6.403235 1.322767 1.352569 11.778965 4.116809 26 C 3.743573 7.843624 9.629146 4.830630 6.819568 27 C 2.828296 6.592966 8.676284 4.831227 5.636768 28 C 4.877499 8.717836 10.571948 3.509220 7.924424 29 C 4.213395 7.606896 9.708256 3.509466 6.928181 30 C 5.069972 8.615924 10.612570 2.590977 7.976348 31 C 6.464263 9.754285 11.758128 1.162663 9.295590 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973348 2.730970 4.162089 9.480819 2.159808 34 H 4.067909 3.300848 3.916562 11.132210 2.193589 35 H 2.788838 5.287388 7.161662 9.302570 2.828823 36 H 4.057100 5.499157 6.959188 11.051060 2.764484 37 H 3.250457 6.381108 7.969305 10.119615 3.498866 38 H 3.788910 1.921113 4.050896 9.739322 1.932030 39 H 5.268636 3.537999 4.939612 11.520403 2.709143 40 H 7.581020 6.051586 5.757982 15.063243 4.726869 41 H 7.571757 5.289485 5.822742 13.982240 4.712028 42 H 6.410503 3.226026 2.152651 12.919188 4.004111 43 H 3.358015 7.318727 8.674585 7.741257 5.824138 44 H 7.105968 2.102384 2.149524 11.944701 4.950608 45 H 4.108460 8.207528 9.828151 5.631447 7.095224 46 H 2.446426 5.909965 8.071754 5.650440 4.878510 47 H 5.844300 9.637780 11.410772 3.492092 8.893833 48 H 4.842047 7.791410 9.956001 3.492745 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449980 5.905585 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431395 22 C 3.910863 4.571907 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579230 7.045048 5.325978 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680414 8.326430 6.619279 4.728364 27 C 5.218687 5.878898 7.078302 5.346746 4.120638 28 C 7.360435 7.819851 9.434188 7.689392 5.975593 29 C 6.581058 7.144639 8.348158 6.620520 5.505770 30 C 7.542273 8.027873 9.448885 7.694526 6.305335 31 C 8.916429 9.353236 10.749405 8.998848 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919243 6.387163 5.615872 43 H 4.944812 5.449410 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979245 45 H 6.356977 6.821982 8.582140 6.943227 4.859594 46 H 4.565195 5.319147 6.248873 4.562757 3.713250 47 H 8.300200 8.702565 10.410479 8.673885 6.872183 48 H 7.043916 7.602944 8.608986 6.935638 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286222 6.826511 4.501791 4.967782 22 C 6.654405 7.289133 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797220 1.469654 9.267081 9.165121 25 C 4.877421 4.314684 7.252681 5.542760 5.040443 26 C 9.117280 9.143844 2.509713 10.483651 10.510482 27 C 8.133869 7.595233 2.481094 9.430994 8.962472 28 C 10.316543 10.141572 3.778457 11.674540 11.520303 29 C 9.454914 8.764028 3.760549 10.735068 10.120850 30 C 10.473371 9.976689 4.270776 11.794207 11.348868 31 C 11.819967 11.195616 5.699072 13.126099 12.557719 32 H 2.736680 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487368 3.628896 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548034 3.839394 4.089586 5.566262 4.988454 36 H 3.346989 3.002520 5.342228 4.128556 3.842474 37 H 4.527346 4.630582 4.294437 5.488989 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781613 7.099774 4.361676 5.342916 43 H 7.572971 8.328513 2.219775 8.915374 9.581943 44 H 5.763278 4.862502 7.957089 6.323618 5.493070 45 H 9.229262 9.525612 2.744174 10.600421 10.868405 46 H 7.384631 6.650060 2.668756 8.634093 8.002290 47 H 11.240562 11.164890 4.653918 12.608470 12.543408 48 H 9.804349 8.857202 4.628125 11.028194 10.178696 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829458 2.537077 9.800740 0.000000 25 C 2.089262 7.654317 5.589873 7.957165 0.000000 26 C 8.832787 3.023225 11.093422 1.402930 9.031036 27 C 8.047346 3.775617 9.772197 1.402359 7.829071 28 C 9.883719 4.406633 12.200188 2.424391 9.869779 29 C 9.185766 4.956929 11.006861 2.425270 8.778189 30 C 10.048573 5.215271 12.166157 2.801317 9.758591 31 C 11.280635 6.619936 13.437481 4.229631 10.842355 32 H 4.931892 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814184 6.125396 4.662879 3.870505 34 H 2.644239 4.596457 5.107483 6.057196 4.134350 35 H 6.395063 4.866623 5.723291 4.890090 6.515650 36 H 6.130173 5.780576 4.312119 6.390238 6.560754 37 H 6.992283 4.638619 5.929272 5.349260 7.579683 38 H 3.676277 5.656410 5.115816 5.627087 3.138940 39 H 4.673785 7.271880 3.372226 7.419976 4.258826 40 H 5.013292 8.508958 2.162165 9.982549 6.291770 41 H 5.752780 9.428330 2.144642 9.837118 5.505500 42 H 1.081205 6.933267 5.137599 8.217388 3.149046 43 H 7.602576 1.080620 9.816389 2.947119 8.460711 44 H 3.135031 8.473578 6.176473 8.521357 1.081467 45 H 8.944326 2.725137 11.329620 2.165027 9.367717 46 H 7.483497 4.041560 8.876584 2.146432 7.166075 47 H 10.712003 5.065680 13.185178 3.407462 10.756224 48 H 9.546040 5.899337 11.167636 3.408630 8.920483 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702584 5.025415 6.817171 6.259766 7.062587 34 H 7.053632 6.555545 8.283042 7.862029 8.645606 35 H 6.244826 4.653631 7.180609 5.842795 7.012829 36 H 7.699450 6.337529 8.754494 7.578671 8.706209 37 H 6.537391 5.502647 7.626075 6.756077 7.725661 38 H 6.922985 5.327142 7.787114 6.403052 7.564525 39 H 8.795965 7.039741 9.685868 8.116163 9.387699 40 H 11.140774 10.253865 12.380377 11.585385 12.589252 41 H 11.208763 9.502711 12.145384 10.583298 11.865239 42 H 9.154061 8.591992 10.284724 9.786152 10.577727 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592896 8.246381 10.320250 9.076094 10.086508 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382904 3.255848 0.000000 34 H 10.009828 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262314 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522286 1.776201 37 H 9.031917 2.474114 4.856189 4.871233 1.774238 38 H 8.735354 4.031689 2.595585 3.460929 3.485533 39 H 10.537984 4.316353 4.524812 4.583188 3.536931 40 H 13.947811 4.492464 6.144168 4.647941 6.436517 41 H 13.011049 5.802910 6.595920 6.117684 5.550420 42 H 11.855647 4.892664 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653872 5.377229 5.923067 44 H 11.074487 6.955243 4.764882 5.186565 7.110755 45 H 4.579416 6.841227 5.856648 7.034484 6.728124 46 H 4.595268 5.568567 4.592336 6.086612 3.763732 47 H 2.674670 8.952493 7.678851 9.101165 8.210631 48 H 2.674656 8.044178 6.784468 8.412368 6.042114 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162296 4.703720 2.407472 0.000000 40 H 4.931358 6.133359 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394140 7.165904 4.506794 5.344427 4.653009 43 H 6.815865 5.598935 6.651003 8.332533 9.348821 44 H 7.244218 8.325857 3.662486 4.640542 7.107503 45 H 8.026950 6.782017 7.417705 9.289826 11.168924 46 H 5.484498 4.851534 4.468758 6.039667 9.508438 47 H 9.750024 8.557633 8.798353 10.735799 13.276507 48 H 7.809876 7.144129 6.524160 8.104384 11.935751 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473565 7.597260 0.000000 44 H 5.767381 4.166331 9.282269 0.000000 45 H 11.639425 9.143803 2.246340 10.010980 0.000000 46 H 8.494621 8.087831 4.795980 7.560169 4.296988 47 H 13.190850 11.066378 4.697616 11.212192 2.451832 48 H 10.536111 10.232491 6.345081 9.104507 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972103374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1915. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3351 2806. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000482 -0.000002888 -0.000001993 2 9 0.000000305 -0.000002233 -0.000000667 3 9 -0.000000146 0.000001164 -0.000000193 4 8 -0.000000204 0.000001363 0.000000546 5 7 -0.000000105 -0.000000917 0.000002733 6 7 0.000000060 -0.000000161 -0.000001302 7 7 -0.000000277 0.000000189 0.000003553 8 7 -0.000000230 -0.000001086 0.000004961 9 7 -0.000000302 0.000002476 -0.000000018 10 6 -0.000000034 -0.000000011 0.000000167 11 6 0.000000103 -0.000000321 -0.000001577 12 6 0.000000071 -0.000001278 0.000001231 13 6 -0.000000076 0.000000317 -0.000000044 14 6 0.000000040 0.000001003 -0.000002643 15 6 0.000000179 -0.000001005 -0.000001491 16 6 0.000000126 -0.000000785 -0.000000487 17 6 -0.000000161 0.000001750 0.000000410 18 6 0.000000232 -0.000001040 -0.000001281 19 6 0.000000098 -0.000000559 -0.000000439 20 6 -0.000000261 0.000002072 0.000000239 21 6 0.000000152 -0.000001966 0.000003521 22 6 0.000000387 -0.000002592 -0.000001685 23 6 -0.000000102 0.000000890 -0.000000092 24 6 0.000000125 -0.000000314 -0.000001083 25 6 -0.000000201 0.000000159 0.000004609 26 6 0.000000225 -0.000001131 -0.000001187 27 6 -0.000000112 0.000001242 -0.000000730 28 6 0.000000083 -0.000000424 -0.000000916 29 6 -0.000000200 0.000001962 -0.000000409 30 6 -0.000000081 0.000001146 -0.000000516 31 6 -0.000000210 0.000001861 -0.000000262 32 1 0.000000282 -0.000001290 -0.000001985 33 1 0.000000066 -0.000001399 0.000001332 34 1 0.000000259 -0.000002356 0.000000776 35 1 -0.000000100 0.000001918 -0.000002249 36 1 -0.000000005 0.000001431 -0.000002688 37 1 0.000000143 0.000000670 -0.000003803 38 1 -0.000000248 0.000001394 0.000001656 39 1 -0.000000361 0.000002655 0.000000600 40 1 0.000000220 -0.000001471 -0.000000760 41 1 -0.000000418 0.000003197 0.000000490 42 1 0.000000163 -0.000002866 0.000003134 43 1 0.000000521 -0.000003464 -0.000001857 44 1 -0.000000468 0.000001057 0.000005606 45 1 0.000000366 -0.000002340 -0.000001462 46 1 -0.000000192 0.000001870 -0.000000609 47 1 0.000000178 -0.000001063 -0.000000995 48 1 -0.000000372 0.000003175 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001525 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 0.000000026 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 54 DE= 2.59D-11 DEPred=-1.09D-12 R=-2.37D+01 Trust test=-2.37D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00187 0.00288 0.00314 0.00484 Eigenvalues --- 0.00561 0.00995 0.01239 0.01461 0.01503 Eigenvalues --- 0.01808 0.01926 0.01943 0.02064 0.02073 Eigenvalues --- 0.02119 0.02138 0.02159 0.02172 0.02182 Eigenvalues --- 0.02205 0.02212 0.02214 0.02234 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02520 0.02572 0.02916 0.03912 0.04622 Eigenvalues --- 0.04869 0.04951 0.05537 0.05607 0.05671 Eigenvalues --- 0.05695 0.05878 0.06402 0.06566 0.07009 Eigenvalues --- 0.07388 0.08182 0.08999 0.09404 0.12386 Eigenvalues --- 0.14256 0.14678 0.15073 0.15697 0.15981 Eigenvalues --- 0.15997 0.16001 0.16006 0.16011 0.16019 Eigenvalues --- 0.16069 0.16076 0.16201 0.16658 0.16926 Eigenvalues --- 0.17816 0.18649 0.20084 0.21528 0.21991 Eigenvalues --- 0.22614 0.22805 0.23314 0.23822 0.23982 Eigenvalues --- 0.24254 0.24451 0.24788 0.24899 0.24971 Eigenvalues --- 0.25076 0.25750 0.25960 0.26566 0.27379 Eigenvalues --- 0.28315 0.29315 0.29796 0.30506 0.31399 Eigenvalues --- 0.32002 0.33008 0.34041 0.34452 0.34474 Eigenvalues --- 0.34535 0.34575 0.34788 0.35185 0.35345 Eigenvalues --- 0.35412 0.35425 0.35481 0.35523 0.35580 Eigenvalues --- 0.35635 0.35749 0.35901 0.36065 0.36553 Eigenvalues --- 0.36922 0.41265 0.41940 0.42511 0.42861 Eigenvalues --- 0.43060 0.43944 0.45333 0.45846 0.46378 Eigenvalues --- 0.46599 0.47170 0.47447 0.47661 0.47909 Eigenvalues --- 0.48930 0.49548 0.49889 0.50906 0.52176 Eigenvalues --- 0.53253 0.54424 0.56597 0.57150 0.61542 Eigenvalues --- 0.63473 0.66043 1.26719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.46047872D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.52973727D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006665 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D5 -2.81055 -0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 -0.98478 D11 1.10153 0.00000 0.00000 0.00000 0.00000 1.10153 D12 -3.12226 0.00000 0.00000 0.00001 0.00001 -3.12225 D13 2.11189 0.00000 0.00000 0.00001 0.00001 2.11190 D14 -2.08498 0.00000 0.00000 0.00001 0.00001 -2.08497 D15 -0.02558 0.00000 0.00000 0.00001 0.00001 -0.02558 D16 -0.00528 -0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 0.00000 0.00000 -3.12407 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13755 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92398 0.00000 0.00000 0.00001 0.00001 -0.92397 D31 1.24452 0.00000 0.00000 0.00001 0.00001 1.24453 D32 -2.99043 0.00000 0.00000 0.00001 0.00001 -2.99042 D33 -2.99451 0.00000 0.00000 0.00001 0.00001 -2.99450 D34 -0.82601 0.00000 0.00000 0.00001 0.00001 -0.82600 D35 1.22223 0.00000 0.00000 0.00001 0.00001 1.22224 D36 1.17262 0.00000 0.00000 0.00001 0.00001 1.17264 D37 -2.94206 0.00000 0.00000 0.00001 0.00001 -2.94205 D38 -0.89382 0.00000 0.00000 0.00001 0.00001 -0.89381 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01066 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98605 D53 2.15951 -0.00000 0.00000 0.00001 0.00001 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06921 -0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 -0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91790 0.00000 0.00000 0.00004 0.00004 1.91794 D64 -1.25100 0.00000 0.00000 0.00004 0.00004 -1.25096 D65 -2.18513 0.00000 0.00000 0.00004 0.00004 -2.18509 D66 0.92916 0.00000 0.00000 0.00004 0.00004 0.92920 D67 -0.12001 0.00000 0.00000 0.00004 0.00004 -0.11997 D68 2.99428 0.00000 0.00000 0.00004 0.00004 2.99432 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13599 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00001 0.00001 3.13859 D87 -3.14017 -0.00000 0.00000 -0.00001 -0.00001 -3.14018 D88 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11889 -0.00000 0.00000 0.00005 0.00005 -3.11884 D90 0.02295 0.00000 0.00000 0.00006 0.00006 0.02301 D91 0.02155 0.00000 0.00000 0.00006 0.00006 0.02161 D92 -3.11979 0.00000 0.00000 0.00006 0.00006 -3.11973 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00001 0.00001 -3.14112 D102 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D104 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13983 D105 3.14139 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.203563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701465 2.561190 2 9 0 -3.564259 -1.136240 1.728173 3 9 0 -6.998747 -1.092897 -1.443875 4 8 0 -0.864809 0.296692 -1.249769 5 7 0 -2.135836 2.031930 0.742622 6 7 0 1.551008 -1.019926 0.226969 7 7 0 -1.833809 2.740113 -0.365781 8 7 0 -3.515600 3.729821 0.759679 9 7 0 8.659614 0.911093 -1.678064 10 6 0 -1.554955 -0.206904 -0.135105 11 6 0 -0.884076 -1.560101 0.255053 12 6 0 -1.434219 0.798755 1.032615 13 6 0 -3.029956 -0.450582 -0.476172 14 6 0 -0.801563 -2.504437 -0.945355 15 6 0 0.479733 -1.381738 0.865184 16 6 0 -3.962326 -0.899042 0.459823 17 6 0 -3.507840 -0.232091 -1.769782 18 6 0 2.650972 -0.965588 1.052788 19 6 0 -5.296985 -1.122427 0.166657 20 6 0 -4.838937 -0.442380 -2.115198 21 6 0 -3.140063 2.632465 1.397374 22 6 0 2.402167 -1.304355 2.359823 23 6 0 -5.712428 -0.884539 -1.134600 24 6 0 3.947820 -0.566674 0.488046 25 6 0 -2.691107 3.746048 -0.312417 26 6 0 5.110775 -0.518024 1.271232 27 6 0 4.033761 -0.223654 -0.868996 28 6 0 6.322878 -0.139022 0.720174 29 6 0 5.241005 0.156867 -1.431875 30 6 0 6.394992 0.201385 -0.638368 31 6 0 7.643379 0.592641 -1.211545 32 1 0 -1.525339 -2.012137 1.017958 33 1 0 -0.377066 1.029820 1.186961 34 1 0 -1.850427 0.392223 1.954291 35 1 0 -0.146631 -2.086789 -1.711463 36 1 0 -1.792553 -2.665002 -1.377550 37 1 0 -0.401330 -3.472384 -0.632957 38 1 0 -1.066602 1.250551 -1.305606 39 1 0 -2.801709 0.105667 -2.519923 40 1 0 -5.984018 -1.469464 0.929149 41 1 0 -5.197482 -0.269647 -3.123627 42 1 0 -3.552734 2.246368 2.319131 43 1 0 3.084785 -1.344139 3.196595 44 1 0 -2.712507 4.514122 -1.073452 45 1 0 5.075999 -0.779284 2.323626 46 1 0 3.135585 -0.259946 -1.474952 47 1 0 7.215975 -0.105270 1.334845 48 1 0 5.296436 0.420405 -2.482757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596268 4.267138 6.292362 0.000000 5 N 5.057382 3.612341 6.180066 2.931924 0.000000 6 N 2.560017 5.332270 8.711794 3.122565 4.813786 7 N 5.913890 4.733415 6.521567 2.773211 1.349556 8 N 7.137578 4.961744 6.344018 4.780266 2.187893 9 N 9.346056 12.853680 15.787814 9.553824 11.120150 10 C 3.849602 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087576 6.363476 2.390092 3.835011 12 C 3.655299 2.960588 6.377720 2.405321 1.448130 13 C 5.008303 2.369545 4.135253 2.417588 2.906506 14 C 3.917898 4.080712 6.375426 2.818332 5.020775 15 C 1.747011 4.142330 7.832167 3.016280 4.302250 16 C 5.222220 1.350345 3.589080 3.734581 3.465059 17 C 6.249075 3.613359 3.610213 2.745111 3.649707 18 C 2.535367 6.254148 9.968279 4.388147 5.656399 19 C 6.530140 2.332566 2.343219 4.864601 4.502729 20 C 7.395753 4.108254 2.353428 4.133871 4.647161 21 C 5.939268 3.806903 6.069634 4.199998 1.340826 22 C 1.710502 6.002123 10.143471 5.125001 5.860000 23 C 7.489816 3.587959 1.339283 4.990789 4.982144 24 C 3.975889 7.635028 11.128187 5.189104 6.620304 25 C 7.055392 5.363128 6.576575 4.013981 2.087973 26 C 4.698445 8.709030 12.423477 6.536575 7.700329 27 C 4.972831 8.081337 11.081619 4.940823 6.763793 28 C 6.072933 9.988293 13.529918 7.465479 8.732891 29 C 6.289787 9.444083 12.303396 6.110129 7.915938 30 C 6.761423 10.323587 13.480217 7.286125 8.833632 31 C 8.185746 11.715039 14.740653 8.513419 10.075880 32 H 2.767330 2.329978 6.071557 3.302964 4.099145 33 H 3.258852 3.891392 7.434640 2.590950 2.072422 34 H 3.393722 2.307499 6.344943 3.353590 2.058699 35 H 4.382820 4.941136 6.928991 2.531783 5.190695 36 H 4.786424 3.888646 5.438783 3.106231 5.164702 37 H 3.829587 4.586570 7.060131 3.847233 5.932807 38 H 5.193153 4.597704 6.379750 0.976568 2.439067 39 H 6.457751 4.491117 4.495504 2.324084 3.846827 40 H 6.933460 2.569963 2.608202 5.837233 5.206060 41 H 8.351484 5.192145 2.596894 4.754381 5.442317 42 H 5.844905 3.433861 6.098025 4.874753 2.130485 43 H 2.445343 6.812436 11.102914 6.169423 6.683915 44 H 7.989835 6.364054 7.067370 4.607797 3.129209 45 H 4.428958 8.668105 12.652742 7.015702 7.900194 46 H 4.904735 7.477688 10.168552 4.045208 6.161024 47 H 6.771443 10.836561 14.517403 8.493578 9.611177 48 H 7.113936 9.933127 12.431447 6.284625 8.260675 6 7 8 9 10 6 N 0.000000 7 N 5.093744 0.000000 8 N 6.965227 2.252688 0.000000 9 N 7.608565 10.732163 12.732779 0.000000 10 C 3.230961 2.969155 4.488048 10.390768 0.000000 11 C 2.494436 4.447388 5.929826 10.046181 1.559949 12 C 3.587234 2.425707 3.605244 10.452075 1.545800 13 C 4.669453 3.409324 4.386223 11.829824 1.533406 14 C 3.018726 5.376499 7.009930 10.085463 2.550051 15 C 1.298405 4.884404 6.488594 8.867673 2.553579 16 C 5.519573 4.296004 4.660026 12.929057 2.574573 17 C 5.495420 3.688848 4.700530 12.221383 2.546873 18 C 1.376535 5.988139 7.756248 6.861725 4.435821 19 C 6.849026 5.215007 5.202818 14.224094 3.864199 20 C 6.830132 4.713759 5.236736 13.573277 3.841973 21 C 6.059369 2.196954 1.323584 12.314781 3.594868 22 C 2.313965 6.459886 7.932424 7.769709 4.804984 23 C 7.391191 5.364035 5.450382 14.493972 4.329291 24 C 2.453224 6.714990 8.616049 5.392294 5.549620 25 C 6.403201 1.322767 1.352569 11.778829 4.116809 26 C 3.743572 7.843628 9.629134 4.830630 6.819570 27 C 2.828294 6.592838 8.676139 4.831227 5.636720 28 C 4.877498 8.717813 10.571904 3.509220 7.924416 29 C 4.213393 7.606753 9.708091 3.509466 6.928132 30 C 5.069970 8.615835 10.612457 2.590977 7.976317 31 C 6.464262 9.754180 11.757994 1.162663 9.295555 32 H 3.327770 4.959210 6.082592 10.933758 2.142263 33 H 2.973300 2.730972 4.162088 9.480720 2.159807 34 H 4.067870 3.300848 3.916562 11.132124 2.193589 35 H 2.788852 5.287382 7.161665 9.302599 2.828824 36 H 4.057112 5.499150 6.959195 11.051089 2.764483 37 H 3.250484 6.381104 7.969308 10.119674 3.498866 38 H 3.788897 1.921112 4.050897 9.739262 1.932030 39 H 5.268636 3.538003 4.939627 11.520389 2.709143 40 H 7.581013 6.051580 5.757983 15.063219 4.726869 41 H 7.571759 5.289487 5.822760 13.982235 4.712028 42 H 6.410460 3.226026 2.152651 12.919055 4.004115 43 H 3.358015 7.318757 8.674602 7.741258 5.824149 44 H 7.105937 2.102384 2.149524 11.944560 4.950607 45 H 4.108459 8.207588 9.828201 5.631447 7.095246 46 H 2.446424 5.909779 8.071560 5.650440 4.878439 47 H 5.844299 9.637786 11.410760 3.492092 8.893834 48 H 4.842045 7.791214 9.955783 3.492745 7.269563 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523989 2.526590 0.000000 14 C 1.529562 3.901756 3.066625 0.000000 15 C 1.504675 2.906166 3.870943 2.486006 0.000000 16 C 3.155084 3.098698 1.395176 3.813430 4.486558 17 C 3.570392 3.635378 1.396259 3.628659 4.915839 18 C 3.672382 4.449955 5.905581 4.275585 2.218705 19 C 4.435442 4.400203 2.450311 4.832737 5.824574 20 C 4.744293 4.800130 2.441084 4.681987 6.168738 21 C 4.896119 2.530898 3.609360 6.111033 5.431388 22 C 3.910863 4.571915 6.187063 4.756920 2.436326 23 C 5.069566 5.082654 2.795979 5.174599 6.526040 24 C 4.938461 5.579185 7.045037 5.325993 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169017 6.680404 8.326432 6.619277 4.728364 27 C 5.218687 5.878797 7.078269 5.346789 4.120637 28 C 7.360434 7.819821 9.434183 7.689398 5.975593 29 C 6.581057 7.144533 8.348123 6.620564 5.505769 30 C 7.542272 8.027801 9.448864 7.694552 6.305334 31 C 8.916428 9.353156 10.749380 8.998877 7.715491 32 H 1.094339 2.812407 2.633391 2.149607 2.107382 33 H 2.798785 1.093063 3.463441 4.149451 2.579391 34 H 2.762754 1.089947 2.829975 4.230686 3.124538 35 H 2.165274 4.184999 3.537892 1.091003 2.743818 36 H 2.170606 4.234963 2.692081 1.092994 3.440916 37 H 2.162968 4.699321 4.008184 1.093023 2.718731 38 H 3.220052 2.409676 2.727008 3.781530 3.745988 39 H 3.761993 3.869228 2.130359 3.645887 4.943600 40 H 5.145098 5.084899 3.426300 5.607386 6.464663 41 H 5.629052 5.707713 3.426358 5.391035 7.026958 42 H 5.086389 2.870333 3.919255 6.387172 5.615862 43 H 4.944812 5.449423 7.188722 5.797046 3.496168 44 H 6.481070 4.457969 5.010569 7.275183 6.979246 45 H 6.356977 6.822013 8.582157 6.943207 4.859595 46 H 4.565194 5.319009 6.248824 4.562822 3.713247 47 H 8.300199 8.702555 10.410481 8.673882 6.872183 48 H 7.043915 7.602809 8.608938 6.935697 6.136534 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640161 6.814387 0.000000 19 C 1.384617 2.782721 7.998740 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745218 4.286236 6.826479 4.501799 4.967797 22 C 6.654400 7.289140 1.372955 8.007498 8.555840 23 C 2.367541 2.385237 8.645096 1.386525 1.385663 24 C 7.917176 7.797217 1.469654 9.267069 9.165120 25 C 4.877418 4.314691 7.252662 5.542758 5.040449 26 C 9.117276 9.143852 2.509714 10.483647 10.510490 27 C 8.133837 7.595210 2.481094 9.430970 8.962457 28 C 10.316532 10.141575 3.778458 11.674532 11.520308 29 C 9.454880 8.764003 3.760549 10.735042 10.120833 30 C 10.473348 9.976677 4.270776 11.794189 11.348861 31 C 11.819940 11.195601 5.699071 13.126078 12.557710 32 H 2.736677 3.856211 4.305583 3.967570 4.822938 33 H 4.135617 4.487370 3.628866 5.466150 5.742815 34 H 2.891525 4.123773 4.787374 4.167561 5.117470 35 H 4.548050 3.839405 4.089591 5.566281 4.988469 36 H 3.347009 3.002517 5.342234 4.128578 3.842477 37 H 4.527356 4.630580 4.294450 5.489000 5.574076 38 H 4.015309 2.893670 4.928859 5.068996 4.213309 39 H 3.351918 1.084164 6.606329 3.866824 2.148128 40 H 2.152414 3.866107 8.650562 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676737 4.781630 7.099736 4.361690 5.342936 43 H 7.572966 8.328521 2.219775 8.915367 9.581947 44 H 5.763273 4.862506 7.957074 6.323613 5.493073 45 H 9.229270 9.525633 2.744175 10.600428 10.868423 46 H 7.384588 6.650022 2.668755 8.634060 8.002263 47 H 11.240558 11.164900 4.653919 12.608467 12.543419 48 H 9.804305 8.857164 4.628125 11.028159 10.178668 21 22 23 24 25 21 C 0.000000 22 C 6.865943 0.000000 23 C 5.039570 8.844992 0.000000 24 C 7.829397 2.537078 9.800735 0.000000 25 C 2.089262 7.654336 5.589875 7.957114 0.000000 26 C 8.832770 3.023227 11.093425 1.402929 9.031036 27 C 8.047210 3.775617 9.772180 1.402359 7.828930 28 C 9.883673 4.406634 12.200187 2.424391 9.869749 29 C 9.185616 4.956929 11.006842 2.425270 8.778029 30 C 10.048467 5.215272 12.166146 2.801317 9.758487 31 C 11.280513 6.619937 13.437468 4.229631 10.842232 32 H 4.931898 4.210328 4.841146 5.685564 6.023753 33 H 3.201078 3.814198 6.125398 4.662822 3.870506 34 H 2.644239 4.596454 5.107486 6.057147 4.134350 35 H 6.395065 4.866615 5.723309 4.890104 6.515648 36 H 6.130183 5.780570 4.312133 6.390251 6.560752 37 H 6.992287 4.638607 5.929279 5.349289 7.579682 38 H 3.676279 5.656436 5.115813 5.627071 3.138940 39 H 4.673800 7.271891 3.372226 7.419977 4.258836 40 H 5.013296 8.508947 2.162165 9.982535 6.291766 41 H 5.752798 9.428335 2.144642 9.837122 5.505509 42 H 1.081205 6.933262 5.137618 8.217323 3.149046 43 H 7.602586 1.080620 9.816386 2.947120 8.460739 44 H 3.135031 8.473603 6.176471 8.521310 1.081467 45 H 8.944364 2.725140 11.329632 2.165027 9.367779 46 H 7.483319 4.041558 8.876558 2.146431 7.165879 47 H 10.711985 5.065682 13.185181 3.407462 10.756226 48 H 9.545845 5.899337 11.167609 3.408631 8.920264 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137007 8.074140 7.515960 8.388966 33 H 5.702571 5.025291 6.817135 6.259638 7.062500 34 H 7.053613 6.555449 8.283006 7.861928 8.645533 35 H 6.244822 4.653675 7.180613 5.842840 7.012853 36 H 7.699448 6.337566 8.754499 7.578709 8.706232 37 H 6.537390 5.502725 7.626089 6.756158 7.725711 38 H 6.923001 5.327064 7.787112 6.402968 7.564480 39 H 8.795979 7.039720 9.685876 8.116139 9.387691 40 H 11.140767 10.253841 12.380365 11.585358 12.589231 41 H 11.208775 9.502701 12.145393 10.583286 11.865237 42 H 9.154034 8.591860 10.284671 9.786005 10.577619 43 H 2.914467 4.322623 4.250907 5.322127 5.296514 44 H 9.592903 8.246239 10.320225 9.075929 10.086404 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382809 3.255855 0.000000 34 H 10.009747 2.600644 1.779359 0.000000 35 H 8.253091 3.058782 4.262301 4.741959 0.000000 36 H 9.983818 2.497217 4.715085 4.522293 1.776201 37 H 9.031973 2.474113 4.856184 4.871234 1.774238 38 H 8.735300 4.031689 2.595587 3.460930 3.485528 39 H 10.537972 4.316342 4.524814 4.583191 3.536935 40 H 13.947788 4.492460 6.144168 4.647942 6.436537 41 H 13.011046 5.802898 6.595923 6.117688 5.550433 42 H 11.855523 4.892672 3.584225 2.543386 6.828139 43 H 6.630505 5.142561 4.653894 5.377229 5.923058 44 H 11.074360 6.955244 4.764884 5.186566 7.110752 45 H 4.579416 6.841225 5.856687 7.034502 6.728103 46 H 4.595268 5.568571 4.592167 6.086489 3.763805 47 H 2.674669 8.952493 7.678839 9.101146 8.210625 48 H 2.674656 8.044183 6.784309 8.412244 6.042176 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982931 4.816758 0.000000 39 H 3.162281 4.703712 2.407472 0.000000 40 H 4.931384 6.133373 6.047610 4.950174 0.000000 41 H 4.514427 6.282041 4.762392 2.499009 4.299208 42 H 6.394157 7.165912 4.506797 5.344444 4.653020 43 H 6.815857 5.598919 6.651034 8.332547 9.348808 44 H 7.244212 8.325854 3.662484 4.640551 7.107496 45 H 8.026932 6.781983 7.417756 9.289854 11.168925 46 H 5.484554 4.851647 4.468631 6.039628 9.508407 47 H 9.750020 8.557630 8.798370 10.735815 13.276499 48 H 7.809929 7.144235 6.524039 8.104345 11.935717 41 42 43 44 45 41 H 0.000000 42 H 6.217648 0.000000 43 H 10.473572 7.597259 0.000000 44 H 5.767388 4.166331 9.282302 0.000000 45 H 11.639446 9.143830 2.246345 10.011050 0.000000 46 H 8.494601 8.087663 4.795978 7.559968 4.296988 47 H 13.190865 11.066351 4.697620 11.212201 2.451832 48 H 10.536091 10.232306 6.345081 9.104276 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760297 0.0623272 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3984531243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3224 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3224 498. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000407 -0.000002881 -0.000001849 2 9 0.000000332 -0.000002215 -0.000000691 3 9 -0.000000067 0.000001172 -0.000000178 4 8 -0.000000158 0.000001313 0.000000625 5 7 0.000000021 -0.000001082 0.000002671 6 7 0.000000086 -0.000000157 -0.000001219 7 7 -0.000000245 0.000000362 0.000003443 8 7 -0.000000122 -0.000001163 0.000004821 9 7 -0.000000300 0.000002441 -0.000000028 10 6 -0.000000008 0.000000135 -0.000000036 11 6 0.000000204 -0.000000452 -0.000001539 12 6 0.000000113 -0.000001316 0.000001175 13 6 0.000000001 0.000000296 0.000000086 14 6 0.000000036 0.000001015 -0.000002664 15 6 0.000000267 -0.000000985 -0.000001611 16 6 0.000000124 -0.000000808 -0.000000356 17 6 -0.000000326 0.000001802 0.000000221 18 6 0.000000198 -0.000001073 -0.000001445 19 6 0.000000096 -0.000000576 -0.000000448 20 6 -0.000000213 0.000002083 0.000000273 21 6 -0.000000122 -0.000001654 0.000003475 22 6 0.000000400 -0.000002515 -0.000001721 23 6 -0.000000182 0.000000874 -0.000000173 24 6 0.000000081 -0.000000306 -0.000001094 25 6 -0.000000308 0.000000117 0.000004843 26 6 0.000000190 -0.000001115 -0.000001153 27 6 -0.000000102 0.000001222 -0.000000655 28 6 0.000000105 -0.000000400 -0.000000931 29 6 -0.000000194 0.000001932 -0.000000401 30 6 -0.000000135 0.000001118 -0.000000563 31 6 -0.000000195 0.000001895 -0.000000253 32 1 0.000000259 -0.000001266 -0.000001968 33 1 0.000000130 -0.000001428 0.000001330 34 1 0.000000201 -0.000002403 0.000000831 35 1 -0.000000103 0.000001924 -0.000002246 36 1 -0.000000021 0.000001431 -0.000002693 37 1 0.000000139 0.000000672 -0.000003797 38 1 -0.000000276 0.000001391 0.000001742 39 1 -0.000000349 0.000002683 0.000000618 40 1 0.000000215 -0.000001490 -0.000000756 41 1 -0.000000410 0.000003198 0.000000523 42 1 0.000000152 -0.000002939 0.000003164 43 1 0.000000534 -0.000003467 -0.000001827 44 1 -0.000000445 0.000000993 0.000005669 45 1 0.000000339 -0.000002324 -0.000001481 46 1 -0.000000189 0.000001860 -0.000000623 47 1 0.000000199 -0.000001057 -0.000000986 48 1 -0.000000360 0.000003143 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005669 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000043 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 55 DE= 2.73D-11 DEPred=-1.20D-11 R=-2.27D+00 Trust test=-2.27D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00187 0.00290 0.00313 0.00479 Eigenvalues --- 0.00557 0.00993 0.01243 0.01467 0.01501 Eigenvalues --- 0.01807 0.01931 0.01946 0.02064 0.02073 Eigenvalues --- 0.02119 0.02138 0.02159 0.02172 0.02183 Eigenvalues --- 0.02205 0.02212 0.02215 0.02237 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02477 Eigenvalues --- 0.02520 0.02581 0.02926 0.03898 0.04582 Eigenvalues --- 0.04882 0.04953 0.05543 0.05603 0.05665 Eigenvalues --- 0.05697 0.05886 0.06369 0.06566 0.07060 Eigenvalues --- 0.07405 0.08177 0.08980 0.09406 0.12416 Eigenvalues --- 0.14222 0.14696 0.15104 0.15685 0.15981 Eigenvalues --- 0.15996 0.16001 0.16006 0.16011 0.16020 Eigenvalues --- 0.16065 0.16079 0.16203 0.16672 0.16915 Eigenvalues --- 0.17776 0.18690 0.20189 0.21591 0.21980 Eigenvalues --- 0.22642 0.22808 0.23304 0.23758 0.24003 Eigenvalues --- 0.24266 0.24460 0.24799 0.24913 0.24969 Eigenvalues --- 0.25084 0.25779 0.25968 0.26562 0.27385 Eigenvalues --- 0.28358 0.29305 0.30096 0.30490 0.31336 Eigenvalues --- 0.31996 0.33041 0.34036 0.34454 0.34476 Eigenvalues --- 0.34535 0.34570 0.34791 0.35199 0.35351 Eigenvalues --- 0.35412 0.35422 0.35482 0.35523 0.35580 Eigenvalues --- 0.35638 0.35756 0.35902 0.36075 0.36538 Eigenvalues --- 0.36976 0.41221 0.41945 0.42550 0.42877 Eigenvalues --- 0.43066 0.44013 0.45367 0.45834 0.46372 Eigenvalues --- 0.46608 0.47186 0.47402 0.47660 0.47910 Eigenvalues --- 0.48953 0.49499 0.49915 0.50760 0.52166 Eigenvalues --- 0.53283 0.54398 0.56595 0.57126 0.61534 Eigenvalues --- 0.63449 0.66069 1.26641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-4.54529563D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23156 0.76844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 -0.00000 0.00000 -0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00047 0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 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0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00001 0.00000 0.00001 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 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D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-3.091903D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701437 2.561188 2 9 0 -3.564262 -1.136262 1.728162 3 9 0 -6.998740 -1.092904 -1.443896 4 8 0 -0.864810 0.296718 -1.249756 5 7 0 -2.135856 2.031928 0.742647 6 7 0 1.551013 -1.019920 0.226962 7 7 0 -1.833829 2.740124 -0.365747 8 7 0 -3.515632 3.729809 0.759717 9 7 0 8.659637 0.911030 -1.678079 10 6 0 -1.554958 -0.206894 -0.135100 11 6 0 -0.884072 -1.560091 0.255046 12 6 0 -1.434232 0.798755 1.032630 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801554 -2.504417 -0.945370 15 6 0 0.479737 -1.381726 0.865178 16 6 0 -3.962326 -0.899052 0.459813 17 6 0 -3.507837 -0.232074 -1.769783 18 6 0 2.650975 -0.965575 1.052783 19 6 0 -5.296983 -1.122442 0.166640 20 6 0 -4.838933 -0.442367 -2.115206 21 6 0 -3.140090 2.632449 1.397402 22 6 0 2.402167 -1.304330 2.359821 23 6 0 -5.712423 -0.884542 -1.134615 24 6 0 3.947826 -0.566672 0.488040 25 6 0 -2.691134 3.746053 -0.312375 26 6 0 5.110767 -0.517959 1.271243 27 6 0 4.033785 -0.223729 -0.869020 28 6 0 6.322875 -0.138973 0.720183 29 6 0 5.241033 0.156775 -1.431901 30 6 0 6.395007 0.201355 -0.638378 31 6 0 7.643398 0.592593 -1.211558 32 1 0 -1.525332 -2.012136 1.017948 33 1 0 -0.377081 1.029824 1.186982 34 1 0 -1.850441 0.392210 1.954301 35 1 0 -0.146625 -2.086758 -1.711475 36 1 0 -1.792544 -2.664984 -1.377565 37 1 0 -0.401315 -3.472363 -0.632980 38 1 0 -1.066609 1.250576 -1.305584 39 1 0 -2.801707 0.105697 -2.519918 40 1 0 -5.984016 -1.469492 0.929126 41 1 0 -5.197476 -0.269625 -3.123634 42 1 0 -3.552762 2.246338 2.319153 43 1 0 3.084785 -1.344112 3.196593 44 1 0 -2.712537 4.514135 -1.073402 45 1 0 5.075976 -0.779152 2.323652 46 1 0 3.135620 -0.260069 -1.474990 47 1 0 7.215960 -0.105171 1.334867 48 1 0 5.296479 0.420251 -2.482798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596255 4.267138 6.292363 0.000000 5 N 5.057361 3.612341 6.180063 2.931924 0.000000 6 N 2.560017 5.332276 8.711795 3.122569 4.813804 7 N 5.913869 4.733416 6.521565 2.773212 1.349556 8 N 7.137557 4.961744 6.344014 4.780267 2.187893 9 N 9.346056 12.853699 15.787823 9.553844 11.120206 10 C 3.849592 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390092 3.835011 12 C 3.655280 2.960588 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906505 14 C 3.917907 4.080707 6.375422 2.818334 5.020775 15 C 1.747011 4.142333 7.832168 3.016276 4.302251 16 C 5.222217 1.350345 3.589080 3.734581 3.465058 17 C 6.249070 3.613359 3.610212 2.745112 3.649705 18 C 2.535367 6.254154 9.968281 4.388145 5.656409 19 C 6.530139 2.332566 2.343219 4.864601 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647158 21 C 5.939248 3.806902 6.069629 4.199998 1.340826 22 C 1.710502 6.002126 10.143471 5.124991 5.859993 23 C 7.489815 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635038 11.128190 5.189109 6.620327 25 C 7.055370 5.363128 6.576573 4.013982 2.087973 26 C 4.698444 8.709030 12.423474 6.536563 7.700317 27 C 4.972832 8.081360 11.081631 4.940856 6.763869 28 C 6.072932 9.988297 13.529916 7.465474 8.732894 29 C 6.289788 9.444108 12.303410 6.110163 7.916019 30 C 6.761423 10.323603 13.480224 7.286140 8.833677 31 C 8.185746 11.715056 14.740661 8.513437 10.075932 32 H 2.767332 2.329977 6.071561 3.302964 4.099144 33 H 3.258828 3.891392 7.434639 2.590949 2.072422 34 H 3.393706 2.307499 6.344942 3.353590 2.058698 35 H 4.382828 4.941132 6.928984 2.531784 5.190696 36 H 4.786431 3.888638 5.438778 3.106236 5.164701 37 H 3.829603 4.586566 7.060129 3.847234 5.932807 38 H 5.193136 4.597704 6.379750 0.976568 2.439068 39 H 6.457744 4.491118 4.495504 2.324085 3.846824 40 H 6.933461 2.569963 2.608202 5.837233 5.206059 41 H 8.351481 5.192145 2.596894 4.754382 5.442315 42 H 5.844886 3.433860 6.098019 4.874753 2.130485 43 H 2.445343 6.812439 11.102915 6.169412 6.683905 44 H 7.989813 6.364054 7.067368 4.607798 3.129209 45 H 4.428956 8.668094 12.652732 7.015674 7.900143 46 H 4.904737 7.477721 10.168571 4.045268 6.161138 47 H 6.771442 10.836559 14.517398 8.493565 9.611159 48 H 7.113937 9.933159 12.431467 6.284675 8.260787 6 7 8 9 10 6 N 0.000000 7 N 5.093760 0.000000 8 N 6.965246 2.252688 0.000000 9 N 7.608566 10.732224 12.732852 0.000000 10 C 3.230968 2.969156 4.488048 10.390788 0.000000 11 C 2.494436 4.447389 5.929826 10.046182 1.559949 12 C 3.587251 2.425707 3.605244 10.452117 1.545800 13 C 4.669457 3.409324 4.386221 11.829841 1.533406 14 C 3.018719 5.376501 7.009929 10.085449 2.550052 15 C 1.298405 4.884405 6.488596 8.867674 2.553579 16 C 5.519578 4.296004 4.660025 12.929073 2.574573 17 C 5.495422 3.688846 4.700526 12.221396 2.546873 18 C 1.376535 5.988147 7.756260 6.861725 4.435824 19 C 6.849029 5.215006 5.202816 14.224108 3.864199 20 C 6.830134 4.713757 5.236732 13.573288 3.841973 21 C 6.059387 2.196954 1.323584 12.314846 3.594868 22 C 2.313965 6.459875 7.932416 7.769709 4.804979 23 C 7.391193 5.364034 5.450378 14.493983 4.329291 24 C 2.453224 6.715013 8.616076 5.392294 5.549628 25 C 6.403218 1.322767 1.352569 11.778901 4.116809 26 C 3.743573 7.843612 9.629120 4.830630 6.819563 27 C 2.828295 6.592921 8.676229 4.831228 5.636751 28 C 4.877499 8.717813 10.571908 3.509220 7.924415 29 C 4.213394 7.606843 9.708190 3.509466 6.928163 30 C 5.069971 8.615882 10.612513 2.590977 7.976334 31 C 6.464263 9.754236 11.758061 1.162663 9.295574 32 H 3.327769 4.959209 6.082591 10.933757 2.142264 33 H 2.973321 2.730972 4.162088 9.480768 2.159807 34 H 4.067886 3.300848 3.916562 11.132164 2.193589 35 H 2.788845 5.287384 7.161665 9.302585 2.828824 36 H 4.057107 5.499152 6.959194 11.051075 2.764484 37 H 3.250471 6.381106 7.969307 10.119645 3.498866 38 H 3.788904 1.921113 4.050898 9.739296 1.932030 39 H 5.268637 3.538001 4.939624 11.520401 2.709143 40 H 7.581017 6.051580 5.757981 15.063233 4.726869 41 H 7.571759 5.289485 5.822755 13.982244 4.712028 42 H 6.410478 3.226026 2.152651 12.919118 4.004114 43 H 3.358015 7.318744 8.674592 7.741257 5.824144 44 H 7.105954 2.102384 2.149524 11.944637 4.950608 45 H 4.108460 8.207532 9.828141 5.631447 7.095225 46 H 2.446425 5.909908 8.071691 5.650440 4.878489 47 H 5.844300 9.637763 11.410738 3.492092 8.893826 48 H 4.842046 7.791342 9.955921 3.492745 7.269607 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066623 0.000000 15 C 1.504675 2.906168 3.870944 2.486006 0.000000 16 C 3.155084 3.098697 1.395176 3.813425 4.486560 17 C 3.570393 3.635377 1.396259 3.628659 4.915838 18 C 3.672382 4.449965 5.905583 4.275583 2.218705 19 C 4.435442 4.400202 2.450311 4.832732 5.824575 20 C 4.744294 4.800129 2.441083 4.681986 6.168738 21 C 4.896119 2.530898 3.609358 6.111032 5.431391 22 C 3.910863 4.571910 6.187061 4.756924 2.436326 23 C 5.069567 5.082653 2.795979 5.174596 6.526041 24 C 4.938461 5.579205 7.045043 5.325986 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680396 8.326426 6.619285 4.728364 27 C 5.218688 5.878857 7.078292 5.346763 4.120638 28 C 7.360435 7.819825 9.434183 7.689400 5.975593 29 C 6.581058 7.144594 8.348147 6.620538 5.505770 30 C 7.542273 8.027836 9.448876 7.694540 6.305335 31 C 8.916429 9.353195 10.749394 8.998864 7.715492 32 H 1.094339 2.812405 2.633393 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149453 2.579393 34 H 2.762755 1.089947 2.829974 4.230685 3.124542 35 H 2.165274 4.185000 3.537888 1.091003 2.743818 36 H 2.170606 4.234963 2.692079 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781531 3.745985 39 H 3.761994 3.869227 2.130359 3.645889 4.943599 40 H 5.145097 5.084898 3.426300 5.607381 6.464665 41 H 5.629053 5.707711 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919252 6.387169 5.615865 43 H 4.944812 5.449416 7.188719 5.797051 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356977 6.821975 8.582140 6.943227 4.859594 46 H 4.565195 5.319100 6.248861 4.562777 3.713249 47 H 8.300200 8.702543 10.410474 8.673892 6.872183 48 H 7.043916 7.602893 8.608972 6.935660 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640165 6.814387 0.000000 19 C 1.384617 2.782721 7.998743 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286233 6.826491 4.501796 4.967793 22 C 6.654401 7.289136 1.372955 8.007499 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917183 7.797220 1.469654 9.267075 9.165122 25 C 4.877418 4.314688 7.252671 5.542756 5.040446 26 C 9.117273 9.143845 2.509714 10.483645 10.510484 27 C 8.133858 7.595229 2.481094 9.430987 8.962472 28 C 10.316534 10.141572 3.778457 11.674533 11.520305 29 C 9.454902 8.764023 3.760549 10.735060 10.120849 30 C 10.473360 9.976686 4.270776 11.794199 11.348868 31 C 11.819954 11.195612 5.699072 13.126090 12.557719 32 H 2.736679 3.856215 4.305583 3.967573 4.822942 33 H 4.135616 4.487369 3.628878 5.466149 5.742814 34 H 2.891524 4.123772 4.787385 4.167560 5.117469 35 H 4.548045 3.839401 4.089589 5.566274 4.988464 36 H 3.347002 3.002518 5.342232 4.128571 3.842476 37 H 4.527353 4.630580 4.294445 5.488997 5.574076 38 H 4.015309 2.893671 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650566 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676734 4.781626 7.099749 4.361686 5.342931 43 H 7.572966 8.328517 2.219775 8.915368 9.581944 44 H 5.763273 4.862505 7.957082 6.323612 5.493071 45 H 9.229257 9.525616 2.744174 10.600417 10.868408 46 H 7.384620 6.650054 2.668755 8.634086 8.002288 47 H 11.240554 11.164891 4.653918 12.608463 12.543410 48 H 9.804335 8.857195 4.628125 11.028185 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039566 8.844992 0.000000 24 C 7.829424 2.537078 9.800738 0.000000 25 C 2.089262 7.654326 5.589872 7.957139 0.000000 26 C 8.832759 3.023226 11.093421 1.402929 9.031019 27 C 8.047292 3.775617 9.772195 1.402359 7.829020 28 C 9.883679 4.406633 12.200186 2.424391 9.869750 29 C 9.185703 4.956929 11.006858 2.425270 8.778128 30 C 10.048517 5.215271 12.166154 2.801317 9.758541 31 C 11.280572 6.619937 13.437478 4.229631 10.842297 32 H 4.931896 4.210328 4.841149 5.685563 6.023752 33 H 3.201078 3.814190 6.125397 4.662847 3.870506 34 H 2.644239 4.596451 5.107485 6.057167 4.134350 35 H 6.395065 4.866619 5.723303 4.890098 6.515649 36 H 6.130180 5.780573 4.312128 6.390246 6.560753 37 H 6.992286 4.638614 5.929277 5.349276 7.579683 38 H 3.676279 5.656425 5.115814 5.627081 3.138941 39 H 4.673797 7.271886 3.372226 7.419979 4.258834 40 H 5.013293 8.508950 2.162165 9.982541 6.291765 41 H 5.752793 9.428333 2.144642 9.837122 5.505505 42 H 1.081205 6.933259 5.137613 8.217349 3.149046 43 H 7.602578 1.080620 9.816387 2.947119 8.460726 44 H 3.135031 8.473591 6.176470 8.521335 1.081467 45 H 8.944311 2.725137 11.329620 2.165027 9.367717 46 H 7.483437 4.041559 8.876581 2.146432 7.166014 47 H 10.711968 5.065680 13.185176 3.407462 10.756201 48 H 9.545966 5.899337 11.167632 3.408630 8.920407 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137005 8.074141 7.515959 8.388965 33 H 5.702561 5.025364 6.817140 6.259710 7.062541 34 H 7.053608 6.555504 8.283012 7.861984 8.645567 35 H 6.244830 4.653647 7.180616 5.842813 7.012842 36 H 7.699455 6.337543 8.754501 7.578686 8.706221 37 H 6.537402 5.502677 7.626091 6.756110 7.725687 38 H 6.922985 5.327117 7.787107 6.403023 7.564505 39 H 8.795970 7.039739 9.685871 8.116160 9.387699 40 H 11.140766 10.253857 12.380367 11.585376 12.589242 41 H 11.208768 9.502713 12.145389 10.583300 11.865243 42 H 9.154026 8.591937 10.284679 9.786088 10.577668 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592884 8.246332 10.320224 9.076034 10.086460 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382855 3.255853 0.000000 34 H 10.009785 2.600641 1.779359 0.000000 35 H 8.253078 3.058782 4.262306 4.741960 0.000000 36 H 9.983805 2.497217 4.715087 4.522291 1.776201 37 H 9.031945 2.474114 4.856186 4.871233 1.774238 38 H 8.735331 4.031689 2.595586 3.460930 3.485530 39 H 10.537983 4.316346 4.524813 4.583190 3.536933 40 H 13.947801 4.492462 6.144167 4.647942 6.436531 41 H 13.011053 5.802903 6.595922 6.117686 5.550429 42 H 11.855581 4.892669 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653883 5.377226 5.923062 44 H 11.074429 6.955244 4.764883 5.186565 7.110754 45 H 4.579416 6.841227 5.856641 7.034469 6.728124 46 H 4.595268 5.568568 4.592275 6.086568 3.763755 47 H 2.674669 8.952494 7.678825 9.101138 8.210636 48 H 2.674656 8.044180 6.784405 8.412318 6.042137 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982935 4.816759 0.000000 39 H 3.162286 4.703714 2.407472 0.000000 40 H 4.931375 6.133369 6.047611 4.950174 0.000000 41 H 4.514428 6.282042 4.762392 2.499009 4.299208 42 H 6.394152 7.165909 4.506797 5.344441 4.653017 43 H 6.815861 5.598927 6.651021 8.332541 9.348812 44 H 7.244215 8.325856 3.662486 4.640549 7.107495 45 H 8.026951 6.782019 7.417715 9.289834 11.168917 46 H 5.484516 4.851570 4.468722 6.039662 9.508430 47 H 9.750030 8.557645 8.798351 10.735804 13.276497 48 H 7.809895 7.144168 6.524121 8.104377 11.935742 41 42 43 44 45 41 H 0.000000 42 H 6.217643 0.000000 43 H 10.473568 7.597254 0.000000 44 H 5.767385 4.166331 9.282288 0.000000 45 H 11.639431 9.143781 2.246341 10.010984 0.000000 46 H 8.494622 8.087772 4.795980 7.560109 4.296988 47 H 13.190855 11.066336 4.697617 11.212172 2.451832 48 H 10.536113 10.232419 6.345081 9.104428 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977836694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 -0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3066 372. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 Conv=0.92D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000002907 -0.000001864 2 9 0.000000325 -0.000002230 -0.000000709 3 9 -0.000000067 0.000001170 -0.000000176 4 8 -0.000000167 0.000001343 0.000000550 5 7 0.000000185 -0.000001166 0.000002543 6 7 0.000000245 -0.000000130 -0.000001280 7 7 -0.000000296 0.000000339 0.000003493 8 7 -0.000000069 -0.000001025 0.000004616 9 7 -0.000000353 0.000002461 -0.000000002 10 6 0.000000036 0.000000107 0.000000019 11 6 0.000000158 -0.000000422 -0.000001558 12 6 0.000000050 -0.000001253 0.000001196 13 6 0.000000051 0.000000319 0.000000076 14 6 0.000000025 0.000000997 -0.000002642 15 6 0.000000174 -0.000000982 -0.000001508 16 6 0.000000024 -0.000000855 -0.000000258 17 6 -0.000000355 0.000001780 0.000000142 18 6 0.000000203 -0.000001085 -0.000001306 19 6 0.000000082 -0.000000551 -0.000000502 20 6 -0.000000286 0.000002054 0.000000310 21 6 -0.000000117 -0.000001690 0.000003562 22 6 0.000000418 -0.000002495 -0.000001833 23 6 -0.000000082 0.000000905 -0.000000168 24 6 0.000000081 -0.000000336 -0.000001020 25 6 -0.000000382 0.000000110 0.000004930 26 6 0.000000113 -0.000001157 -0.000001222 27 6 -0.000000182 0.000001213 -0.000000568 28 6 0.000000065 -0.000000518 -0.000000652 29 6 -0.000000433 0.000001983 -0.000000593 30 6 -0.000000233 0.000001075 -0.000000416 31 6 0.000000222 0.000001999 -0.000000451 32 1 0.000000239 -0.000001282 -0.000001966 33 1 0.000000126 -0.000001417 0.000001333 34 1 0.000000205 -0.000002412 0.000000858 35 1 -0.000000083 0.000001937 -0.000002266 36 1 -0.000000038 0.000001435 -0.000002695 37 1 0.000000139 0.000000675 -0.000003789 38 1 -0.000000290 0.000001395 0.000001717 39 1 -0.000000331 0.000002677 0.000000612 40 1 0.000000226 -0.000001476 -0.000000754 41 1 -0.000000390 0.000003194 0.000000528 42 1 0.000000128 -0.000002963 0.000003251 43 1 0.000000479 -0.000003466 -0.000001875 44 1 -0.000000437 0.000000971 0.000005668 45 1 0.000000379 -0.000002352 -0.000001520 46 1 -0.000000165 0.000001903 -0.000000626 47 1 0.000000234 -0.000001080 -0.000001010 48 1 -0.000000340 0.000003207 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005668 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000059 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 56 DE= 1.46D-11 DEPred=-3.09D-11 R=-4.71D-01 Trust test=-4.71D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00184 0.00281 0.00312 0.00479 Eigenvalues --- 0.00554 0.00995 0.01232 0.01461 0.01503 Eigenvalues --- 0.01807 0.01920 0.01935 0.02064 0.02074 Eigenvalues --- 0.02118 0.02138 0.02159 0.02171 0.02182 Eigenvalues --- 0.02202 0.02213 0.02214 0.02238 0.02239 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02476 Eigenvalues --- 0.02520 0.02589 0.02916 0.03915 0.04684 Eigenvalues --- 0.04858 0.04949 0.05532 0.05608 0.05672 Eigenvalues --- 0.05682 0.05874 0.06395 0.06574 0.07016 Eigenvalues --- 0.07384 0.08181 0.09000 0.09420 0.12373 Eigenvalues --- 0.14223 0.14684 0.15071 0.15681 0.15979 Eigenvalues --- 0.15996 0.16001 0.16005 0.16011 0.16019 Eigenvalues --- 0.16073 0.16077 0.16203 0.16697 0.16913 Eigenvalues --- 0.17804 0.18644 0.20037 0.21514 0.22001 Eigenvalues --- 0.22601 0.22794 0.23311 0.23817 0.23981 Eigenvalues --- 0.24261 0.24443 0.24787 0.24891 0.24971 Eigenvalues --- 0.25073 0.25737 0.25962 0.26555 0.27347 Eigenvalues --- 0.28372 0.29308 0.29746 0.30492 0.31297 Eigenvalues --- 0.32007 0.32997 0.34047 0.34452 0.34480 Eigenvalues --- 0.34535 0.34576 0.34790 0.35184 0.35310 Eigenvalues --- 0.35412 0.35430 0.35482 0.35524 0.35577 Eigenvalues --- 0.35633 0.35745 0.35912 0.36059 0.36581 Eigenvalues --- 0.36890 0.41401 0.42036 0.42508 0.42879 Eigenvalues --- 0.43076 0.43921 0.45292 0.45813 0.46367 Eigenvalues --- 0.46642 0.47197 0.47435 0.47674 0.47928 Eigenvalues --- 0.48931 0.49606 0.49978 0.51109 0.52136 Eigenvalues --- 0.53262 0.54460 0.56584 0.57238 0.61618 Eigenvalues --- 0.63460 0.66030 1.26848 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-4.69494108D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43200 0.56800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 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0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.764122D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701407 2.561201 2 9 0 -3.564266 -1.136268 1.728159 3 9 0 -6.998731 -1.092919 -1.443913 4 8 0 -0.864807 0.296724 -1.249745 5 7 0 -2.135868 2.031930 0.742649 6 7 0 1.551016 -1.019916 0.226968 7 7 0 -1.833833 2.740130 -0.365741 8 7 0 -3.515654 3.729804 0.759706 9 7 0 8.659640 0.911005 -1.678097 10 6 0 -1.554958 -0.206890 -0.135093 11 6 0 -0.884069 -1.560084 0.255057 12 6 0 -1.434242 0.798760 1.032637 13 6 0 -3.029954 -0.450578 -0.476174 14 6 0 -0.801549 -2.504413 -0.945357 15 6 0 0.479739 -1.381713 0.865188 16 6 0 -3.962326 -0.899058 0.459809 17 6 0 -3.507830 -0.232074 -1.769785 18 6 0 2.650978 -0.965566 1.052788 19 6 0 -5.296981 -1.122453 0.166630 20 6 0 -4.838924 -0.442372 -2.115213 21 6 0 -3.140113 2.632445 1.397394 22 6 0 2.402170 -1.304304 2.359829 23 6 0 -5.712416 -0.884552 -1.134627 24 6 0 3.947830 -0.566671 0.488040 25 6 0 -2.691145 3.746054 -0.312378 26 6 0 5.110780 -0.517996 1.271231 27 6 0 4.033779 -0.223698 -0.869013 28 6 0 6.322888 -0.139016 0.720167 29 6 0 5.241027 0.156800 -1.431899 30 6 0 6.395011 0.201343 -0.638387 31 6 0 7.643402 0.592574 -1.211572 32 1 0 -1.525328 -2.012128 1.017960 33 1 0 -0.377093 1.029833 1.186996 34 1 0 -1.850455 0.392214 1.954306 35 1 0 -0.146622 -2.086754 -1.711463 36 1 0 -1.792539 -2.664984 -1.377550 37 1 0 -0.401307 -3.472357 -0.632964 38 1 0 -1.066606 1.250583 -1.305573 39 1 0 -2.801698 0.105701 -2.519916 40 1 0 -5.984016 -1.469506 0.929113 41 1 0 -5.197463 -0.269630 -3.123642 42 1 0 -3.552793 2.246332 2.319140 43 1 0 3.084787 -1.344075 3.196603 44 1 0 -2.712543 4.514137 -1.073404 45 1 0 5.075997 -0.779217 2.323634 46 1 0 3.135607 -0.260010 -1.474973 47 1 0 7.215981 -0.105245 1.334841 48 1 0 5.296465 0.420300 -2.482790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430766 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596247 4.267137 6.292363 0.000000 5 N 5.057353 3.612344 6.180062 2.931923 0.000000 6 N 2.560017 5.332281 8.711793 3.122567 4.813815 7 N 5.913856 4.733421 6.521571 2.773213 1.349556 8 N 7.137551 4.961746 6.344007 4.780264 2.187893 9 N 9.346056 12.853707 15.787816 9.553843 11.120229 10 C 3.849588 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835011 12 C 3.655272 2.960588 6.377718 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417589 2.906504 14 C 3.917912 4.080700 6.375416 2.818337 5.020775 15 C 1.747011 4.142335 7.832169 3.016272 4.302253 16 C 5.222220 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745113 3.649702 18 C 2.535368 6.254161 9.968281 4.388141 5.656418 19 C 6.530144 2.332566 2.343219 4.864602 4.502728 20 C 7.395752 4.108254 2.353428 4.133873 4.647156 21 C 5.939244 3.806903 6.069621 4.199995 1.340827 22 C 1.710503 6.002133 10.143474 5.124984 5.859993 23 C 7.489819 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635045 11.128188 5.189106 6.620343 25 C 7.055360 5.363133 6.576575 4.013981 2.087973 26 C 4.698444 8.709045 12.423478 6.536568 7.700353 27 C 4.972831 8.081360 11.081621 4.940844 6.763864 28 C 6.072932 9.988312 13.529918 7.465479 8.732930 29 C 6.289788 9.444108 12.303398 6.110152 7.916019 30 C 6.761423 10.323611 13.480219 7.286138 8.833697 31 C 8.185746 11.715064 14.740655 8.513436 10.075954 32 H 2.767334 2.329975 6.071565 3.302965 4.099142 33 H 3.258815 3.891391 7.434639 2.590950 2.072422 34 H 3.393703 2.307498 6.344940 3.353590 2.058699 35 H 4.382832 4.941125 6.928974 2.531786 5.190696 36 H 4.786435 3.888627 5.438771 3.106242 5.164700 37 H 3.829611 4.586559 7.060125 3.847236 5.932807 38 H 5.193124 4.597705 6.379753 0.976568 2.439066 39 H 6.457742 4.491118 4.495504 2.324085 3.846820 40 H 6.933467 2.569963 2.608202 5.837233 5.206060 41 H 8.351483 5.192145 2.596894 4.754383 5.442311 42 H 5.844886 3.433856 6.098004 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169403 6.683902 44 H 7.989801 6.364060 7.067373 4.607797 3.129209 45 H 4.428957 8.668115 12.652742 7.015685 7.900194 46 H 4.904736 7.477713 10.168555 4.045243 6.161111 47 H 6.771443 10.836579 14.517404 8.493574 9.611207 48 H 7.113936 9.933154 12.431450 6.284659 8.260774 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608566 10.732240 12.732883 0.000000 10 C 3.230971 2.969157 4.488046 10.390792 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587263 2.425707 3.605244 10.452136 1.545800 13 C 4.669458 3.409328 4.386217 11.829841 1.533406 14 C 3.018715 5.376504 7.009926 10.085440 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553578 16 C 5.519580 4.296010 4.660023 12.929076 2.574573 17 C 5.495420 3.688849 4.700517 12.221390 2.546873 18 C 1.376535 5.988150 7.756271 6.861725 4.435825 19 C 6.849030 5.215012 5.202813 14.224108 3.864199 20 C 6.830132 4.713761 5.236722 13.573280 3.841973 21 C 6.059400 2.196954 1.323584 12.314876 3.594865 22 C 2.313965 6.459868 7.932419 7.769709 4.804978 23 C 7.391192 5.364039 5.450371 14.493978 4.329291 24 C 2.453224 6.715021 8.616095 5.392294 5.549631 25 C 6.403225 1.322767 1.352569 11.778922 4.116809 26 C 3.743572 7.843642 9.629165 4.830630 6.819574 27 C 2.828295 6.592908 8.676223 4.831228 5.636745 28 C 4.877498 8.717842 10.571955 3.509220 7.924426 29 C 4.213393 7.606835 9.708190 3.509467 6.928159 30 C 5.069970 8.615895 10.612539 2.590977 7.976337 31 C 6.464262 9.754251 11.758090 1.162663 9.295578 32 H 3.327769 4.959210 6.082588 10.933756 2.142264 33 H 2.973336 2.730970 4.162089 9.480792 2.159807 34 H 4.067900 3.300848 3.916563 11.132187 2.193589 35 H 2.788841 5.287387 7.161662 9.302576 2.828823 36 H 4.057103 5.499157 6.959189 11.051067 2.764484 37 H 3.250464 6.381108 7.969305 10.119631 3.498866 38 H 3.788904 1.921113 4.050895 9.739299 1.932029 39 H 5.268634 3.538001 4.939613 11.520393 2.709143 40 H 7.581018 6.051586 5.757981 15.063235 4.726869 41 H 7.571756 5.289488 5.822744 13.982232 4.712028 42 H 6.410493 3.226026 2.152651 12.919154 4.004111 43 H 3.358015 7.318733 8.674592 7.741258 5.824141 44 H 7.105959 2.102384 2.149524 11.944655 4.950608 45 H 4.108459 8.207576 9.828205 5.631447 7.095242 46 H 2.446425 5.909871 8.071659 5.650440 4.878473 47 H 5.844300 9.637805 11.410801 3.492092 8.893841 48 H 4.842046 7.791320 9.955905 3.492745 7.269597 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449975 5.905584 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832725 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431394 22 C 3.910863 4.571911 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938460 5.579219 7.045044 5.325981 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680426 8.326435 6.619271 4.728363 27 C 5.218686 5.878856 7.078285 5.346764 4.120637 28 C 7.360433 7.819855 9.434190 7.689387 5.975593 29 C 6.581057 7.144597 8.348140 6.620537 5.505769 30 C 7.542272 8.027853 9.448876 7.694532 6.305334 31 C 8.916428 9.353214 10.749395 8.998855 7.715491 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781534 3.745980 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607372 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387163 5.615871 43 H 4.944812 5.449414 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356976 6.822016 8.582154 6.943209 4.859594 46 H 4.565194 5.319081 6.248844 4.562789 3.713248 47 H 8.300199 8.702581 10.410485 8.673875 6.872183 48 H 7.043914 7.602887 8.608960 6.935664 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286223 6.826505 4.501790 4.967782 22 C 6.654405 7.289135 1.372955 8.007504 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797217 1.469653 9.267077 9.165119 25 C 4.877421 4.314686 7.252676 5.542760 5.040445 26 C 9.117284 9.143849 2.509713 10.483654 10.510486 27 C 8.133853 7.595217 2.481094 9.430980 8.962459 28 C 10.316543 10.141575 3.778457 11.674540 11.520305 29 C 9.454898 8.764011 3.760549 10.735054 10.120836 30 C 10.473363 9.976681 4.270776 11.794200 11.348862 31 C 11.819957 11.195607 5.699072 13.126091 12.557712 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135616 4.487369 3.628890 5.466149 5.742813 34 H 2.891523 4.123770 4.787400 4.167558 5.117466 35 H 4.548037 3.839396 4.089586 5.566265 4.988457 36 H 3.346993 3.002520 5.342229 4.128560 3.842475 37 H 4.527348 4.630581 4.294439 5.488991 5.574075 38 H 4.015311 2.893673 4.928855 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781613 7.099768 4.361674 5.342915 43 H 7.572971 8.328515 2.219775 8.915374 9.581944 44 H 5.763278 4.862504 7.957084 6.323618 5.493072 45 H 9.229273 9.525625 2.744174 10.600432 10.868416 46 H 7.384607 6.650034 2.668755 8.634073 8.002268 47 H 11.240568 11.164897 4.653919 12.608475 12.543415 48 H 9.804326 8.857177 4.628125 11.028174 10.178675 21 22 23 24 25 21 C 0.000000 22 C 6.865943 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829445 2.537078 9.800737 0.000000 25 C 2.089262 7.654322 5.589874 7.957151 0.000000 26 C 8.832804 3.023226 11.093426 1.402929 9.031055 27 C 8.047290 3.775617 9.772185 1.402359 7.829008 28 C 9.883725 4.406634 12.200190 2.424391 9.869787 29 C 9.185708 4.956928 11.006848 2.425270 8.778122 30 C 10.048545 5.215271 12.166150 2.801317 9.758559 31 C 11.280601 6.619937 13.437474 4.229631 10.842317 32 H 4.931892 4.210329 4.841153 5.685562 6.023752 33 H 3.201080 3.814189 6.125397 4.662866 3.870505 34 H 2.644240 4.596459 5.107483 6.057186 4.134350 35 H 6.395062 4.866620 5.723294 4.890092 6.515649 36 H 6.130174 5.780574 4.312121 6.390241 6.560754 37 H 6.992283 4.638615 5.929273 5.349266 7.579683 38 H 3.676276 5.656414 5.115817 5.627079 3.138939 39 H 4.673786 7.271882 3.372226 7.419974 4.258828 40 H 5.013290 8.508957 2.162165 9.982545 6.291770 41 H 5.752781 9.428331 2.144642 9.837117 5.505502 42 H 1.081205 6.933271 5.137598 8.217375 3.149046 43 H 7.602582 1.080620 9.816390 2.947120 8.460718 44 H 3.135031 8.473584 6.176474 8.521343 1.081467 45 H 8.944374 2.725138 11.329630 2.165027 9.367771 46 H 7.483412 4.041558 8.876565 2.146432 7.165976 47 H 10.712028 5.065681 13.185183 3.407462 10.756253 48 H 9.545956 5.899337 11.167617 3.408631 8.920383 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806946 6.137004 8.074139 7.515958 8.388964 33 H 5.702597 5.025366 6.817175 6.259717 7.062563 34 H 7.053642 6.555508 8.283045 7.861992 8.645588 35 H 6.244817 4.653649 7.180603 5.842812 7.012834 36 H 7.699442 6.337544 8.754489 7.578685 8.706214 37 H 6.537378 5.502680 7.626068 6.756109 7.725674 38 H 6.922997 5.327102 7.787119 6.403011 7.564507 39 H 8.795971 7.039725 9.685871 8.116146 9.387691 40 H 11.140777 10.253853 12.380377 11.585371 12.589245 41 H 11.208768 9.502699 12.145386 10.583285 11.865233 42 H 9.154077 8.591940 10.284730 9.786098 10.577701 43 H 2.914466 4.322623 4.250906 5.322126 5.296513 44 H 9.592917 8.246315 10.320259 9.076022 10.086474 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382878 3.255849 0.000000 34 H 10.009807 2.600637 1.779359 0.000000 35 H 8.253070 3.058782 4.262311 4.741961 0.000000 36 H 9.983797 2.497216 4.715089 4.522287 1.776201 37 H 9.031932 2.474114 4.856188 4.871233 1.774238 38 H 8.735333 4.031689 2.595584 3.460928 3.485532 39 H 10.537975 4.316351 4.524812 4.583188 3.536931 40 H 13.947803 4.492463 6.144167 4.647940 6.436521 41 H 13.011042 5.802908 6.595921 6.117684 5.550422 42 H 11.855616 4.892664 3.584228 2.543386 6.828133 43 H 6.630504 5.142562 4.653877 5.377231 5.923065 44 H 11.074445 6.955244 4.764882 5.186566 7.110755 45 H 4.579417 6.841224 5.856688 7.034514 6.728106 46 H 4.595268 5.568568 4.592258 6.086556 3.763768 47 H 2.674670 8.952492 7.678869 9.101179 8.210620 48 H 2.674656 8.044180 6.784402 8.412317 6.042141 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162293 4.703718 2.407474 0.000000 40 H 4.931363 6.133362 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762395 2.499009 4.299208 42 H 6.394141 7.165904 4.506794 5.344428 4.653007 43 H 6.815863 5.598931 6.651008 8.332536 9.348820 44 H 7.244218 8.325856 3.662485 4.640545 7.107502 45 H 8.026934 6.781986 7.417736 9.289840 11.168933 46 H 5.484525 4.851589 4.468689 6.039639 9.508419 47 H 9.750014 8.557615 8.798369 10.735807 13.276511 48 H 7.809899 7.144176 6.524100 8.104357 11.935732 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473567 7.597265 0.000000 44 H 5.767385 4.166331 9.282276 0.000000 45 H 11.639436 9.143850 2.246343 10.011035 0.000000 46 H 8.494602 8.087753 4.795978 7.560066 4.296988 47 H 13.190856 11.066402 4.697619 11.212222 2.451832 48 H 10.536092 10.232414 6.345081 9.104399 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977125057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 3033 1938. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000419 -0.000002904 -0.000001974 2 9 0.000000271 -0.000002235 -0.000000750 3 9 -0.000000183 0.000001146 -0.000000204 4 8 -0.000000224 0.000001369 0.000000564 5 7 -0.000000187 -0.000000928 0.000002896 6 7 0.000000017 -0.000000248 -0.000001206 7 7 -0.000000143 0.000000246 0.000003347 8 7 -0.000000125 -0.000001271 0.000004944 9 7 -0.000000275 0.000002487 -0.000000035 10 6 -0.000000036 -0.000000072 0.000000088 11 6 0.000000097 -0.000000338 -0.000001523 12 6 0.000000109 -0.000001346 0.000001250 13 6 -0.000000093 0.000000345 -0.000000036 14 6 0.000000035 0.000001010 -0.000002622 15 6 0.000000251 -0.000000943 -0.000001581 16 6 0.000000182 -0.000000800 -0.000000392 17 6 -0.000000138 0.000001738 0.000000424 18 6 0.000000174 -0.000000974 -0.000001457 19 6 0.000000121 -0.000000570 -0.000000409 20 6 -0.000000259 0.000002083 0.000000228 21 6 0.000000010 -0.000001840 0.000003599 22 6 0.000000421 -0.000002612 -0.000001638 23 6 -0.000000087 0.000000913 -0.000000128 24 6 0.000000105 -0.000000304 -0.000001110 25 6 -0.000000297 0.000000240 0.000004696 26 6 0.000000210 -0.000001140 -0.000001155 27 6 -0.000000035 0.000001260 -0.000000757 28 6 0.000000153 -0.000000389 -0.000000988 29 6 -0.000000145 0.000001948 -0.000000365 30 6 -0.000000113 0.000001155 -0.000000605 31 6 -0.000000348 0.000001808 -0.000000179 32 1 0.000000276 -0.000001287 -0.000002004 33 1 0.000000063 -0.000001359 0.000001336 34 1 0.000000248 -0.000002346 0.000000798 35 1 -0.000000100 0.000001917 -0.000002256 36 1 0.000000002 0.000001431 -0.000002689 37 1 0.000000139 0.000000685 -0.000003810 38 1 -0.000000246 0.000001411 0.000001614 39 1 -0.000000365 0.000002662 0.000000605 40 1 0.000000210 -0.000001481 -0.000000758 41 1 -0.000000418 0.000003203 0.000000494 42 1 0.000000204 -0.000002872 0.000003074 43 1 0.000000542 -0.000003466 -0.000001806 44 1 -0.000000441 0.000001035 0.000005601 45 1 0.000000381 -0.000002315 -0.000001439 46 1 -0.000000181 0.000001856 -0.000000601 47 1 0.000000174 -0.000001053 -0.000000976 48 1 -0.000000374 0.000003145 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005601 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000035 Search for a local minimum. Step number 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 22 23 24 25 26 27 28 29 30 31 32 33 34 57 DE= -4.00D-11 DEPred=-1.76D-11 R= 2.27D+00 Trust test= 2.27D+00 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00183 0.00290 0.00312 0.00484 Eigenvalues --- 0.00564 0.00995 0.01244 0.01471 0.01502 Eigenvalues --- 0.01808 0.01932 0.01952 0.02064 0.02074 Eigenvalues --- 0.02117 0.02138 0.02160 0.02172 0.02182 Eigenvalues --- 0.02207 0.02213 0.02215 0.02239 0.02241 Eigenvalues --- 0.02251 0.02269 0.02277 0.02289 0.02476 Eigenvalues --- 0.02520 0.02593 0.02923 0.03906 0.04602 Eigenvalues --- 0.04881 0.04957 0.05545 0.05607 0.05667 Eigenvalues --- 0.05717 0.05885 0.06401 0.06570 0.07053 Eigenvalues --- 0.07395 0.08173 0.08994 0.09401 0.12419 Eigenvalues --- 0.14189 0.14608 0.15091 0.15663 0.15980 Eigenvalues --- 0.15996 0.16001 0.16005 0.16011 0.16020 Eigenvalues --- 0.16064 0.16079 0.16205 0.16671 0.16914 Eigenvalues --- 0.17828 0.18718 0.20092 0.21578 0.21980 Eigenvalues --- 0.22640 0.22787 0.23285 0.23789 0.24000 Eigenvalues --- 0.24227 0.24450 0.24802 0.24912 0.24967 Eigenvalues --- 0.25084 0.25781 0.25971 0.26550 0.27383 Eigenvalues --- 0.28326 0.29305 0.30066 0.30517 0.31325 Eigenvalues --- 0.31997 0.33020 0.34030 0.34452 0.34474 Eigenvalues --- 0.34536 0.34563 0.34790 0.35191 0.35371 Eigenvalues --- 0.35413 0.35423 0.35482 0.35523 0.35581 Eigenvalues --- 0.35640 0.35763 0.35900 0.36068 0.36536 Eigenvalues --- 0.36966 0.41253 0.41973 0.42552 0.42886 Eigenvalues --- 0.43051 0.43978 0.45396 0.45845 0.46395 Eigenvalues --- 0.46602 0.47181 0.47436 0.47657 0.47915 Eigenvalues --- 0.48954 0.49607 0.49905 0.50728 0.52222 Eigenvalues --- 0.53274 0.54402 0.56574 0.57132 0.61520 Eigenvalues --- 0.63464 0.65997 1.26691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.54171740D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67328 0.32672 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001113 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 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1.98258 0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14153 0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00000 0.00000 3.14071 D5 -2.81055 0.00000 -0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 -0.00000 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0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92398 0.00000 0.00000 0.00000 0.00000 -0.92398 D31 1.24452 0.00000 0.00000 0.00000 0.00000 1.24452 D32 -2.99043 0.00000 0.00000 0.00000 0.00000 -2.99042 D33 -2.99451 0.00000 0.00000 0.00000 0.00000 -2.99451 D34 -0.82601 0.00000 0.00000 0.00000 0.00000 -0.82601 D35 1.22223 0.00000 0.00000 0.00000 0.00000 1.22223 D36 1.17263 -0.00000 0.00000 0.00000 0.00000 1.17263 D37 -2.94206 -0.00000 0.00000 0.00000 0.00000 -2.94205 D38 -0.89382 -0.00000 0.00000 0.00000 0.00000 -0.89381 D39 1.16669 -0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 -0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 -0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 -0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98605 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91791 -0.00000 0.00000 0.00000 0.00001 1.91792 D64 -1.25099 -0.00000 0.00000 0.00000 0.00001 -1.25098 D65 -2.18512 -0.00000 0.00000 0.00000 0.00001 -2.18511 D66 0.92917 0.00000 0.00000 0.00000 0.00001 0.92918 D67 -0.12000 -0.00000 0.00000 0.00000 0.00001 -0.11999 D68 2.99429 0.00000 0.00000 0.00000 0.00001 2.99430 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 0.00000 -0.00000 3.14072 D71 3.13600 -0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11885 -0.00000 -0.00001 -0.00000 -0.00001 -3.11886 D90 0.02299 -0.00000 -0.00001 -0.00000 -0.00001 0.02298 D91 0.02160 -0.00000 -0.00001 -0.00000 -0.00001 0.02158 D92 -3.11975 -0.00000 -0.00001 -0.00000 -0.00001 -3.11976 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D102 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00023 D104 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13983 D105 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00046 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.547889D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701427 2.561194 2 9 0 -3.564264 -1.136261 1.728162 3 9 0 -6.998737 -1.092910 -1.443901 4 8 0 -0.864809 0.296717 -1.249753 5 7 0 -2.135859 2.031929 0.742645 6 7 0 1.551014 -1.019919 0.226966 7 7 0 -1.833829 2.740125 -0.365749 8 7 0 -3.515637 3.729809 0.759707 9 7 0 8.659635 0.911028 -1.678084 10 6 0 -1.554957 -0.206894 -0.135097 11 6 0 -0.884071 -1.560089 0.255052 12 6 0 -1.434235 0.798757 1.032631 13 6 0 -3.029955 -0.450578 -0.476174 14 6 0 -0.801553 -2.504418 -0.945362 15 6 0 0.479737 -1.381722 0.865183 16 6 0 -3.962326 -0.899053 0.459812 17 6 0 -3.507834 -0.232077 -1.769784 18 6 0 2.650976 -0.965573 1.052786 19 6 0 -5.296983 -1.122445 0.166638 20 6 0 -4.838929 -0.442371 -2.115208 21 6 0 -3.140096 2.632450 1.397395 22 6 0 2.402168 -1.304322 2.359825 23 6 0 -5.712421 -0.884546 -1.134618 24 6 0 3.947827 -0.566672 0.488041 25 6 0 -2.691136 3.746053 -0.312382 26 6 0 5.110774 -0.517985 1.271236 27 6 0 4.033779 -0.223705 -0.869014 28 6 0 6.322881 -0.138999 0.720175 29 6 0 5.241027 0.156799 -1.431896 30 6 0 6.395007 0.201354 -0.638381 31 6 0 7.643397 0.592591 -1.211562 32 1 0 -1.525332 -2.012132 1.017954 33 1 0 -0.377084 1.029828 1.186985 34 1 0 -1.850445 0.392214 1.954302 35 1 0 -0.146625 -2.086760 -1.711468 36 1 0 -1.792543 -2.664986 -1.377556 37 1 0 -0.401314 -3.472363 -0.632970 38 1 0 -1.066607 1.250576 -1.305583 39 1 0 -2.801703 0.105694 -2.519918 40 1 0 -5.984016 -1.469494 0.929123 41 1 0 -5.197471 -0.269631 -3.123637 42 1 0 -3.552771 2.246340 2.319145 43 1 0 3.084786 -1.344099 3.196598 44 1 0 -2.712536 4.514134 -1.073410 45 1 0 5.075989 -0.779200 2.323640 46 1 0 3.135610 -0.260025 -1.474977 47 1 0 7.215972 -0.105218 1.334852 48 1 0 5.296467 0.420295 -2.482789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596253 4.267138 6.292363 0.000000 5 N 5.057360 3.612342 6.180064 2.931924 0.000000 6 N 2.560017 5.332278 8.711794 3.122568 4.813806 7 N 5.913866 4.733418 6.521568 2.773212 1.349556 8 N 7.137557 4.961745 6.344012 4.780266 2.187893 9 N 9.346056 12.853701 15.787819 9.553841 11.120209 10 C 3.849591 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835011 12 C 3.655279 2.960588 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906505 14 C 3.917908 4.080705 6.375420 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016275 4.302252 16 C 5.222219 1.350345 3.589080 3.734581 3.465059 17 C 6.249071 3.613359 3.610212 2.745112 3.649704 18 C 2.535368 6.254156 9.968280 4.388144 5.656412 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395751 4.108254 2.353428 4.133872 4.647158 21 C 5.939249 3.806903 6.069627 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124989 5.859994 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635040 11.128189 5.189107 6.620331 25 C 7.055369 5.363130 6.576574 4.013982 2.087973 26 C 4.698444 8.709037 12.423476 6.536568 7.700335 27 C 4.972831 8.081357 11.081625 4.940846 6.763857 28 C 6.072932 9.988303 13.529918 7.465477 8.732910 29 C 6.289788 9.444105 12.303403 6.110154 7.916008 30 C 6.761423 10.323605 13.480221 7.286137 8.833680 31 C 8.185746 11.715058 14.740658 8.513435 10.075935 32 H 2.767333 2.329976 6.071562 3.302964 4.099143 33 H 3.258826 3.891392 7.434639 2.590950 2.072422 34 H 3.393707 2.307499 6.344942 3.353590 2.058699 35 H 4.382829 4.941129 6.928980 2.531785 5.190696 36 H 4.786432 3.888635 5.438775 3.106238 5.164701 37 H 3.829604 4.586564 7.060127 3.847235 5.932807 38 H 5.193134 4.597705 6.379751 0.976568 2.439067 39 H 6.457744 4.491118 4.495504 2.324084 3.846823 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351482 5.192145 2.596894 4.754382 5.442314 42 H 5.844889 3.433859 6.098015 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169410 6.683905 44 H 7.989811 6.364056 7.067370 4.607797 3.129209 45 H 4.428957 8.668105 12.652738 7.015683 7.900173 46 H 4.904737 7.477713 10.168561 4.045249 6.161110 47 H 6.771443 10.836569 14.517401 8.493571 9.611183 48 H 7.113937 9.933153 12.431457 6.284661 8.260766 6 7 8 9 10 6 N 0.000000 7 N 5.093761 0.000000 8 N 6.965248 2.252688 0.000000 9 N 7.608566 10.732223 12.732856 0.000000 10 C 3.230968 2.969156 4.488047 10.390787 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587254 2.425707 3.605244 10.452119 1.545800 13 C 4.669457 3.409325 4.386220 11.829839 1.533406 14 C 3.018718 5.376502 7.009928 10.085447 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519578 4.296006 4.660025 12.929072 2.574573 17 C 5.495421 3.688847 4.700524 12.221392 2.546873 18 C 1.376535 5.988148 7.756263 6.861725 4.435824 19 C 6.849029 5.215009 5.202815 14.224106 3.864199 20 C 6.830132 4.713759 5.236729 13.573283 3.841973 21 C 6.059391 2.196954 1.323584 12.314850 3.594867 22 C 2.313965 6.459874 7.932419 7.769709 4.804979 23 C 7.391192 5.364036 5.450376 14.493979 4.329291 24 C 2.453224 6.715014 8.616081 5.392294 5.549628 25 C 6.403219 1.322767 1.352569 11.778901 4.116809 26 C 3.743572 7.843628 9.629142 4.830630 6.819569 27 C 2.828295 6.592904 8.676214 4.831228 5.636744 28 C 4.877499 8.717827 10.571929 3.509220 7.924420 29 C 4.213394 7.606828 9.708176 3.509467 6.928157 30 C 5.069971 8.615882 10.612517 2.590977 7.976333 31 C 6.464263 9.754236 11.758065 1.162663 9.295573 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973325 2.730971 4.162088 9.480772 2.159807 34 H 4.067890 3.300848 3.916562 11.132169 2.193589 35 H 2.788844 5.287385 7.161664 9.302584 2.828824 36 H 4.057106 5.499154 6.959192 11.051074 2.764484 37 H 3.250469 6.381106 7.969306 10.119643 3.498866 38 H 3.788904 1.921113 4.050897 9.739294 1.932030 39 H 5.268635 3.538001 4.939620 11.520396 2.709143 40 H 7.581017 6.051582 5.757982 15.063232 4.726869 41 H 7.571758 5.289486 5.822752 13.982238 4.712028 42 H 6.410482 3.226026 2.152651 12.919125 4.004113 43 H 3.358015 7.318742 8.674593 7.741258 5.824144 44 H 7.105954 2.102384 2.149524 11.944635 4.950608 45 H 4.108459 8.207560 9.828178 5.631447 7.095236 46 H 2.446425 5.909874 8.071659 5.650440 4.878475 47 H 5.844300 9.637786 11.410769 3.492092 8.893834 48 H 4.842046 7.791315 9.955895 3.492745 7.269597 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813423 4.486560 17 C 3.570394 3.635377 1.396259 3.628658 4.915838 18 C 3.672381 4.449968 5.905583 4.275581 2.218705 19 C 4.435441 4.400203 2.450311 4.832730 5.824576 20 C 4.744294 4.800129 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571911 6.187061 4.756923 2.436326 23 C 5.069566 5.082653 2.795979 5.174594 6.526041 24 C 4.938461 5.579208 7.045043 5.325985 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169017 6.680410 8.326431 6.619278 4.728363 27 C 5.218687 5.878848 7.078286 5.346767 4.120637 28 C 7.360434 7.819838 9.434186 7.689394 5.975593 29 C 6.581058 7.144587 8.348140 6.620541 5.505769 30 C 7.542273 8.027839 9.448875 7.694538 6.305335 31 C 8.916429 9.353198 10.749393 8.998862 7.715491 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124544 35 H 2.165274 4.185001 3.537886 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745984 39 H 3.761995 3.869226 2.130359 3.645889 4.943598 40 H 5.145097 5.084898 3.426300 5.607378 6.464666 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615867 43 H 4.944812 5.449416 7.188720 5.797051 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821999 8.582148 6.943216 4.859594 46 H 4.565194 5.319079 6.248848 4.562789 3.713248 47 H 8.300199 8.702562 10.410480 8.673883 6.872183 48 H 7.043915 7.602878 8.608962 6.935667 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814386 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286230 6.826495 4.501794 4.967790 22 C 6.654403 7.289136 1.372955 8.007501 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917184 7.797218 1.469653 9.267075 9.165121 25 C 4.877419 4.314688 7.252672 5.542758 5.040446 26 C 9.117278 9.143848 2.509714 10.483649 10.510486 27 C 8.133853 7.595221 2.481094 9.430982 8.962464 28 C 10.316538 10.141574 3.778457 11.674536 11.520305 29 C 9.454898 8.764015 3.760549 10.735055 10.120841 30 C 10.473360 9.976683 4.270776 11.794198 11.348864 31 C 11.819954 11.195609 5.699072 13.126089 12.557715 32 H 2.736679 3.856216 4.305583 3.967573 4.822944 33 H 4.135616 4.487369 3.628882 5.466149 5.742814 34 H 2.891524 4.123772 4.787390 4.167560 5.117468 35 H 4.548042 3.839399 4.089588 5.566271 4.988461 36 H 3.346999 3.002518 5.342231 4.128567 3.842475 37 H 4.527351 4.630580 4.294443 5.488995 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781622 7.099756 4.361682 5.342926 43 H 7.572968 8.328516 2.219775 8.915371 9.581944 44 H 5.763275 4.862505 7.957082 6.323614 5.493072 45 H 9.229266 9.525622 2.744174 10.600425 10.868414 46 H 7.384610 6.650041 2.668755 8.634077 8.002276 47 H 11.240561 11.164895 4.653919 12.608469 12.543414 48 H 9.804327 8.857183 4.628125 11.028177 10.178682 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039564 8.844993 0.000000 24 C 7.829429 2.537078 9.800737 0.000000 25 C 2.089262 7.654326 5.589873 7.957141 0.000000 26 C 8.832781 3.023226 11.093424 1.402929 9.031038 27 C 8.047280 3.775617 9.772188 1.402359 7.829003 28 C 9.883699 4.406633 12.200188 2.424391 9.869767 29 C 9.185693 4.956929 11.006852 2.425270 8.778112 30 C 10.048523 5.215271 12.166151 2.801317 9.758542 31 C 11.280577 6.619937 13.437475 4.229632 10.842297 32 H 4.931895 4.210328 4.841150 5.685563 6.023752 33 H 3.201079 3.814191 6.125397 4.662852 3.870505 34 H 2.644239 4.596455 5.107485 6.057173 4.134350 35 H 6.395064 4.866619 5.723300 4.890096 6.515649 36 H 6.130178 5.780573 4.312125 6.390244 6.560753 37 H 6.992285 4.638613 5.929275 5.349274 7.579683 38 H 3.676278 5.656422 5.115815 5.627080 3.138940 39 H 4.673793 7.271885 3.372226 7.419976 4.258832 40 H 5.013293 8.508953 2.162165 9.982542 6.291767 41 H 5.752789 9.428332 2.144642 9.837120 5.505505 42 H 1.081205 6.933265 5.137608 8.217357 3.149046 43 H 7.602581 1.080620 9.816388 2.947120 8.460724 44 H 3.135031 8.473590 6.176472 8.521336 1.081467 45 H 8.944347 2.725138 11.329626 2.165027 9.367750 46 H 7.483410 4.041559 8.876571 2.146432 7.165978 47 H 10.711997 5.065681 13.185180 3.407462 10.756228 48 H 9.545945 5.899337 11.167622 3.408631 8.920377 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137005 8.074140 7.515959 8.388965 33 H 5.702579 5.025354 6.817155 6.259703 7.062545 34 H 7.053624 6.555498 8.283026 7.861980 8.645571 35 H 6.244823 4.653652 7.180610 5.842816 7.012840 36 H 7.699448 6.337547 8.754496 7.578689 8.706220 37 H 6.537389 5.502685 7.626081 6.756116 7.725684 38 H 6.922993 5.327104 7.787114 6.403011 7.564503 39 H 8.795972 7.039730 9.685872 8.116151 9.387694 40 H 11.140771 10.253853 12.380371 11.585372 12.589242 41 H 11.208769 9.502705 12.145388 10.583291 11.865238 42 H 9.154049 8.591928 10.284700 9.786081 10.577676 43 H 2.914466 4.322623 4.250905 5.322126 5.296513 44 H 9.592902 8.246312 10.320240 9.076015 10.086460 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382859 3.255851 0.000000 34 H 10.009789 2.600640 1.779359 0.000000 35 H 8.253077 3.058782 4.262307 4.741960 0.000000 36 H 9.983804 2.497216 4.715087 4.522290 1.776201 37 H 9.031943 2.474114 4.856187 4.871233 1.774238 38 H 8.735328 4.031689 2.595586 3.460930 3.485530 39 H 10.537978 4.316347 4.524813 4.583190 3.536932 40 H 13.947800 4.492462 6.144168 4.647942 6.436527 41 H 13.011047 5.802904 6.595922 6.117686 5.550426 42 H 11.855588 4.892668 3.584226 2.543385 6.828136 43 H 6.630504 5.142562 4.653882 5.377229 5.923063 44 H 11.074428 6.955243 4.764883 5.186565 7.110754 45 H 4.579416 6.841225 5.856669 7.034494 6.728113 46 H 4.595268 5.568569 4.592252 6.086552 3.763768 47 H 2.674670 8.952493 7.678847 9.101157 8.210627 48 H 2.674656 8.044180 6.784390 8.412307 6.042144 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162288 4.703715 2.407472 0.000000 40 H 4.931371 6.133367 6.047612 4.950174 0.000000 41 H 4.514428 6.282041 4.762393 2.499009 4.299208 42 H 6.394148 7.165908 4.506796 5.344436 4.653014 43 H 6.815861 5.598927 6.651018 8.332539 9.348815 44 H 7.244216 8.325856 3.662485 4.640547 7.107498 45 H 8.026940 6.781999 7.417731 9.289840 11.168925 46 H 5.484525 4.851589 4.468695 6.039647 9.508422 47 H 9.750021 8.557630 8.798363 10.735807 13.276504 48 H 7.809902 7.144181 6.524101 8.104364 11.935734 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473568 7.597259 0.000000 44 H 5.767385 4.166331 9.282285 0.000000 45 H 11.639436 9.143818 2.246342 10.011017 0.000000 46 H 8.494610 8.087748 4.795979 7.560070 4.296988 47 H 13.190857 11.066367 4.697618 11.212199 2.451832 48 H 10.536101 10.232401 6.345081 9.104395 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3978032269 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2646. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2910 1149. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000305 -0.000002907 -0.000001931 2 9 0.000000283 -0.000002220 -0.000000780 3 9 -0.000000209 0.000001146 -0.000000214 4 8 -0.000000174 0.000001363 0.000000623 5 7 -0.000000308 -0.000000980 0.000003016 6 7 -0.000000109 -0.000000267 -0.000001083 7 7 -0.000000076 0.000000316 0.000003340 8 7 -0.000000138 -0.000001348 0.000004999 9 7 -0.000000326 0.000002446 -0.000000024 10 6 -0.000000086 -0.000000007 -0.000000005 11 6 0.000000195 -0.000000394 -0.000001447 12 6 0.000000178 -0.000001382 0.000001184 13 6 -0.000000153 0.000000315 -0.000000015 14 6 0.000000033 0.000001027 -0.000002641 15 6 0.000000392 -0.000000908 -0.000001704 16 6 0.000000283 -0.000000761 -0.000000415 17 6 -0.000000127 0.000001764 0.000000471 18 6 0.000000157 -0.000001005 -0.000001708 19 6 0.000000140 -0.000000587 -0.000000350 20 6 -0.000000208 0.000002104 0.000000188 21 6 0.000000009 -0.000001768 0.000003457 22 6 0.000000437 -0.000002550 -0.000001563 23 6 -0.000000131 0.000000881 -0.000000148 24 6 0.000000091 -0.000000289 -0.000001174 25 6 -0.000000339 0.000000293 0.000004684 26 6 0.000000170 -0.000001156 -0.000001104 27 6 -0.000000024 0.000001272 -0.000000722 28 6 0.000000179 -0.000000406 -0.000000947 29 6 -0.000000228 0.000001942 -0.000000342 30 6 -0.000000216 0.000001130 -0.000000661 31 6 -0.000000168 0.000001885 -0.000000231 32 1 0.000000289 -0.000001267 -0.000002009 33 1 0.000000086 -0.000001389 0.000001340 34 1 0.000000236 -0.000002355 0.000000788 35 1 -0.000000116 0.000001901 -0.000002243 36 1 0.000000010 0.000001428 -0.000002689 37 1 0.000000136 0.000000681 -0.000003815 38 1 -0.000000266 0.000001370 0.000001693 39 1 -0.000000383 0.000002675 0.000000614 40 1 0.000000196 -0.000001493 -0.000000756 41 1 -0.000000431 0.000003202 0.000000494 42 1 0.000000213 -0.000002874 0.000003031 43 1 0.000000595 -0.000003462 -0.000001745 44 1 -0.000000436 0.000001029 0.000005622 45 1 0.000000369 -0.000002351 -0.000001441 46 1 -0.000000175 0.000001879 -0.000000583 47 1 0.000000212 -0.000001082 -0.000000967 48 1 -0.000000367 0.000003160 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000049 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 58 DE= 2.82D-11 DEPred=-3.55D-12 R=-7.95D+00 Trust test=-7.95D+00 RLast= 3.77D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00185 0.00281 0.00311 0.00478 Eigenvalues --- 0.00551 0.00993 0.01239 0.01469 0.01498 Eigenvalues --- 0.01807 0.01931 0.01938 0.02063 0.02074 Eigenvalues --- 0.02117 0.02138 0.02160 0.02172 0.02183 Eigenvalues --- 0.02204 0.02213 0.02215 0.02239 0.02243 Eigenvalues --- 0.02252 0.02269 0.02277 0.02289 0.02476 Eigenvalues --- 0.02520 0.02605 0.02926 0.03911 0.04671 Eigenvalues --- 0.04867 0.04948 0.05539 0.05608 0.05670 Eigenvalues --- 0.05723 0.05879 0.06387 0.06584 0.07058 Eigenvalues --- 0.07395 0.08178 0.08993 0.09402 0.12395 Eigenvalues --- 0.14180 0.14683 0.15081 0.15653 0.15982 Eigenvalues --- 0.15996 0.16001 0.16005 0.16011 0.16021 Eigenvalues --- 0.16068 0.16079 0.16206 0.16688 0.16901 Eigenvalues --- 0.17787 0.18691 0.20113 0.21571 0.21992 Eigenvalues --- 0.22633 0.22813 0.23299 0.23782 0.23992 Eigenvalues --- 0.24254 0.24458 0.24800 0.24902 0.24967 Eigenvalues --- 0.25083 0.25774 0.25967 0.26569 0.27362 Eigenvalues --- 0.28326 0.29302 0.29947 0.30488 0.31333 Eigenvalues --- 0.32018 0.33087 0.34048 0.34453 0.34476 Eigenvalues --- 0.34536 0.34583 0.34791 0.35188 0.35335 Eigenvalues --- 0.35411 0.35423 0.35480 0.35524 0.35575 Eigenvalues --- 0.35634 0.35764 0.35909 0.36077 0.36561 Eigenvalues --- 0.36954 0.41321 0.41993 0.42506 0.42882 Eigenvalues --- 0.43088 0.43966 0.45345 0.45871 0.46391 Eigenvalues --- 0.46629 0.47168 0.47477 0.47658 0.47931 Eigenvalues --- 0.48943 0.49752 0.49870 0.50817 0.52334 Eigenvalues --- 0.53242 0.54456 0.56591 0.57130 0.61536 Eigenvalues --- 0.63608 0.66059 1.26789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-2.77709497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67471 0.32529 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61610 R44 2.05016 0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-8.829682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701375 2.561207 2 9 0 -3.564270 -1.136284 1.728150 3 9 0 -6.998722 -1.092933 -1.443937 4 8 0 -0.864806 0.296743 -1.249732 5 7 0 -2.135887 2.031931 0.742666 6 7 0 1.551020 -1.019911 0.226967 7 7 0 -1.833849 2.740140 -0.365718 8 7 0 -3.515685 3.729795 0.759723 9 7 0 8.659656 0.910954 -1.678115 10 6 0 -1.554960 -0.206881 -0.135086 11 6 0 -0.884065 -1.560073 0.255060 12 6 0 -1.434255 0.798763 1.032650 13 6 0 -3.029952 -0.450574 -0.476175 14 6 0 -0.801542 -2.504399 -0.945356 15 6 0 0.479742 -1.381699 0.865190 16 6 0 -3.962326 -0.899067 0.459800 17 6 0 -3.507825 -0.232064 -1.769787 18 6 0 2.650982 -0.965553 1.052787 19 6 0 -5.296979 -1.122468 0.166614 20 6 0 -4.838915 -0.442367 -2.115222 21 6 0 -3.140141 2.632434 1.397406 22 6 0 2.402172 -1.304276 2.359833 23 6 0 -5.712410 -0.884560 -1.134643 24 6 0 3.947836 -0.566670 0.488036 25 6 0 -2.691168 3.746057 -0.312354 26 6 0 5.110783 -0.517978 1.271230 27 6 0 4.033790 -0.223725 -0.869024 28 6 0 6.322893 -0.139012 0.720163 29 6 0 5.241041 0.156760 -1.431913 30 6 0 6.395021 0.201318 -0.638399 31 6 0 7.643415 0.592535 -1.211587 32 1 0 -1.525323 -2.012123 1.017961 33 1 0 -0.377108 1.029843 1.187015 34 1 0 -1.850469 0.392211 1.954315 35 1 0 -0.146618 -2.086735 -1.711463 36 1 0 -1.792532 -2.664974 -1.377549 37 1 0 -0.401295 -3.472342 -0.632967 38 1 0 -1.066609 1.250601 -1.305556 39 1 0 -2.801691 0.105721 -2.519912 40 1 0 -5.984015 -1.469532 0.929091 41 1 0 -5.197451 -0.269619 -3.123652 42 1 0 -3.552825 2.246312 2.319147 43 1 0 3.084789 -1.344040 3.196607 44 1 0 -2.712566 4.514145 -1.073376 45 1 0 5.075996 -0.779176 2.323639 46 1 0 3.135621 -0.260048 -1.474987 47 1 0 7.215984 -0.105228 1.334840 48 1 0 5.296483 0.420238 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430768 0.000000 3 F 8.744363 4.675411 0.000000 4 O 4.596235 4.267137 6.292364 0.000000 5 N 5.057338 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332287 8.711793 3.122569 4.813831 7 N 5.913839 4.733424 6.521573 2.773214 1.349556 8 N 7.137536 4.961747 6.344002 4.780263 2.187893 9 N 9.346056 12.853723 15.787818 9.553854 11.120275 10 C 3.849580 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390092 3.835012 12 C 3.655258 2.960590 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906503 14 C 3.917918 4.080691 6.375410 2.818340 5.020775 15 C 1.747011 4.142338 7.832169 3.016268 4.302255 16 C 5.222221 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610213 2.745112 3.649699 18 C 2.535368 6.254169 9.968282 4.388137 5.656430 19 C 6.530147 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133873 4.647153 21 C 5.939231 3.806903 6.069616 4.199994 1.340826 22 C 1.710503 6.002139 10.143477 5.124974 5.859990 23 C 7.489821 3.587959 1.339283 4.990790 4.982140 24 C 3.975890 7.635056 11.128189 5.189107 6.620366 25 C 7.055343 5.363135 6.576574 4.013981 2.087973 26 C 4.698444 8.709054 12.423478 6.536565 7.700367 27 C 4.972832 8.081374 11.081623 4.940857 6.763908 28 C 6.072932 9.988323 13.529919 7.465479 8.732953 29 C 6.289788 9.444123 12.303400 6.110167 7.916068 30 C 6.761423 10.323625 13.480220 7.286146 8.833736 31 C 8.185746 11.715079 14.740657 8.513446 10.075997 32 H 2.767336 2.329972 6.071569 3.302965 4.099140 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307501 6.344940 3.353590 2.058699 35 H 4.382838 4.941117 6.928963 2.531789 5.190698 36 H 4.786440 3.888614 5.438762 3.106249 5.164700 37 H 3.829623 4.586552 7.060120 3.847238 5.932807 38 H 5.193109 4.597706 6.379754 0.976568 2.439067 39 H 6.457738 4.491117 4.495504 2.324085 3.846817 40 H 6.933472 2.569963 2.608202 5.837233 5.206062 41 H 8.351482 5.192145 2.596894 4.754383 5.442308 42 H 5.844876 3.433855 6.097996 4.874748 2.130485 43 H 2.445343 6.812453 11.102922 6.169392 6.683896 44 H 7.989783 6.364063 7.067373 4.607798 3.129209 45 H 4.428956 8.668122 12.652742 7.015676 7.900193 46 H 4.904738 7.477728 10.168557 4.045265 6.161165 47 H 6.771442 10.836589 14.517404 8.493572 9.611224 48 H 7.113937 9.933172 12.431452 6.284681 8.260834 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965273 2.252688 0.000000 9 N 7.608566 10.732285 12.732943 0.000000 10 C 3.230977 2.969159 4.488044 10.390807 0.000000 11 C 2.494435 4.447391 5.929824 10.046181 1.559950 12 C 3.587279 2.425706 3.605244 10.452171 1.545800 13 C 4.669461 3.409329 4.386213 11.829850 1.533406 14 C 3.018708 5.376507 7.009924 10.085427 2.550052 15 C 1.298405 4.884403 6.488600 8.867674 2.553578 16 C 5.519583 4.296012 4.660021 12.929087 2.574573 17 C 5.495420 3.688848 4.700511 12.221394 2.546873 18 C 1.376535 5.988157 7.756285 6.861725 4.435828 19 C 6.849032 5.215015 5.202810 14.224116 3.864198 20 C 6.830130 4.713761 5.236714 13.573281 3.841973 21 C 6.059418 2.196954 1.323584 12.314932 3.594864 22 C 2.313965 6.459860 7.932418 7.769709 4.804975 23 C 7.391192 5.364041 5.450366 14.493982 4.329291 24 C 2.453224 6.715040 8.616122 5.392294 5.549638 25 C 6.403240 1.322767 1.352569 11.778978 4.116809 26 C 3.743572 7.843650 9.629183 4.830630 6.819577 27 C 2.828296 6.592951 8.676273 4.831227 5.636761 28 C 4.877499 8.717861 10.571984 3.509220 7.924432 29 C 4.213394 7.606884 9.708249 3.509466 6.928176 30 C 5.069971 8.615932 10.612587 2.590977 7.976349 31 C 6.464263 9.754293 11.758145 1.162663 9.295591 32 H 3.327768 4.959209 6.082585 10.933755 2.142264 33 H 2.973358 2.730969 4.162089 9.480833 2.159808 34 H 4.067917 3.300848 3.916562 11.132222 2.193589 35 H 2.788835 5.287391 7.161661 9.302565 2.828823 36 H 4.057098 5.499161 6.959185 11.051055 2.764485 37 H 3.250452 6.381110 7.969302 10.119607 3.498866 38 H 3.788909 1.921114 4.050895 9.739322 1.932030 39 H 5.268633 3.537999 4.939606 11.520395 2.709143 40 H 7.581021 6.051590 5.757980 15.063244 4.726869 41 H 7.571754 5.289487 5.822735 13.982230 4.712028 42 H 6.410512 3.226026 2.152651 12.919209 4.004108 43 H 3.358015 7.318721 8.674587 7.741257 5.824137 44 H 7.105972 2.102384 2.149524 11.944711 4.950609 45 H 4.108459 8.207568 9.828206 5.631447 7.095239 46 H 2.446426 5.909927 8.071719 5.650440 4.878494 47 H 5.844300 9.637816 11.410823 3.492092 8.893845 48 H 4.842047 7.791384 9.955978 3.492745 7.269619 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635375 1.396259 3.628657 4.915837 18 C 3.672381 4.449986 5.905586 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824578 20 C 4.744296 4.800127 2.441083 4.681980 6.168737 21 C 4.896116 2.530898 3.609348 6.111026 5.431397 22 C 3.910863 4.571910 6.187061 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174584 6.526042 24 C 4.938461 5.579239 7.045048 5.325974 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169017 6.680438 8.326436 6.619268 4.728363 27 C 5.218687 5.878892 7.078294 5.346750 4.120638 28 C 7.360434 7.819873 9.434194 7.689382 5.975593 29 C 6.581057 7.144636 8.348151 6.620522 5.505770 30 C 7.542272 8.027884 9.448884 7.694521 6.305335 31 C 8.916428 9.353247 10.749404 8.998844 7.715491 32 H 1.094339 2.812399 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762755 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008179 1.093023 2.718729 38 H 3.220052 2.409674 2.727011 3.781537 3.745977 39 H 3.761998 3.869224 2.130359 3.645894 4.943596 40 H 5.145095 5.084899 3.426300 5.607363 6.464669 41 H 5.629056 5.707708 3.426358 5.391032 7.026956 42 H 5.086384 2.870332 3.919237 6.387158 5.615875 43 H 4.944813 5.449410 7.188718 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275188 6.979244 45 H 6.356976 6.822017 8.582152 6.943211 4.859594 46 H 4.565195 5.319125 6.248857 4.562770 3.713249 47 H 8.300199 8.702595 10.410488 8.673872 6.872183 48 H 7.043915 7.602933 8.608974 6.935645 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814384 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149145 2.424692 0.000000 21 C 3.745210 4.286217 6.826520 4.501787 4.967776 22 C 6.654408 7.289132 1.372956 8.007508 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797217 1.469654 9.267082 9.165118 25 C 4.877422 4.314683 7.252685 5.542761 5.040441 26 C 9.117289 9.143847 2.509714 10.483658 10.510484 27 C 8.133864 7.595222 2.481094 9.430988 8.962461 28 C 10.316550 10.141574 3.778458 11.674546 11.520304 29 C 9.454909 8.764017 3.760549 10.735062 10.120839 30 C 10.473373 9.976684 4.270776 11.794207 11.348862 31 C 11.819968 11.195611 5.699072 13.126098 12.557713 32 H 2.736681 3.856224 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742813 34 H 2.891524 4.123770 4.787414 4.167559 5.117466 35 H 4.548029 3.839390 4.089584 5.566255 4.988449 36 H 3.346982 3.002521 5.342226 4.128548 3.842473 37 H 4.527342 4.630582 4.294433 5.488985 5.574074 38 H 4.015312 2.893672 4.928854 5.069000 4.213311 39 H 3.351918 1.084164 6.606319 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676720 4.781605 7.099786 4.361668 5.342907 43 H 7.572975 8.328512 2.219776 8.915379 9.581943 44 H 5.763279 4.862502 7.957092 6.323620 5.493070 45 H 9.229276 9.525620 2.744174 10.600434 10.868412 46 H 7.384619 6.650042 2.668755 8.634081 8.002273 47 H 11.240574 11.164895 4.653919 12.608480 12.543412 48 H 9.804339 8.857186 4.628125 11.028183 10.178679 21 22 23 24 25 21 C 0.000000 22 C 6.865944 0.000000 23 C 5.039553 8.844996 0.000000 24 C 7.829472 2.537078 9.800739 0.000000 25 C 2.089262 7.654316 5.589873 7.957173 0.000000 26 C 8.832823 3.023226 11.093427 1.402930 9.031067 27 C 8.047338 3.775617 9.772189 1.402359 7.829056 28 C 9.883754 4.406633 12.200191 2.424391 9.869810 29 C 9.185762 4.956928 11.006852 2.425270 8.778178 30 C 10.048590 5.215271 12.166153 2.801317 9.758602 31 C 11.280653 6.619937 13.437477 4.229631 10.842367 32 H 4.931889 4.210330 4.841157 5.685562 6.023751 33 H 3.201081 3.814185 6.125397 4.662891 3.870504 34 H 2.644240 4.596463 5.107484 6.057208 4.134350 35 H 6.395061 4.866623 5.723284 4.890086 6.515651 36 H 6.130168 5.780576 4.312113 6.390235 6.560755 37 H 6.992281 4.638619 5.929269 5.349254 7.579683 38 H 3.676276 5.656404 5.115817 5.627086 3.138940 39 H 4.673780 7.271877 3.372226 7.419971 4.258824 40 H 5.013288 8.508963 2.162165 9.982552 6.291772 41 H 5.752774 9.428329 2.144642 9.837113 5.505498 42 H 1.081205 6.933276 5.137590 8.217405 3.149046 43 H 7.602580 1.080620 9.816392 2.947120 8.460708 44 H 3.135031 8.473576 6.176474 8.521363 1.081467 45 H 8.944378 2.725138 11.329630 2.165027 9.367765 46 H 7.483468 4.041559 8.876570 2.146432 7.166035 47 H 10.712051 5.065681 13.185184 3.407463 10.756268 48 H 9.546021 5.899337 11.167622 3.408630 8.920455 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806946 6.137004 8.074139 7.515957 8.388963 33 H 5.702612 5.025410 6.817198 6.259764 7.062600 34 H 7.053657 6.555542 8.283066 7.862029 8.645619 35 H 6.244816 4.653636 7.180599 5.842798 7.012824 36 H 7.699440 6.337533 8.754485 7.578673 8.706205 37 H 6.537372 5.502655 7.626058 6.756082 7.725653 38 H 6.922996 5.327126 7.787124 6.403038 7.564524 39 H 8.795966 7.039728 9.685867 8.116150 9.387692 40 H 11.140783 10.253861 12.380384 11.585380 12.589253 41 H 11.208763 9.502698 12.145382 10.583284 11.865230 42 H 9.154099 8.591987 10.284762 9.786151 10.577747 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592926 8.246363 10.320280 9.076080 10.086518 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382918 3.255846 0.000000 34 H 10.009840 2.600634 1.779359 0.000000 35 H 8.253059 3.058782 4.262318 4.741962 0.000000 36 H 9.983787 2.497216 4.715091 4.522284 1.776201 37 H 9.031909 2.474115 4.856190 4.871232 1.774238 38 H 8.735354 4.031689 2.595584 3.460929 3.485535 39 H 10.537977 4.316356 4.524811 4.583187 3.536929 40 H 13.947812 4.492464 6.144168 4.647942 6.436510 41 H 13.011040 5.802914 6.595920 6.117683 5.550415 42 H 11.855668 4.892659 3.584229 2.543385 6.828130 43 H 6.630503 5.142564 4.653870 5.377233 5.923068 44 H 11.074497 6.955243 4.764881 5.186566 7.110757 45 H 4.579416 6.841225 5.856689 7.034520 6.728109 46 H 4.595268 5.568568 4.592312 6.086596 3.763748 47 H 2.674670 8.952492 7.678886 9.101196 8.210618 48 H 2.674656 8.044179 6.784458 8.412359 6.042122 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162301 4.703722 2.407472 0.000000 40 H 4.931348 6.133354 6.047615 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394132 7.165900 4.506793 5.344420 4.653002 43 H 6.815866 5.598936 6.650995 8.332530 9.348827 44 H 7.244221 8.325858 3.662486 4.640541 7.107505 45 H 8.026935 6.781989 7.417725 9.289832 11.168938 46 H 5.484510 4.851556 4.468725 6.039647 9.508427 47 H 9.750011 8.557608 8.798370 10.735802 13.276518 48 H 7.809883 7.144142 6.524138 8.104365 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217617 0.000000 43 H 10.473565 7.597268 0.000000 44 H 5.767381 4.166331 9.282263 0.000000 45 H 11.639430 9.143858 2.246342 10.011027 0.000000 46 H 8.494603 8.087806 4.795979 7.560126 4.296988 47 H 13.190851 11.066429 4.697618 11.212235 2.451832 48 H 10.536093 10.232477 6.345081 9.104475 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971953101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000541 -0.000002848 -0.000001965 2 9 0.000000302 -0.000002238 -0.000000638 3 9 -0.000000050 0.000001178 -0.000000161 4 8 -0.000000205 0.000001319 0.000000518 5 7 0.000000284 -0.000001139 0.000002511 6 7 0.000000254 -0.000000107 -0.000001319 7 7 -0.000000400 0.000000247 0.000003606 8 7 -0.000000102 -0.000000855 0.000004629 9 7 -0.000000289 0.000002485 -0.000000015 10 6 0.000000098 0.000000021 0.000000169 11 6 0.000000066 -0.000000293 -0.000001651 12 6 0.000000031 -0.000001203 0.000001230 13 6 0.000000043 0.000000354 -0.000000034 14 6 0.000000035 0.000000959 -0.000002648 15 6 0.000000126 -0.000001048 -0.000001451 16 6 -0.000000050 -0.000000876 -0.000000287 17 6 -0.000000310 0.000001771 0.000000193 18 6 0.000000201 -0.000001062 -0.000001078 19 6 0.000000046 -0.000000535 -0.000000561 20 6 -0.000000353 0.000002025 0.000000339 21 6 0.000000020 -0.000001840 0.000003493 22 6 0.000000453 -0.000002594 -0.000001837 23 6 -0.000000028 0.000000917 -0.000000135 24 6 0.000000126 -0.000000353 -0.000000927 25 6 -0.000000364 0.000000064 0.000004888 26 6 0.000000212 -0.000001111 -0.000001287 27 6 -0.000000202 0.000001215 -0.000000694 28 6 -0.000000015 -0.000000454 -0.000000852 29 6 -0.000000183 0.000001977 -0.000000472 30 6 0.000000012 0.000001140 -0.000000421 31 6 -0.000000185 0.000001874 -0.000000302 32 1 0.000000248 -0.000001309 -0.000001955 33 1 0.000000084 -0.000001416 0.000001327 34 1 0.000000229 -0.000002399 0.000000834 35 1 -0.000000076 0.000001953 -0.000002265 36 1 -0.000000038 0.000001431 -0.000002698 37 1 0.000000149 0.000000669 -0.000003796 38 1 -0.000000266 0.000001419 0.000001675 39 1 -0.000000320 0.000002661 0.000000598 40 1 0.000000246 -0.000001467 -0.000000762 41 1 -0.000000390 0.000003198 0.000000525 42 1 0.000000085 -0.000002948 0.000003317 43 1 0.000000445 -0.000003461 -0.000001947 44 1 -0.000000459 0.000001013 0.000005641 45 1 0.000000374 -0.000002326 -0.000001487 46 1 -0.000000216 0.000001865 -0.000000632 47 1 0.000000156 -0.000001055 -0.000001024 48 1 -0.000000366 0.000003184 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000051 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 59 DE= 3.64D-12 DEPred=-8.83D-12 R=-4.12D-01 Trust test=-4.12D-01 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00186 0.00287 0.00314 0.00482 Eigenvalues --- 0.00564 0.00996 0.01239 0.01475 0.01502 Eigenvalues --- 0.01809 0.01931 0.01951 0.02064 0.02074 Eigenvalues --- 0.02116 0.02138 0.02160 0.02173 0.02182 Eigenvalues --- 0.02207 0.02213 0.02215 0.02239 0.02245 Eigenvalues --- 0.02252 0.02269 0.02277 0.02290 0.02476 Eigenvalues --- 0.02520 0.02612 0.02919 0.03911 0.04646 Eigenvalues --- 0.04874 0.04952 0.05540 0.05607 0.05669 Eigenvalues --- 0.05713 0.05880 0.06428 0.06585 0.07048 Eigenvalues --- 0.07399 0.08187 0.09001 0.09407 0.12395 Eigenvalues --- 0.14150 0.14671 0.15079 0.15652 0.15981 Eigenvalues --- 0.15996 0.16000 0.16005 0.16011 0.16021 Eigenvalues --- 0.16065 0.16080 0.16209 0.16687 0.16939 Eigenvalues --- 0.17822 0.18672 0.20114 0.21553 0.21985 Eigenvalues --- 0.22627 0.22794 0.23303 0.23806 0.23994 Eigenvalues --- 0.24245 0.24456 0.24801 0.24906 0.24968 Eigenvalues --- 0.25086 0.25774 0.25966 0.26568 0.27378 Eigenvalues --- 0.28365 0.29318 0.29846 0.30542 0.31446 Eigenvalues --- 0.31995 0.32991 0.34050 0.34453 0.34474 Eigenvalues --- 0.34537 0.34576 0.34792 0.35195 0.35373 Eigenvalues --- 0.35412 0.35428 0.35485 0.35524 0.35579 Eigenvalues --- 0.35634 0.35762 0.35920 0.36081 0.36558 Eigenvalues --- 0.36930 0.41310 0.41993 0.42536 0.42891 Eigenvalues --- 0.43065 0.43952 0.45350 0.45836 0.46356 Eigenvalues --- 0.46610 0.47194 0.47411 0.47672 0.47918 Eigenvalues --- 0.48963 0.49542 0.49977 0.50930 0.52157 Eigenvalues --- 0.53260 0.54433 0.56590 0.57191 0.61593 Eigenvalues --- 0.63453 0.66059 1.26744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.91819260D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.50585704D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 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1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 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-0.00046 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-1.085723D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701449 2.561191 2 9 0 -3.564261 -1.136252 1.728168 3 9 0 -6.998742 -1.092903 -1.443886 4 8 0 -0.864809 0.296705 -1.249761 5 7 0 -2.135846 2.031930 0.742633 6 7 0 1.551011 -1.019923 0.226967 7 7 0 -1.833817 2.740119 -0.365765 8 7 0 -3.515617 3.729816 0.759693 9 7 0 8.659624 0.911062 -1.678073 10 6 0 -1.554956 -0.206899 -0.135101 11 6 0 -0.884074 -1.560095 0.255052 12 6 0 -1.434227 0.798756 1.032623 13 6 0 -3.029956 -0.450580 -0.476172 14 6 0 -0.801559 -2.504428 -0.945360 15 6 0 0.479735 -1.381731 0.865183 16 6 0 -3.962326 -0.899048 0.459818 17 6 0 -3.507838 -0.232083 -1.769783 18 6 0 2.650974 -0.965581 1.052787 19 6 0 -5.296984 -1.122436 0.166648 20 6 0 -4.838934 -0.442375 -2.115202 21 6 0 -3.140079 2.632458 1.397384 22 6 0 2.402167 -1.304341 2.359823 23 6 0 -5.712425 -0.884542 -1.134608 24 6 0 3.947823 -0.566674 0.488044 25 6 0 -2.691119 3.746051 -0.312399 26 6 0 5.110773 -0.518001 1.271235 27 6 0 4.033770 -0.223683 -0.869005 28 6 0 6.322878 -0.139006 0.720176 29 6 0 5.241016 0.156830 -1.431886 30 6 0 6.394999 0.201370 -0.638374 31 6 0 7.643388 0.592618 -1.211553 32 1 0 -1.525336 -2.012135 1.017955 33 1 0 -0.377074 1.029823 1.186973 34 1 0 -1.850436 0.392218 1.954296 35 1 0 -0.146628 -2.086774 -1.711467 36 1 0 -1.792549 -2.664994 -1.377554 37 1 0 -0.401323 -3.472374 -0.632965 38 1 0 -1.066605 1.250563 -1.305594 39 1 0 -2.801707 0.105681 -2.519920 40 1 0 -5.984017 -1.469480 0.929137 41 1 0 -5.197478 -0.269637 -3.123631 42 1 0 -3.552752 2.246354 2.319138 43 1 0 3.084786 -1.344122 3.196596 44 1 0 -2.712519 4.514128 -1.073431 45 1 0 5.075992 -0.779235 2.323635 46 1 0 3.135599 -0.259992 -1.474966 47 1 0 7.215971 -0.105237 1.334851 48 1 0 5.296453 0.420344 -2.482774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596261 4.267138 6.292363 0.000000 5 N 5.057372 3.612343 6.180065 2.931924 0.000000 6 N 2.560017 5.332274 8.711794 3.122567 4.813796 7 N 5.913878 4.733418 6.521569 2.773211 1.349556 8 N 7.137569 4.961746 6.344016 4.780265 2.187893 9 N 9.346056 12.853690 15.787817 9.553833 11.120177 10 C 3.849597 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363476 2.390092 3.835011 12 C 3.655289 2.960589 6.377720 2.405321 1.448130 13 C 5.008301 2.369545 4.135253 2.417588 2.906505 14 C 3.917903 4.080708 6.375423 2.818333 5.020775 15 C 1.747011 4.142331 7.832167 3.016278 4.302251 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249073 3.613359 3.610212 2.745112 3.649705 18 C 2.535367 6.254151 9.968280 4.388146 5.656404 19 C 6.530140 2.332566 2.343219 4.864601 4.502730 20 C 7.395752 4.108254 2.353428 4.133872 4.647160 21 C 5.939259 3.806905 6.069631 4.199997 1.340827 22 C 1.710503 6.002125 10.143471 5.124996 5.859997 23 C 7.489816 3.587959 1.339283 4.990789 4.982144 24 C 3.975889 7.635034 11.128188 5.189106 6.620316 25 C 7.055381 5.363131 6.576576 4.013981 2.087973 26 C 4.698445 8.709032 12.423476 6.536571 7.700328 27 C 4.972831 8.081347 11.081623 4.940836 6.763825 28 C 6.072933 9.988297 13.529917 7.465477 8.732897 29 C 6.289788 9.444094 12.303401 6.110142 7.915973 30 C 6.761423 10.323596 13.480219 7.286131 8.833654 31 C 8.185746 11.715048 14.740656 8.513427 10.075906 32 H 2.767331 2.329977 6.071559 3.302964 4.099144 33 H 3.258840 3.891392 7.434640 2.590950 2.072422 34 H 3.393715 2.307499 6.344942 3.353590 2.058699 35 H 4.382824 4.941133 6.928986 2.531784 5.190695 36 H 4.786428 3.888641 5.438779 3.106234 5.164701 37 H 3.829595 4.586567 7.060129 3.847234 5.932807 38 H 5.193144 4.597705 6.379750 0.976568 2.439067 39 H 6.457748 4.491118 4.495504 2.324084 3.846824 40 H 6.933461 2.569963 2.608202 5.837233 5.206061 41 H 8.351483 5.192145 2.596894 4.754382 5.442316 42 H 5.844898 3.433862 6.098020 4.874752 2.130485 43 H 2.445343 6.812438 11.102915 6.169417 6.683910 44 H 7.989823 6.364057 7.067372 4.607796 3.129209 45 H 4.428958 8.668103 12.652739 7.015692 7.900178 46 H 4.904736 7.477702 10.168558 4.045231 6.161070 47 H 6.771443 10.836563 14.517402 8.493574 9.611175 48 H 7.113936 9.933140 12.431453 6.284645 8.260722 6 7 8 9 10 6 N 0.000000 7 N 5.093752 0.000000 8 N 6.965237 2.252688 0.000000 9 N 7.608566 10.732190 12.732814 0.000000 10 C 3.230964 2.969156 4.488047 10.390777 0.000000 11 C 2.494436 4.447389 5.929826 10.046181 1.559949 12 C 3.587244 2.425707 3.605244 10.452096 1.545800 13 C 4.669455 3.409325 4.386221 11.829832 1.533406 14 C 3.018723 5.376500 7.009929 10.085456 2.550051 15 C 1.298405 4.884404 6.488596 8.867674 2.553579 16 C 5.519575 4.296007 4.660027 12.929064 2.574573 17 C 5.495421 3.688848 4.700526 12.221388 2.546873 18 C 1.376535 5.988143 7.756255 6.861725 4.435823 19 C 6.849028 5.215009 5.202818 14.224100 3.864199 20 C 6.830133 4.713760 5.236732 13.573281 3.841973 21 C 6.059380 2.196954 1.323584 12.314813 3.594868 22 C 2.313965 6.459880 7.932422 7.769709 4.804982 23 C 7.391191 5.364037 5.450380 14.493976 4.329291 24 C 2.453224 6.715000 8.616063 5.392294 5.549624 25 C 6.403209 1.322767 1.352568 11.778862 4.116809 26 C 3.743572 7.843624 9.629134 4.830630 6.819568 27 C 2.828295 6.592871 8.676177 4.831228 5.636733 28 C 4.877498 8.717816 10.571912 3.509220 7.924417 29 C 4.213393 7.606790 9.708134 3.509467 6.928145 30 C 5.069970 8.615856 10.612484 2.590977 7.976325 31 C 6.464262 9.754206 11.758027 1.162663 9.295564 32 H 3.327770 4.959210 6.082591 10.933758 2.142263 33 H 2.973312 2.730972 4.162088 9.480744 2.159807 34 H 4.067880 3.300848 3.916563 11.132146 2.193589 35 H 2.788848 5.287383 7.161664 9.302592 2.828824 36 H 4.057109 5.499152 6.959194 11.051082 2.764483 37 H 3.250477 6.381105 7.969307 10.119660 3.498866 38 H 3.788900 1.921112 4.050896 9.739278 1.932030 39 H 5.268636 3.538002 4.939623 11.520394 2.709143 40 H 7.581015 6.051583 5.757984 15.063225 4.726869 41 H 7.571759 5.289487 5.822756 13.982238 4.712028 42 H 6.410471 3.226026 2.152651 12.919088 4.004114 43 H 3.358015 7.318749 8.674598 7.741258 5.824147 44 H 7.105944 2.102384 2.149524 11.944594 4.950607 45 H 4.108460 8.207569 9.828184 5.631447 7.095240 46 H 2.446424 5.909830 8.071613 5.650441 4.878459 47 H 5.844300 9.637780 11.410759 3.492092 8.893833 48 H 4.842045 7.791266 9.955840 3.492745 7.269581 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523989 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813426 4.486559 17 C 3.570393 3.635378 1.396259 3.628659 4.915839 18 C 3.672382 4.449961 5.905582 4.275584 2.218705 19 C 4.435441 4.400203 2.450311 4.832733 5.824575 20 C 4.744294 4.800130 2.441084 4.681986 6.168738 21 C 4.896119 2.530898 3.609358 6.111032 5.431390 22 C 3.910863 4.571913 6.187062 4.756922 2.436326 23 C 5.069566 5.082653 2.795979 5.174597 6.526041 24 C 4.938461 5.579196 7.045040 5.325989 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169018 6.680405 8.326431 6.619279 4.728363 27 C 5.218687 5.878823 7.078279 5.346778 4.120637 28 C 7.360434 7.819827 9.434184 7.689397 5.975593 29 C 6.581057 7.144560 8.348132 6.620552 5.505769 30 C 7.542273 8.027819 9.448869 7.694546 6.305334 31 C 8.916429 9.353176 10.749387 8.998870 7.715491 32 H 1.094339 2.812405 2.633392 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149452 2.579392 34 H 2.762755 1.089947 2.829974 4.230686 3.124542 35 H 2.165274 4.185000 3.537889 1.091003 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440917 37 H 2.162968 4.699321 4.008183 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781531 3.745986 39 H 3.761994 3.869227 2.130359 3.645889 4.943600 40 H 5.145097 5.084899 3.426300 5.607382 6.464664 41 H 5.629053 5.707712 3.426358 5.391035 7.026958 42 H 5.086389 2.870333 3.919252 6.387170 5.615865 43 H 4.944812 5.449420 7.188721 5.797049 3.496168 44 H 6.481070 4.457969 5.010570 7.275184 6.979245 45 H 6.356977 6.822002 8.582152 6.943214 4.859595 46 H 4.565194 5.319046 6.248838 4.562804 3.713247 47 H 8.300199 8.702555 10.410480 8.673884 6.872183 48 H 7.043915 7.602845 8.608951 6.935681 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640163 6.814387 0.000000 19 C 1.384617 2.782721 7.998742 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745217 4.286232 6.826486 4.501797 4.967793 22 C 6.654401 7.289138 1.372955 8.007499 8.555839 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917179 7.797218 1.469653 9.267072 9.165121 25 C 4.877420 4.314689 7.252666 5.542759 5.040448 26 C 9.117276 9.143850 2.509714 10.483648 10.510488 27 C 8.133846 7.595217 2.481094 9.430976 8.962462 28 C 10.316534 10.141575 3.778457 11.674533 11.520307 29 C 9.454889 8.764010 3.760549 10.735049 10.120838 30 C 10.473354 9.976680 4.270776 11.794194 11.348863 31 C 11.819947 11.195606 5.699072 13.126084 12.557713 32 H 2.736677 3.856213 4.305583 3.967571 4.822941 33 H 4.135617 4.487370 3.628873 5.466150 5.742815 34 H 2.891524 4.123772 4.787382 4.167560 5.117469 35 H 4.548046 3.839402 4.089590 5.566276 4.988466 36 H 3.347004 3.002518 5.342233 4.128573 3.842476 37 H 4.527353 4.630580 4.294447 5.488997 5.574076 38 H 4.015310 2.893671 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606328 3.866824 2.148128 40 H 2.152414 3.866107 8.650564 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676734 4.781625 7.099746 4.361686 5.342930 43 H 7.572967 8.328519 2.219775 8.915368 9.581946 44 H 5.763275 4.862506 7.957077 6.323615 5.493073 45 H 9.229267 9.525627 2.744175 10.600425 10.868418 46 H 7.384600 6.650034 2.668755 8.634070 8.002271 47 H 11.240558 11.164897 4.653919 12.608467 12.543416 48 H 9.804317 8.857175 4.628125 11.028169 10.178677 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039567 8.844992 0.000000 24 C 7.829412 2.537078 9.800736 0.000000 25 C 2.089262 7.654331 5.589875 7.957126 0.000000 26 C 8.832772 3.023227 11.093424 1.402929 9.031033 27 C 8.047246 3.775617 9.772185 1.402359 7.828967 28 C 9.883682 4.406634 12.200187 2.424391 9.869753 29 C 9.185655 4.956929 11.006848 2.425270 8.778071 30 C 10.048493 5.215272 12.166149 2.801317 9.758512 31 C 11.280543 6.619937 13.437472 4.229631 10.842262 32 H 4.931897 4.210328 4.841148 5.685563 6.023753 33 H 3.201078 3.814195 6.125398 4.662836 3.870505 34 H 2.644240 4.596455 5.107485 6.057159 4.134350 35 H 6.395065 4.866617 5.723305 4.890101 6.515648 36 H 6.130181 5.780572 4.312129 6.390248 6.560753 37 H 6.992286 4.638610 5.929277 5.349282 7.579682 38 H 3.676278 5.656430 5.115814 5.627075 3.138939 39 H 4.673796 7.271889 3.372226 7.419978 4.258834 40 H 5.013296 8.508949 2.162165 9.982538 6.291768 41 H 5.752793 9.428334 2.144642 9.837121 5.505507 42 H 1.081205 6.933264 5.137613 8.217339 3.149046 43 H 7.602584 1.080620 9.816387 2.947120 8.460732 44 H 3.135031 8.473596 6.176473 8.521321 1.081467 45 H 8.944350 2.725139 11.329628 2.165027 9.367758 46 H 7.483367 4.041558 8.876566 2.146432 7.165932 47 H 10.711986 5.065681 13.185180 3.407462 10.756221 48 H 9.545896 5.899337 11.167617 3.408631 8.920322 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137006 8.074141 7.515960 8.388965 33 H 5.702572 5.025323 6.817142 6.259671 7.062521 34 H 7.053616 6.555475 8.283014 7.861955 8.645552 35 H 6.244824 4.653663 7.180613 5.842828 7.012847 36 H 7.699449 6.337556 8.754498 7.578699 8.706226 37 H 6.537392 5.502704 7.626087 6.756136 7.725698 38 H 6.922996 5.327085 7.787112 6.402990 7.564491 39 H 8.795976 7.039727 9.685874 8.116147 9.387694 40 H 11.140768 10.253848 12.380367 11.585365 12.589237 41 H 11.208772 9.502705 12.145391 10.583291 11.865238 42 H 9.154039 8.591895 10.284683 9.786044 10.577646 43 H 2.914467 4.322623 4.250906 5.322127 5.296513 44 H 9.592897 8.246276 10.320227 9.075972 10.086429 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382833 3.255853 0.000000 34 H 10.009768 2.600642 1.779359 0.000000 35 H 8.253085 3.058782 4.262304 4.741960 0.000000 36 H 9.983812 2.497217 4.715086 4.522292 1.776201 37 H 9.031959 2.474114 4.856185 4.871234 1.774238 38 H 8.735314 4.031689 2.595587 3.460930 3.485529 39 H 10.537976 4.316345 4.524814 4.583190 3.536934 40 H 13.947794 4.492461 6.144168 4.647942 6.436532 41 H 13.011048 5.802901 6.595922 6.117686 5.550430 42 H 11.855554 4.892671 3.584226 2.543386 6.828137 43 H 6.630504 5.142561 4.653888 5.377229 5.923060 44 H 11.074391 6.955244 4.764883 5.186566 7.110752 45 H 4.579416 6.841226 5.856673 7.034495 6.728110 46 H 4.595268 5.568570 4.592212 6.086523 3.763785 47 H 2.674670 8.952493 7.678839 9.101149 8.210628 48 H 2.674656 8.044182 6.784351 8.412277 6.042159 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982934 4.816759 0.000000 39 H 3.162285 4.703714 2.407472 0.000000 40 H 4.931377 6.133370 6.047611 4.950174 0.000000 41 H 4.514428 6.282041 4.762392 2.499009 4.299208 42 H 6.394153 7.165910 4.506796 5.344439 4.653018 43 H 6.815859 5.598923 6.651026 8.332544 9.348811 44 H 7.244214 8.325854 3.662484 4.640548 7.107499 45 H 8.026938 6.781995 7.417741 9.289847 11.168924 46 H 5.484538 4.851615 4.468666 6.039640 9.508415 47 H 9.750022 8.557633 8.798364 10.735811 13.276500 48 H 7.809915 7.144207 6.524072 8.104356 11.935727 41 42 43 44 45 41 H 0.000000 42 H 6.217642 0.000000 43 H 10.473570 7.597260 0.000000 44 H 5.767387 4.166331 9.282293 0.000000 45 H 11.639441 9.143819 2.246344 10.011027 0.000000 46 H 8.494608 8.087709 4.795978 7.560022 4.296988 47 H 13.190861 11.066354 4.697619 11.212193 2.451832 48 H 10.536098 10.232355 6.345081 9.104337 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760300 0.0623271 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3980896993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3003. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000439 -0.000002896 -0.000001865 2 9 0.000000340 -0.000002225 -0.000000663 3 9 -0.000000111 0.000001167 -0.000000192 4 8 -0.000000180 0.000001297 0.000000623 5 7 -0.000000227 -0.000000914 0.000002810 6 7 0.000000053 -0.000000158 -0.000001305 7 7 -0.000000151 0.000000292 0.000003428 8 7 -0.000000154 -0.000001312 0.000005007 9 7 -0.000000310 0.000002433 -0.000000029 10 6 -0.000000044 0.000000094 0.000000024 11 6 0.000000168 -0.000000451 -0.000001546 12 6 0.000000125 -0.000001326 0.000001182 13 6 -0.000000054 0.000000285 0.000000036 14 6 0.000000038 0.000001032 -0.000002662 15 6 0.000000211 -0.000000966 -0.000001569 16 6 0.000000167 -0.000000753 -0.000000520 17 6 -0.000000215 0.000001789 0.000000364 18 6 0.000000206 -0.000001086 -0.000001436 19 6 0.000000105 -0.000000578 -0.000000433 20 6 -0.000000185 0.000002096 0.000000241 21 6 -0.000000051 -0.000001785 0.000003524 22 6 0.000000335 -0.000002518 -0.000001646 23 6 -0.000000205 0.000000849 -0.000000094 24 6 0.000000100 -0.000000287 -0.000001183 25 6 -0.000000254 0.000000181 0.000004689 26 6 0.000000207 -0.000001119 -0.000001133 27 6 -0.000000082 0.000001233 -0.000000661 28 6 0.000000143 -0.000000393 -0.000000964 29 6 -0.000000220 0.000001941 -0.000000384 30 6 -0.000000145 0.000001116 -0.000000560 31 6 -0.000000193 0.000001900 -0.000000246 32 1 0.000000295 -0.000001270 -0.000001974 33 1 0.000000119 -0.000001423 0.000001338 34 1 0.000000229 -0.000002369 0.000000771 35 1 -0.000000111 0.000001911 -0.000002242 36 1 -0.000000001 0.000001436 -0.000002685 37 1 0.000000141 0.000000671 -0.000003801 38 1 -0.000000271 0.000001412 0.000001717 39 1 -0.000000360 0.000002680 0.000000624 40 1 0.000000216 -0.000001488 -0.000000760 41 1 -0.000000423 0.000003201 0.000000491 42 1 0.000000206 -0.000002879 0.000003046 43 1 0.000000555 -0.000003465 -0.000001814 44 1 -0.000000445 0.000001044 0.000005618 45 1 0.000000329 -0.000002342 -0.000001463 46 1 -0.000000175 0.000001864 -0.000000614 47 1 0.000000202 -0.000001062 -0.000000984 48 1 -0.000000361 0.000003141 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000041 Search for a local minimum. Step number 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 22 23 24 25 26 27 28 29 30 31 32 33 34 60 DE= -3.64D-12 DEPred=-1.09D-11 R= 3.35D-01 Trust test= 3.35D-01 RLast= 9.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00186 0.00287 0.00313 0.00479 Eigenvalues --- 0.00557 0.00994 0.01242 0.01479 0.01500 Eigenvalues --- 0.01808 0.01936 0.01949 0.02063 0.02074 Eigenvalues --- 0.02117 0.02138 0.02160 0.02172 0.02184 Eigenvalues --- 0.02206 0.02213 0.02216 0.02239 0.02248 Eigenvalues --- 0.02253 0.02270 0.02277 0.02290 0.02476 Eigenvalues --- 0.02520 0.02622 0.02931 0.03904 0.04625 Eigenvalues --- 0.04884 0.04956 0.05545 0.05607 0.05668 Eigenvalues --- 0.05726 0.05886 0.06386 0.06603 0.07080 Eigenvalues --- 0.07413 0.08181 0.08986 0.09408 0.12414 Eigenvalues --- 0.14128 0.14704 0.15100 0.15639 0.15981 Eigenvalues --- 0.15995 0.16000 0.16005 0.16011 0.16022 Eigenvalues --- 0.16066 0.16081 0.16208 0.16694 0.16931 Eigenvalues --- 0.17788 0.18691 0.20198 0.21598 0.21986 Eigenvalues --- 0.22648 0.22807 0.23302 0.23772 0.24014 Eigenvalues --- 0.24247 0.24467 0.24815 0.24916 0.24968 Eigenvalues --- 0.25091 0.25797 0.25983 0.26568 0.27388 Eigenvalues --- 0.28392 0.29315 0.30059 0.30535 0.31385 Eigenvalues --- 0.32005 0.33021 0.34050 0.34454 0.34477 Eigenvalues --- 0.34537 0.34573 0.34794 0.35197 0.35369 Eigenvalues --- 0.35412 0.35424 0.35483 0.35524 0.35580 Eigenvalues --- 0.35640 0.35770 0.35913 0.36081 0.36543 Eigenvalues --- 0.36958 0.41303 0.41997 0.42557 0.42898 Eigenvalues --- 0.43088 0.44003 0.45395 0.45844 0.46389 Eigenvalues --- 0.46594 0.47186 0.47430 0.47667 0.47920 Eigenvalues --- 0.48953 0.49676 0.49888 0.50755 0.52229 Eigenvalues --- 0.53278 0.54415 0.56606 0.57142 0.61531 Eigenvalues --- 0.63455 0.66111 1.26718 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-3.49541956D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18631 0.81369 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002272 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 -0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10623 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 -0.00000 0.00000 -0.73050 D7 1.39076 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 -0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D10 -0.98478 -0.00000 -0.00001 0.00001 -0.00000 -0.98478 D11 1.10153 -0.00000 -0.00001 0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 -0.00001 0.00001 -0.00000 -3.12226 D13 2.11189 -0.00000 -0.00001 0.00001 -0.00000 2.11189 D14 -2.08498 -0.00000 -0.00001 0.00001 -0.00000 -2.08498 D15 -0.02558 -0.00000 -0.00001 0.00001 -0.00000 -0.02558 D16 -0.00528 0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 0.00000 0.00000 -0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 -0.00000 0.00000 -0.00000 -3.13755 D24 0.00515 -0.00000 -0.00000 0.00000 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0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 -0.00000 0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 0.00000 1.13880 D48 -3.09561 -0.00000 -0.00000 0.00000 -0.00000 -3.09561 D49 0.04996 -0.00000 -0.00000 0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 -0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00000 -0.00000 -2.01067 D52 -0.98605 0.00000 -0.00000 0.00000 -0.00000 -0.98605 D53 2.15952 0.00000 -0.00000 0.00000 -0.00000 2.15952 D54 1.12691 -0.00000 -0.00000 0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00000 -0.00000 -3.06441 D57 -1.06921 0.00000 -0.00000 0.00000 -0.00000 -1.06921 D58 3.11140 0.00000 -0.00000 0.00000 -0.00000 3.11140 D59 1.02267 0.00000 -0.00000 0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 -0.00000 0.00000 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-0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11885 -0.00000 -0.00000 -0.00002 -0.00002 -3.11888 D90 0.02299 -0.00000 -0.00000 -0.00002 -0.00002 0.02296 D91 0.02159 -0.00000 -0.00001 -0.00002 -0.00003 0.02157 D92 -3.11975 -0.00000 -0.00001 -0.00002 -0.00003 -3.11978 D93 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00023 D104 -3.13983 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 -0.00000 0.00000 0.00000 3.13973 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.230817D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701431 2.561191 2 9 0 -3.564263 -1.136263 1.728162 3 9 0 -6.998738 -1.092908 -1.443900 4 8 0 -0.864810 0.296719 -1.249754 5 7 0 -2.135858 2.031928 0.742647 6 7 0 1.551014 -1.019920 0.226964 7 7 0 -1.833829 2.740126 -0.365746 8 7 0 -3.515636 3.729808 0.759713 9 7 0 8.659637 0.911026 -1.678082 10 6 0 -1.554958 -0.206893 -0.135098 11 6 0 -0.884071 -1.560089 0.255049 12 6 0 -1.434234 0.798756 1.032632 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801553 -2.504416 -0.945367 15 6 0 0.479737 -1.381723 0.865180 16 6 0 -3.962326 -0.899053 0.459812 17 6 0 -3.507836 -0.232074 -1.769784 18 6 0 2.650976 -0.965573 1.052784 19 6 0 -5.296983 -1.122444 0.166638 20 6 0 -4.838931 -0.442369 -2.115207 21 6 0 -3.140095 2.632448 1.397399 22 6 0 2.402168 -1.304324 2.359823 23 6 0 -5.712422 -0.884544 -1.134617 24 6 0 3.947827 -0.566672 0.488040 25 6 0 -2.691136 3.746053 -0.312377 26 6 0 5.110770 -0.517969 1.271240 27 6 0 4.033783 -0.223721 -0.869018 28 6 0 6.322878 -0.138984 0.720179 29 6 0 5.241031 0.156782 -1.431900 30 6 0 6.395008 0.201353 -0.638380 31 6 0 7.643399 0.592590 -1.211561 32 1 0 -1.525331 -2.012134 1.017950 33 1 0 -0.377083 1.029826 1.186985 34 1 0 -1.850444 0.392211 1.954302 35 1 0 -0.146625 -2.086757 -1.711472 36 1 0 -1.792543 -2.664984 -1.377561 37 1 0 -0.401313 -3.472362 -0.632976 38 1 0 -1.066608 1.250577 -1.305582 39 1 0 -2.801705 0.105697 -2.519918 40 1 0 -5.984016 -1.469495 0.929124 41 1 0 -5.197473 -0.269626 -3.123635 42 1 0 -3.552769 2.246338 2.319149 43 1 0 3.084786 -1.344104 3.196596 44 1 0 -2.712537 4.514135 -1.073404 45 1 0 5.075981 -0.779170 2.323648 46 1 0 3.135617 -0.260053 -1.474985 47 1 0 7.215965 -0.105190 1.334861 48 1 0 5.296475 0.420266 -2.482796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596253 4.267138 6.292363 0.000000 5 N 5.057359 3.612343 6.180064 2.931924 0.000000 6 N 2.560017 5.332278 8.711795 3.122569 4.813806 7 N 5.913866 4.733418 6.521568 2.773212 1.349556 8 N 7.137556 4.961745 6.344013 4.780266 2.187893 9 N 9.346056 12.853701 15.787822 9.553844 11.120210 10 C 3.849591 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390092 3.835011 12 C 3.655278 2.960589 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906505 14 C 3.917908 4.080706 6.375421 2.818334 5.020775 15 C 1.747011 4.142334 7.832168 3.016276 4.302252 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649704 18 C 2.535367 6.254156 9.968281 4.388144 5.656411 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647158 21 C 5.939248 3.806903 6.069628 4.199997 1.340827 22 C 1.710503 6.002128 10.143472 5.124990 5.859993 23 C 7.489816 3.587959 1.339283 4.990790 4.982143 24 C 3.975889 7.635040 11.128189 5.189108 6.620330 25 C 7.055368 5.363130 6.576574 4.013982 2.087973 26 C 4.698444 8.709034 12.423475 6.536565 7.700325 27 C 4.972831 8.081360 11.081629 4.940853 6.763866 28 C 6.072932 9.988301 13.529917 7.465475 8.732902 29 C 6.289788 9.444108 12.303407 6.110160 7.916017 30 C 6.761423 10.323605 13.480223 7.286139 8.833681 31 C 8.185746 11.715058 14.740660 8.513437 10.075936 32 H 2.767332 2.329977 6.071562 3.302964 4.099143 33 H 3.258826 3.891392 7.434639 2.590950 2.072422 34 H 3.393706 2.307499 6.344942 3.353590 2.058699 35 H 4.382829 4.941130 6.928982 2.531784 5.190696 36 H 4.786432 3.888636 5.438777 3.106237 5.164701 37 H 3.829605 4.586565 7.060128 3.847234 5.932807 38 H 5.193134 4.597705 6.379751 0.976568 2.439067 39 H 6.457744 4.491118 4.495504 2.324084 3.846823 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754382 5.442314 42 H 5.844887 3.433859 6.098016 4.874752 2.130485 43 H 2.445343 6.812440 11.102916 6.169410 6.683904 44 H 7.989810 6.364056 7.067370 4.607797 3.129209 45 H 4.428957 8.668099 12.652735 7.015678 7.900156 46 H 4.904737 7.477719 10.168567 4.045261 6.161130 47 H 6.771442 10.836564 14.517399 8.493568 9.611170 48 H 7.113937 9.933158 12.431462 6.284671 8.260782 6 7 8 9 10 6 N 0.000000 7 N 5.093761 0.000000 8 N 6.965248 2.252688 0.000000 9 N 7.608566 10.732226 12.732858 0.000000 10 C 3.230969 2.969156 4.488047 10.390789 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587253 2.425707 3.605244 10.452120 1.545800 13 C 4.669457 3.409325 4.386220 11.829841 1.533406 14 C 3.018718 5.376502 7.009928 10.085447 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519578 4.296006 4.660025 12.929074 2.574573 17 C 5.495422 3.688847 4.700524 12.221395 2.546873 18 C 1.376535 5.988147 7.756262 6.861725 4.435824 19 C 6.849030 5.215009 5.202816 14.224108 3.864199 20 C 6.830133 4.713758 5.236729 13.573286 3.841973 21 C 6.059390 2.196954 1.323584 12.314852 3.594867 22 C 2.313965 6.459874 7.932417 7.769709 4.804979 23 C 7.391192 5.364036 5.450377 14.493982 4.329291 24 C 2.453224 6.715014 8.616080 5.392294 5.549629 25 C 6.403219 1.322767 1.352568 11.778904 4.116809 26 C 3.743572 7.843619 9.629130 4.830630 6.819566 27 C 2.828295 6.592916 8.676225 4.831228 5.636749 28 C 4.877499 8.717819 10.571919 3.509220 7.924418 29 C 4.213394 7.606839 9.708188 3.509467 6.928161 30 C 5.069971 8.615884 10.612518 2.590977 7.976334 31 C 6.464263 9.754238 11.758066 1.162663 9.295574 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973324 2.730972 4.162088 9.480772 2.159807 34 H 4.067889 3.300848 3.916562 11.132169 2.193589 35 H 2.788844 5.287384 7.161664 9.302584 2.828824 36 H 4.057106 5.499153 6.959193 11.051074 2.764484 37 H 3.250469 6.381106 7.969307 10.119642 3.498866 38 H 3.788904 1.921113 4.050897 9.739297 1.932030 39 H 5.268636 3.538001 4.939621 11.520400 2.709143 40 H 7.581017 6.051582 5.757982 15.063233 4.726869 41 H 7.571759 5.289486 5.822753 13.982241 4.712028 42 H 6.410482 3.226026 2.152651 12.919125 4.004114 43 H 3.358015 7.318742 8.674592 7.741257 5.824144 44 H 7.105954 2.102384 2.149524 11.944638 4.950608 45 H 4.108460 8.207543 9.828157 5.631447 7.095230 46 H 2.446425 5.909896 8.071681 5.650441 4.878484 47 H 5.844300 9.637773 11.410753 3.492092 8.893830 48 H 4.842046 7.791334 9.955915 3.492745 7.269604 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813424 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449967 5.905583 4.275582 2.218705 19 C 4.435441 4.400203 2.450311 4.832731 5.824576 20 C 4.744294 4.800129 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571910 6.187061 4.756924 2.436326 23 C 5.069567 5.082653 2.795979 5.174595 6.526041 24 C 4.938461 5.579208 7.045043 5.325985 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169018 6.680403 8.326428 6.619281 4.728363 27 C 5.218687 5.878856 7.078290 5.346763 4.120638 28 C 7.360434 7.819832 9.434185 7.689397 5.975593 29 C 6.581058 7.144594 8.348145 6.620538 5.505769 30 C 7.542273 8.027839 9.448876 7.694538 6.305335 31 C 8.916429 9.353199 10.749395 8.998862 7.715491 32 H 1.094339 2.812404 2.633393 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579393 34 H 2.762755 1.089947 2.829974 4.230685 3.124544 35 H 2.165274 4.185001 3.537887 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745984 39 H 3.761995 3.869227 2.130359 3.645889 4.943599 40 H 5.145097 5.084898 3.426300 5.607379 6.464666 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919250 6.387168 5.615867 43 H 4.944812 5.449415 7.188719 5.797051 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979246 45 H 6.356977 6.821985 8.582144 6.943223 4.859594 46 H 4.565194 5.319094 6.248856 4.562781 3.713248 47 H 8.300200 8.702552 10.410477 8.673888 6.872183 48 H 7.043915 7.602890 8.608969 6.935661 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814387 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286230 6.826494 4.501795 4.967791 22 C 6.654402 7.289136 1.372955 8.007500 8.555838 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917184 7.797219 1.469653 9.267076 9.165122 25 C 4.877419 4.314688 7.252671 5.542758 5.040446 26 C 9.117276 9.143846 2.509713 10.483647 10.510485 27 C 8.133857 7.595226 2.481094 9.430985 8.962469 28 C 10.316536 10.141573 3.778457 11.674535 11.520305 29 C 9.454901 8.764020 3.760549 10.735059 10.120846 30 C 10.473361 9.976685 4.270776 11.794199 11.348867 31 C 11.819955 11.195611 5.699072 13.126091 12.557717 32 H 2.736679 3.856215 4.305583 3.967573 4.822943 33 H 4.135616 4.487369 3.628880 5.466149 5.742814 34 H 2.891524 4.123772 4.787389 4.167560 5.117468 35 H 4.548043 3.839399 4.089589 5.566272 4.988462 36 H 3.347000 3.002519 5.342231 4.128569 3.842476 37 H 4.527352 4.630581 4.294444 5.488996 5.574075 38 H 4.015310 2.893671 4.928858 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650567 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676732 4.781623 7.099754 4.361683 5.342927 43 H 7.572968 8.328516 2.219775 8.915370 9.581944 44 H 5.763275 4.862505 7.957082 6.323614 5.493072 45 H 9.229261 9.525619 2.744174 10.600421 10.868411 46 H 7.384616 6.650049 2.668755 8.634083 8.002283 47 H 11.240557 11.164893 4.653919 12.608466 12.543412 48 H 9.804333 8.857190 4.628125 11.028182 10.178689 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039565 8.844992 0.000000 24 C 7.829428 2.537078 9.800738 0.000000 25 C 2.089262 7.654326 5.589873 7.957141 0.000000 26 C 8.832770 3.023226 11.093422 1.402929 9.031027 27 C 8.047290 3.775617 9.772192 1.402359 7.829015 28 C 9.883689 4.406633 12.200187 2.424391 9.869758 29 C 9.185703 4.956929 11.006856 2.425270 8.778124 30 C 10.048523 5.215271 12.166153 2.801318 9.758544 31 C 11.280578 6.619937 13.437477 4.229632 10.842300 32 H 4.931895 4.210328 4.841150 5.685563 6.023752 33 H 3.201079 3.814190 6.125397 4.662851 3.870505 34 H 2.644240 4.596454 5.107485 6.057171 4.134350 35 H 6.395064 4.866619 5.723301 4.890097 6.515649 36 H 6.130179 5.780573 4.312127 6.390245 6.560754 37 H 6.992286 4.638614 5.929276 5.349274 7.579683 38 H 3.676278 5.656423 5.115815 5.627081 3.138940 39 H 4.673794 7.271885 3.372226 7.419978 4.258833 40 H 5.013293 8.508952 2.162165 9.982542 6.291767 41 H 5.752790 9.428332 2.144642 9.837121 5.505505 42 H 1.081205 6.933263 5.137609 8.217355 3.149046 43 H 7.602580 1.080620 9.816387 2.947119 8.460724 44 H 3.135031 8.473590 6.176471 8.521336 1.081467 45 H 8.944327 2.725138 11.329622 2.165027 9.367730 46 H 7.483429 4.041559 8.876577 2.146432 7.166002 47 H 10.711982 5.065680 13.185178 3.407462 10.756213 48 H 9.545961 5.899337 11.167628 3.408631 8.920398 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806947 6.137005 8.074141 7.515958 8.388965 33 H 5.702570 5.025363 6.817148 6.259711 7.062545 34 H 7.053616 6.555504 8.283019 7.861985 8.645571 35 H 6.244827 4.653648 7.180613 5.842813 7.012840 36 H 7.699452 6.337544 8.754499 7.578686 8.706220 37 H 6.537396 5.502678 7.626086 6.756110 7.725684 38 H 6.922988 5.327113 7.787110 6.403020 7.564506 39 H 8.795970 7.039736 9.685871 8.116157 9.387697 40 H 11.140769 10.253856 12.380370 11.585375 12.589243 41 H 11.208768 9.502710 12.145388 10.583297 11.865240 42 H 9.154038 8.591937 10.284691 9.786089 10.577675 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592891 8.246326 10.320231 9.076029 10.086462 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382859 3.255852 0.000000 34 H 10.009789 2.600640 1.779359 0.000000 35 H 8.253077 3.058782 4.262307 4.741960 0.000000 36 H 9.983804 2.497216 4.715087 4.522290 1.776201 37 H 9.031942 2.474114 4.856186 4.871233 1.774238 38 H 8.735331 4.031689 2.595586 3.460930 3.485530 39 H 10.537981 4.316347 4.524813 4.583190 3.536932 40 H 13.947801 4.492462 6.144168 4.647942 6.436528 41 H 13.011051 5.802904 6.595922 6.117686 5.550427 42 H 11.855588 4.892669 3.584226 2.543386 6.828136 43 H 6.630504 5.142561 4.653882 5.377227 5.923063 44 H 11.074431 6.955244 4.764883 5.186566 7.110754 45 H 4.579416 6.841226 5.856653 7.034481 6.728119 46 H 4.595268 5.568568 4.592269 6.086564 3.763759 47 H 2.674670 8.952493 7.678836 9.101148 8.210632 48 H 2.674656 8.044180 6.784403 8.412316 6.042138 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816759 0.000000 39 H 3.162287 4.703715 2.407472 0.000000 40 H 4.931373 6.133368 6.047612 4.950174 0.000000 41 H 4.514428 6.282042 4.762393 2.499009 4.299208 42 H 6.394149 7.165909 4.506796 5.344437 4.653015 43 H 6.815862 5.598927 6.651018 8.332540 9.348814 44 H 7.244215 8.325855 3.662485 4.640548 7.107498 45 H 8.026947 6.782010 7.417721 9.289836 11.168921 46 H 5.484519 4.851575 4.468713 6.039656 9.508427 47 H 9.750026 8.557638 8.798356 10.735805 13.276500 48 H 7.809897 7.144170 6.524115 8.104372 11.935739 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473568 7.597257 0.000000 44 H 5.767385 4.166331 9.282285 0.000000 45 H 11.639433 9.143799 2.246341 10.010997 0.000000 46 H 8.494617 8.087766 4.795979 7.560095 4.296988 47 H 13.190856 11.066352 4.697618 11.212184 2.451832 48 H 10.536108 10.232416 6.345081 9.104418 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977366385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3171. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3526. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000476 -0.000002918 -0.000001903 2 9 0.000000326 -0.000002223 -0.000000742 3 9 -0.000000129 0.000001163 -0.000000193 4 8 -0.000000183 0.000001348 0.000000575 5 7 -0.000000014 -0.000000993 0.000002606 6 7 0.000000098 -0.000000150 -0.000001327 7 7 -0.000000259 0.000000287 0.000003521 8 7 -0.000000163 -0.000001097 0.000004797 9 7 -0.000000261 0.000002479 -0.000000048 10 6 -0.000000018 0.000000093 0.000000046 11 6 0.000000170 -0.000000427 -0.000001527 12 6 0.000000063 -0.000001279 0.000001207 13 6 -0.000000017 0.000000294 0.000000053 14 6 0.000000033 0.000001016 -0.000002647 15 6 0.000000157 -0.000000971 -0.000001509 16 6 0.000000130 -0.000000805 -0.000000358 17 6 -0.000000259 0.000001773 0.000000280 18 6 0.000000227 -0.000001089 -0.000001348 19 6 0.000000106 -0.000000564 -0.000000448 20 6 -0.000000241 0.000002080 0.000000254 21 6 -0.000000025 -0.000001843 0.000003617 22 6 0.000000360 -0.000002508 -0.000001720 23 6 -0.000000121 0.000000885 -0.000000130 24 6 0.000000088 -0.000000316 -0.000001088 25 6 -0.000000255 0.000000116 0.000004760 26 6 0.000000225 -0.000001132 -0.000001154 27 6 -0.000000099 0.000001243 -0.000000681 28 6 0.000000137 -0.000000416 -0.000000939 29 6 -0.000000197 0.000001980 -0.000000445 30 6 -0.000000097 0.000001127 -0.000000522 31 6 -0.000000289 0.000001847 -0.000000207 32 1 0.000000271 -0.000001274 -0.000001983 33 1 0.000000102 -0.000001414 0.000001339 34 1 0.000000231 -0.000002380 0.000000801 35 1 -0.000000100 0.000001915 -0.000002257 36 1 -0.000000014 0.000001437 -0.000002688 37 1 0.000000137 0.000000676 -0.000003796 38 1 -0.000000275 0.000001393 0.000001701 39 1 -0.000000352 0.000002675 0.000000616 40 1 0.000000214 -0.000001481 -0.000000754 41 1 -0.000000406 0.000003197 0.000000504 42 1 0.000000167 -0.000002914 0.000003155 43 1 0.000000524 -0.000003469 -0.000001832 44 1 -0.000000445 0.000001017 0.000005634 45 1 0.000000351 -0.000002345 -0.000001487 46 1 -0.000000180 0.000001877 -0.000000625 47 1 0.000000183 -0.000001073 -0.000000991 48 1 -0.000000376 0.000003160 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000017 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 61 DE= -4.55D-12 DEPred=-1.23D-11 R= 3.69D-01 Trust test= 3.69D-01 RLast= 5.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00045 0.00184 0.00284 0.00312 0.00479 Eigenvalues --- 0.00556 0.00994 0.01236 0.01479 0.01502 Eigenvalues --- 0.01808 0.01929 0.01947 0.02063 0.02075 Eigenvalues --- 0.02117 0.02138 0.02160 0.02173 0.02183 Eigenvalues --- 0.02206 0.02213 0.02215 0.02239 0.02248 Eigenvalues --- 0.02254 0.02270 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02629 0.02926 0.03915 0.04661 Eigenvalues --- 0.04870 0.04952 0.05537 0.05609 0.05670 Eigenvalues --- 0.05697 0.05883 0.06409 0.06605 0.07060 Eigenvalues --- 0.07407 0.08193 0.08997 0.09415 0.12388 Eigenvalues --- 0.14135 0.14714 0.15083 0.15638 0.15981 Eigenvalues --- 0.15995 0.16000 0.16006 0.16011 0.16022 Eigenvalues --- 0.16066 0.16082 0.16210 0.16708 0.16946 Eigenvalues --- 0.17807 0.18652 0.20161 0.21555 0.21992 Eigenvalues --- 0.22627 0.22806 0.23315 0.23810 0.23996 Eigenvalues --- 0.24248 0.24463 0.24807 0.24910 0.24970 Eigenvalues --- 0.25087 0.25784 0.25978 0.26573 0.27376 Eigenvalues --- 0.28406 0.29323 0.29859 0.30547 0.31377 Eigenvalues --- 0.32016 0.33011 0.34060 0.34453 0.34477 Eigenvalues --- 0.34537 0.34574 0.34794 0.35187 0.35353 Eigenvalues --- 0.35412 0.35426 0.35482 0.35525 0.35578 Eigenvalues --- 0.35634 0.35765 0.35919 0.36069 0.36562 Eigenvalues --- 0.36921 0.41331 0.41993 0.42527 0.42899 Eigenvalues --- 0.43092 0.43969 0.45365 0.45838 0.46363 Eigenvalues --- 0.46622 0.47186 0.47435 0.47669 0.47924 Eigenvalues --- 0.48936 0.49610 0.50000 0.50873 0.52152 Eigenvalues --- 0.53257 0.54437 0.56631 0.57192 0.61591 Eigenvalues --- 0.63477 0.66134 1.26770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-3.64076767D-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: 0.73507 0.26493 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001484 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 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 0.000063 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.119336D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701402 2.561200 2 9 0 -3.564267 -1.136273 1.728156 3 9 0 -6.998730 -1.092920 -1.443918 4 8 0 -0.864807 0.296730 -1.249743 5 7 0 -2.135872 2.031930 0.742655 6 7 0 1.551017 -1.019915 0.226967 7 7 0 -1.833838 2.740132 -0.365733 8 7 0 -3.515660 3.729802 0.759715 9 7 0 8.659645 0.910992 -1.678099 10 6 0 -1.554958 -0.206888 -0.135092 11 6 0 -0.884068 -1.560082 0.255055 12 6 0 -1.434245 0.798760 1.032641 13 6 0 -3.029954 -0.450576 -0.476174 14 6 0 -0.801548 -2.504408 -0.945360 15 6 0 0.479740 -1.381711 0.865186 16 6 0 -3.962326 -0.899060 0.459806 17 6 0 -3.507830 -0.232070 -1.769785 18 6 0 2.650979 -0.965563 1.052787 19 6 0 -5.296981 -1.122456 0.166626 20 6 0 -4.838923 -0.442368 -2.115215 21 6 0 -3.140118 2.632442 1.397400 22 6 0 2.402170 -1.304300 2.359828 23 6 0 -5.712416 -0.884553 -1.134630 24 6 0 3.947831 -0.566671 0.488038 25 6 0 -2.691150 3.746055 -0.312368 26 6 0 5.110778 -0.517979 1.271234 27 6 0 4.033785 -0.223717 -0.869019 28 6 0 6.322886 -0.139003 0.720169 29 6 0 5.241034 0.156778 -1.431905 30 6 0 6.395014 0.201337 -0.638389 31 6 0 7.643406 0.592564 -1.211574 32 1 0 -1.525327 -2.012128 1.017957 33 1 0 -0.377096 1.029834 1.187000 34 1 0 -1.850457 0.392212 1.954308 35 1 0 -0.146621 -2.086748 -1.711466 36 1 0 -1.792538 -2.664980 -1.377554 37 1 0 -0.401304 -3.472353 -0.632970 38 1 0 -1.066608 1.250588 -1.305569 39 1 0 -2.801698 0.105708 -2.519915 40 1 0 -5.984015 -1.469513 0.929108 41 1 0 -5.197462 -0.269624 -3.123643 42 1 0 -3.552798 2.246326 2.319146 43 1 0 3.084787 -1.344071 3.196602 44 1 0 -2.712549 4.514140 -1.073393 45 1 0 5.075991 -0.779184 2.323641 46 1 0 3.135616 -0.260041 -1.474983 47 1 0 7.215977 -0.105218 1.334847 48 1 0 5.296475 0.420263 -2.482800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596244 4.267137 6.292363 0.000000 5 N 5.057349 3.612345 6.180062 2.931923 0.000000 6 N 2.560017 5.332282 8.711794 3.122568 4.813818 7 N 5.913852 4.733421 6.521571 2.773213 1.349556 8 N 7.137547 4.961747 6.344007 4.780264 2.187893 9 N 9.346056 12.853711 15.787818 9.553847 11.120240 10 C 3.849586 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835011 12 C 3.655269 2.960589 6.377718 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417589 2.906504 14 C 3.917913 4.080698 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222220 1.350345 3.589080 3.734581 3.465060 17 C 6.249069 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968281 4.388141 5.656420 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133872 4.647155 21 C 5.939240 3.806904 6.069621 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124982 5.859992 23 C 7.489819 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635047 11.128189 5.189107 6.620347 25 C 7.055356 5.363133 6.576574 4.013981 2.087973 26 C 4.698444 8.709045 12.423477 6.536566 7.700348 27 C 4.972831 8.081365 11.081624 4.940852 6.763882 28 C 6.072932 9.988312 13.529918 7.465477 8.732929 29 C 6.289788 9.444114 12.303402 6.110161 7.916037 30 C 6.761423 10.323614 13.480220 7.286141 8.833706 31 C 8.185746 11.715068 14.740657 8.513440 10.075964 32 H 2.767334 2.329974 6.071565 3.302965 4.099142 33 H 3.258811 3.891392 7.434639 2.590950 2.072422 34 H 3.393700 2.307499 6.344940 3.353590 2.058699 35 H 4.382833 4.941124 6.928973 2.531787 5.190697 36 H 4.786436 3.888625 5.438769 3.106243 5.164700 37 H 3.829614 4.586558 7.060124 3.847236 5.932807 38 H 5.193121 4.597705 6.379753 0.976568 2.439066 39 H 6.457741 4.491118 4.495504 2.324085 3.846819 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351482 5.192145 2.596894 4.754383 5.442311 42 H 5.844883 3.433858 6.098005 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169401 6.683900 44 H 7.989796 6.364060 7.067372 4.607797 3.129209 45 H 4.428956 8.668112 12.652739 7.015678 7.900180 46 H 4.904737 7.477721 10.168560 4.045258 6.161139 47 H 6.771442 10.836577 14.517402 8.493570 9.611200 48 H 7.113937 9.933162 12.431455 6.284671 8.260800 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965260 2.252688 0.000000 9 N 7.608566 10.732252 12.732897 0.000000 10 C 3.230972 2.969157 4.488046 10.390796 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587266 2.425707 3.605244 10.452144 1.545800 13 C 4.669459 3.409327 4.386217 11.829844 1.533406 14 C 3.018713 5.376504 7.009926 10.085437 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553578 16 C 5.519581 4.296010 4.660024 12.929079 2.574573 17 C 5.495421 3.688848 4.700517 12.221393 2.546873 18 C 1.376535 5.988151 7.756273 6.861725 4.435826 19 C 6.849031 5.215012 5.202813 14.224111 3.864199 20 C 6.830132 4.713760 5.236721 13.573282 3.841973 21 C 6.059404 2.196954 1.323584 12.314889 3.594865 22 C 2.313965 6.459867 7.932418 7.769709 4.804977 23 C 7.391192 5.364038 5.450371 14.493980 4.329291 24 C 2.453224 6.715025 8.616100 5.392294 5.549633 25 C 6.403228 1.322767 1.352569 11.778937 4.116809 26 C 3.743572 7.843637 9.629160 4.830630 6.819572 27 C 2.828295 6.592927 8.676243 4.831228 5.636753 28 C 4.877499 8.717841 10.571953 3.509220 7.924425 29 C 4.213394 7.606855 9.708212 3.509466 6.928166 30 C 5.069971 8.615905 10.612550 2.590977 7.976341 31 C 6.464263 9.754262 11.758103 1.162663 9.295582 32 H 3.327769 4.959210 6.082588 10.933756 2.142264 33 H 2.973341 2.730970 4.162089 9.480801 2.159808 34 H 4.067903 3.300848 3.916563 11.132195 2.193589 35 H 2.788840 5.287387 7.161662 9.302574 2.828823 36 H 4.057102 5.499157 6.959189 11.051064 2.764484 37 H 3.250461 6.381108 7.969305 10.119625 3.498866 38 H 3.788906 1.921113 4.050896 9.739307 1.932029 39 H 5.268635 3.538000 4.939613 11.520396 2.709143 40 H 7.581019 6.051586 5.757981 15.063237 4.726869 41 H 7.571756 5.289486 5.822743 13.982234 4.712028 42 H 6.410497 3.226026 2.152651 12.919166 4.004111 43 H 3.358015 7.318731 8.674590 7.741257 5.824140 44 H 7.105962 2.102384 2.149524 11.944670 4.950608 45 H 4.108459 8.207561 9.828188 5.631447 7.095236 46 H 2.446425 5.909902 8.071690 5.650440 4.878485 47 H 5.844300 9.637797 11.410792 3.492092 8.893838 48 H 4.842046 7.791350 9.955937 3.492745 7.269608 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813418 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905584 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431395 22 C 3.910863 4.571910 6.187061 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579223 7.045045 5.325979 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680423 8.326433 6.619274 4.728363 27 C 5.218687 5.878870 7.078290 5.346758 4.120638 28 C 7.360434 7.819854 9.434189 7.689388 5.975593 29 C 6.581057 7.144611 8.348146 6.620531 5.505769 30 C 7.542272 8.027861 9.448879 7.694530 6.305335 31 C 8.916428 9.353222 10.749398 8.998853 7.715491 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607371 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919243 6.387163 5.615871 43 H 4.944812 5.449413 7.188719 5.797054 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356976 6.822005 8.582149 6.943214 4.859594 46 H 4.565194 5.319103 6.248853 4.562778 3.713248 47 H 8.300199 8.702576 10.410483 8.673878 6.872183 48 H 7.043915 7.602906 8.608968 6.935655 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814385 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286223 6.826507 4.501791 4.967782 22 C 6.654405 7.289134 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797218 1.469653 9.267078 9.165120 25 C 4.877421 4.314685 7.252678 5.542760 5.040444 26 C 9.117283 9.143847 2.509713 10.483653 10.510485 27 C 8.133858 7.595222 2.481094 9.430985 8.962463 28 C 10.316543 10.141574 3.778457 11.674540 11.520304 29 C 9.454903 8.764016 3.760549 10.735059 10.120840 30 C 10.473366 9.976683 4.270776 11.794202 11.348863 31 C 11.819960 11.195610 5.699072 13.126093 12.557714 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628892 5.466149 5.742813 34 H 2.891523 4.123770 4.787402 4.167559 5.117466 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128558 3.842474 37 H 4.527347 4.630581 4.294438 5.488990 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781613 7.099770 4.361675 5.342916 43 H 7.572971 8.328514 2.219775 8.915374 9.581944 44 H 5.763278 4.862503 7.957086 6.323618 5.493071 45 H 9.229270 9.525621 2.744174 10.600429 10.868413 46 H 7.384615 6.650042 2.668755 8.634079 8.002275 47 H 11.240566 11.164894 4.653919 12.608474 12.543413 48 H 9.804333 8.857185 4.628125 11.028180 10.178681 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829450 2.537078 9.800738 0.000000 25 C 2.089262 7.654321 5.589874 7.957156 0.000000 26 C 8.832800 3.023226 11.093425 1.402929 9.031050 27 C 8.047309 3.775617 9.772189 1.402359 7.829029 28 C 9.883724 4.406633 12.200189 2.424391 9.869785 29 C 9.185727 4.956929 11.006852 2.425270 8.778144 30 C 10.048555 5.215271 12.166152 2.801317 9.758570 31 C 11.280613 6.619937 13.437476 4.229631 10.842330 32 H 4.931892 4.210329 4.841154 5.685562 6.023752 33 H 3.201080 3.814187 6.125397 4.662871 3.870505 34 H 2.644240 4.596459 5.107483 6.057190 4.134350 35 H 6.395062 4.866621 5.723293 4.890091 6.515649 36 H 6.130173 5.780575 4.312120 6.390240 6.560754 37 H 6.992283 4.638616 5.929273 5.349264 7.579683 38 H 3.676277 5.656413 5.115816 5.627082 3.138940 39 H 4.673786 7.271881 3.372226 7.419974 4.258827 40 H 5.013291 8.508957 2.162165 9.982546 6.291770 41 H 5.752781 9.428331 2.144642 9.837117 5.505501 42 H 1.081205 6.933270 5.137599 8.217380 3.149046 43 H 7.602580 1.080620 9.816390 2.947120 8.460715 44 H 3.135031 8.473582 6.176474 8.521348 1.081467 45 H 8.944359 2.725138 11.329627 2.165027 9.367754 46 H 7.483440 4.041559 8.876571 2.146432 7.166008 47 H 10.712021 5.065681 13.185181 3.407462 10.756244 48 H 9.545983 5.899337 11.167622 3.408631 8.920416 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806946 6.137004 8.074140 7.515958 8.388964 33 H 5.702594 5.025382 6.817174 6.259734 7.062572 34 H 7.053640 6.555520 8.283045 7.862004 8.645595 35 H 6.244820 4.653643 7.180605 5.842806 7.012832 36 H 7.699445 6.337539 8.754491 7.578680 8.706212 37 H 6.537382 5.502669 7.626070 6.756098 7.725669 38 H 6.922993 5.327115 7.787117 6.403024 7.564513 39 H 8.795969 7.039730 9.685869 8.116151 9.387693 40 H 11.140776 10.253857 12.380377 11.585376 12.589247 41 H 11.208766 9.502702 12.145385 10.583288 11.865234 42 H 9.154072 8.591958 10.284729 9.786116 10.577710 43 H 2.914466 4.322623 4.250905 5.322126 5.296513 44 H 9.592911 8.246337 10.320256 9.076046 10.086486 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382887 3.255848 0.000000 34 H 10.009814 2.600637 1.779359 0.000000 35 H 8.253068 3.058782 4.262312 4.741961 0.000000 36 H 9.983795 2.497216 4.715089 4.522287 1.776201 37 H 9.031926 2.474114 4.856188 4.871233 1.774238 38 H 8.735340 4.031689 2.595585 3.460929 3.485532 39 H 10.537978 4.316352 4.524812 4.583188 3.536931 40 H 13.947806 4.492463 6.144167 4.647941 6.436519 41 H 13.011044 5.802909 6.595921 6.117684 5.550421 42 H 11.855626 4.892664 3.584228 2.543385 6.828133 43 H 6.630504 5.142562 4.653876 5.377231 5.923065 44 H 11.074459 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841225 5.856676 7.034505 6.728112 46 H 4.595268 5.568568 4.592284 6.086575 3.763756 47 H 2.674670 8.952492 7.678864 9.101175 8.210623 48 H 2.674656 8.044179 6.784425 8.412334 6.042132 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162294 4.703719 2.407473 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394140 7.165904 4.506794 5.344428 4.653008 43 H 6.815864 5.598932 6.651006 8.332535 9.348820 44 H 7.244218 8.325856 3.662485 4.640544 7.107503 45 H 8.026939 6.781996 7.417726 9.289836 11.168931 46 H 5.484516 4.851571 4.468711 6.039648 9.508425 47 H 9.750017 8.557621 8.798364 10.735804 13.276510 48 H 7.809891 7.144160 6.524120 8.104365 11.935738 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473566 7.597263 0.000000 44 H 5.767383 4.166331 9.282273 0.000000 45 H 11.639433 9.143835 2.246342 10.011017 0.000000 46 H 8.494608 8.087778 4.795979 7.560099 4.296988 47 H 13.190854 11.066395 4.697618 11.212213 2.451832 48 H 10.536097 10.232440 6.345081 9.104435 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975440510 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000457 -0.000002894 -0.000001971 2 9 0.000000287 -0.000002236 -0.000000701 3 9 -0.000000139 0.000001159 -0.000000191 4 8 -0.000000207 0.000001357 0.000000541 5 7 -0.000000048 -0.000001007 0.000002779 6 7 0.000000077 -0.000000204 -0.000001254 7 7 -0.000000227 0.000000248 0.000003443 8 7 -0.000000120 -0.000001146 0.000004858 9 7 -0.000000251 0.000002491 -0.000000042 10 6 -0.000000007 -0.000000026 0.000000118 11 6 0.000000111 -0.000000338 -0.000001560 12 6 0.000000076 -0.000001310 0.000001241 13 6 -0.000000056 0.000000341 -0.000000023 14 6 0.000000036 0.000001001 -0.000002634 15 6 0.000000214 -0.000000973 -0.000001537 16 6 0.000000123 -0.000000813 -0.000000385 17 6 -0.000000209 0.000001749 0.000000342 18 6 0.000000187 -0.000001003 -0.000001336 19 6 0.000000090 -0.000000562 -0.000000451 20 6 -0.000000267 0.000002070 0.000000257 21 6 0.000000025 -0.000001823 0.000003543 22 6 0.000000419 -0.000002601 -0.000001692 23 6 -0.000000083 0.000000910 -0.000000123 24 6 0.000000096 -0.000000315 -0.000001081 25 6 -0.000000322 0.000000197 0.000004740 26 6 0.000000244 -0.000001128 -0.000001168 27 6 -0.000000077 0.000001250 -0.000000754 28 6 0.000000117 -0.000000386 -0.000001021 29 6 -0.000000108 0.000001956 -0.000000354 30 6 -0.000000028 0.000001168 -0.000000575 31 6 -0.000000426 0.000001794 -0.000000161 32 1 0.000000265 -0.000001290 -0.000001990 33 1 0.000000077 -0.000001380 0.000001331 34 1 0.000000246 -0.000002364 0.000000801 35 1 -0.000000096 0.000001925 -0.000002252 36 1 -0.000000014 0.000001430 -0.000002693 37 1 0.000000142 0.000000676 -0.000003804 38 1 -0.000000253 0.000001407 0.000001649 39 1 -0.000000351 0.000002659 0.000000602 40 1 0.000000220 -0.000001475 -0.000000756 41 1 -0.000000411 0.000003198 0.000000502 42 1 0.000000173 -0.000002891 0.000003141 43 1 0.000000528 -0.000003468 -0.000001843 44 1 -0.000000451 0.000001021 0.000005621 45 1 0.000000361 -0.000002328 -0.000001448 46 1 -0.000000193 0.000001858 -0.000000609 47 1 0.000000158 -0.000001058 -0.000000983 48 1 -0.000000384 0.000003153 -0.000000117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001525 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 0.000000026 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 62 DE= -3.05D-11 DEPred=-1.12D-12 R= 2.72D+01 Trust test= 2.72D+01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00045 0.00185 0.00290 0.00314 0.00484 Eigenvalues --- 0.00564 0.00996 0.01240 0.01483 0.01504 Eigenvalues --- 0.01809 0.01933 0.01955 0.02063 0.02075 Eigenvalues --- 0.02117 0.02138 0.02161 0.02173 0.02183 Eigenvalues --- 0.02208 0.02213 0.02216 0.02239 0.02250 Eigenvalues --- 0.02255 0.02270 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02634 0.02924 0.03914 0.04622 Eigenvalues --- 0.04883 0.04956 0.05543 0.05608 0.05669 Eigenvalues --- 0.05722 0.05885 0.06431 0.06609 0.07064 Eigenvalues --- 0.07412 0.08195 0.08997 0.09409 0.12404 Eigenvalues --- 0.14108 0.14698 0.15080 0.15629 0.15981 Eigenvalues --- 0.15995 0.16000 0.16006 0.16011 0.16023 Eigenvalues --- 0.16065 0.16083 0.16207 0.16700 0.16954 Eigenvalues --- 0.17832 0.18672 0.20179 0.21558 0.21986 Eigenvalues --- 0.22636 0.22808 0.23310 0.23818 0.24007 Eigenvalues --- 0.24241 0.24466 0.24812 0.24913 0.24968 Eigenvalues --- 0.25093 0.25796 0.25982 0.26571 0.27392 Eigenvalues --- 0.28392 0.29325 0.29951 0.30567 0.31428 Eigenvalues --- 0.32004 0.33008 0.34058 0.34454 0.34476 Eigenvalues --- 0.34538 0.34572 0.34793 0.35194 0.35376 Eigenvalues --- 0.35413 0.35424 0.35483 0.35525 0.35581 Eigenvalues --- 0.35640 0.35774 0.35915 0.36078 0.36544 Eigenvalues --- 0.36933 0.41277 0.41968 0.42540 0.42899 Eigenvalues --- 0.43080 0.43977 0.45393 0.45844 0.46377 Eigenvalues --- 0.46603 0.47182 0.47438 0.47667 0.47922 Eigenvalues --- 0.48939 0.49652 0.49954 0.50741 0.52204 Eigenvalues --- 0.53265 0.54408 0.56627 0.57175 0.61569 Eigenvalues --- 0.63451 0.66130 1.26719 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.11224339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39219 0.60781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 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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=-3.521014D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701427 2.561193 2 9 0 -3.564264 -1.136265 1.728161 3 9 0 -6.998737 -1.092910 -1.443902 4 8 0 -0.864809 0.296719 -1.249752 5 7 0 -2.135860 2.031929 0.742647 6 7 0 1.551014 -1.019919 0.226965 7 7 0 -1.833830 2.740126 -0.365745 8 7 0 -3.515639 3.729808 0.759711 9 7 0 8.659637 0.911023 -1.678085 10 6 0 -1.554958 -0.206893 -0.135097 11 6 0 -0.884071 -1.560088 0.255051 12 6 0 -1.434236 0.798757 1.032633 13 6 0 -3.029955 -0.450578 -0.476174 14 6 0 -0.801553 -2.504416 -0.945364 15 6 0 0.479738 -1.381721 0.865182 16 6 0 -3.962326 -0.899054 0.459812 17 6 0 -3.507835 -0.232074 -1.769784 18 6 0 2.650976 -0.965572 1.052785 19 6 0 -5.296982 -1.122446 0.166637 20 6 0 -4.838929 -0.442369 -2.115208 21 6 0 -3.140098 2.632448 1.397398 22 6 0 2.402168 -1.304321 2.359824 23 6 0 -5.712421 -0.884546 -1.134619 24 6 0 3.947827 -0.566672 0.488040 25 6 0 -2.691136 3.746053 -0.312377 26 6 0 5.110772 -0.517974 1.271238 27 6 0 4.033782 -0.223716 -0.869017 28 6 0 6.322879 -0.138990 0.720177 29 6 0 5.241030 0.156787 -1.431900 30 6 0 6.395008 0.201351 -0.638381 31 6 0 7.643399 0.592588 -1.211563 32 1 0 -1.525331 -2.012133 1.017953 33 1 0 -0.377085 1.029827 1.186987 34 1 0 -1.850446 0.392212 1.954302 35 1 0 -0.146625 -2.086758 -1.711470 36 1 0 -1.792543 -2.664985 -1.377558 37 1 0 -0.401313 -3.472362 -0.632973 38 1 0 -1.066608 1.250578 -1.305580 39 1 0 -2.801704 0.105698 -2.519917 40 1 0 -5.984016 -1.469497 0.929122 41 1 0 -5.197471 -0.269627 -3.123637 42 1 0 -3.552773 2.246337 2.319147 43 1 0 3.084786 -1.344099 3.196597 44 1 0 -2.712537 4.514135 -1.073404 45 1 0 5.075984 -0.779180 2.323645 46 1 0 3.135614 -0.260044 -1.474983 47 1 0 7.215968 -0.105201 1.334857 48 1 0 5.296472 0.420274 -2.482794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596252 4.267138 6.292363 0.000000 5 N 5.057359 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332278 8.711794 3.122568 4.813807 7 N 5.913865 4.733418 6.521568 2.773212 1.349556 8 N 7.137556 4.961746 6.344012 4.780265 2.187893 9 N 9.346056 12.853701 15.787820 9.553843 11.120212 10 C 3.849591 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835011 12 C 3.655278 2.960589 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906505 14 C 3.917908 4.080704 6.375420 2.818335 5.020775 15 C 1.747011 4.142333 7.832168 3.016275 4.302252 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254156 9.968281 4.388143 5.656412 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133872 4.647157 21 C 5.939247 3.806904 6.069627 4.199997 1.340827 22 C 1.710502 6.002128 10.143473 5.124989 5.859993 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635040 11.128189 5.189107 6.620332 25 C 7.055367 5.363131 6.576574 4.013981 2.087973 26 C 4.698444 8.709036 12.423475 6.536565 7.700330 27 C 4.972831 8.081360 11.081627 4.940851 6.763865 28 C 6.072932 9.988302 13.529917 7.465476 8.732907 29 C 6.289788 9.444107 12.303405 6.110158 7.916016 30 C 6.761423 10.323605 13.480221 7.286138 8.833683 31 C 8.185746 11.715058 14.740658 8.513436 10.075938 32 H 2.767333 2.329976 6.071562 3.302964 4.099143 33 H 3.258824 3.891392 7.434639 2.590950 2.072422 34 H 3.393706 2.307499 6.344941 3.353590 2.058699 35 H 4.382829 4.941129 6.928980 2.531785 5.190696 36 H 4.786432 3.888634 5.438775 3.106238 5.164701 37 H 3.829605 4.586563 7.060127 3.847235 5.932807 38 H 5.193132 4.597705 6.379751 0.976568 2.439067 39 H 6.457744 4.491118 4.495504 2.324085 3.846822 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351482 5.192145 2.596894 4.754382 5.442313 42 H 5.844888 3.433860 6.098014 4.874752 2.130485 43 H 2.445343 6.812441 11.102917 6.169409 6.683904 44 H 7.989809 6.364057 7.067371 4.607797 3.129209 45 H 4.428957 8.668102 12.652736 7.015679 7.900163 46 H 4.904737 7.477717 10.168564 4.045257 6.161125 47 H 6.771442 10.836567 14.517400 8.493568 9.611177 48 H 7.113937 9.933156 12.431460 6.284668 8.260779 6 7 8 9 10 6 N 0.000000 7 N 5.093762 0.000000 8 N 6.965249 2.252688 0.000000 9 N 7.608566 10.732227 12.732860 0.000000 10 C 3.230969 2.969156 4.488047 10.390789 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587255 2.425707 3.605244 10.452122 1.545800 13 C 4.669457 3.409326 4.386220 11.829840 1.533406 14 C 3.018718 5.376502 7.009928 10.085446 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519578 4.296007 4.660025 12.929073 2.574573 17 C 5.495421 3.688847 4.700523 12.221393 2.546873 18 C 1.376535 5.988148 7.756264 6.861725 4.435824 19 C 6.849029 5.215009 5.202816 14.224107 3.864199 20 C 6.830133 4.713759 5.236728 13.573284 3.841973 21 C 6.059392 2.196954 1.323584 12.314854 3.594867 22 C 2.313965 6.459873 7.932418 7.769709 4.804979 23 C 7.391192 5.364036 5.450376 14.493980 4.329291 24 C 2.453224 6.715015 8.616082 5.392294 5.549629 25 C 6.403220 1.322767 1.352568 11.778905 4.116809 26 C 3.743572 7.843623 9.629137 4.830630 6.819567 27 C 2.828295 6.592913 8.676224 4.831227 5.636748 28 C 4.877499 8.717823 10.571925 3.509220 7.924419 29 C 4.213394 7.606837 9.708186 3.509466 6.928160 30 C 5.069971 8.615885 10.612520 2.590977 7.976334 31 C 6.464263 9.754239 11.758069 1.162663 9.295574 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973326 2.730971 4.162088 9.480775 2.159807 34 H 4.067891 3.300848 3.916562 11.132172 2.193589 35 H 2.788844 5.287385 7.161664 9.302583 2.828824 36 H 4.057106 5.499154 6.959192 11.051073 2.764484 37 H 3.250469 6.381106 7.969306 10.119641 3.498866 38 H 3.788904 1.921113 4.050897 9.739296 1.932030 39 H 5.268636 3.538001 4.939620 11.520397 2.709143 40 H 7.581017 6.051583 5.757983 15.063233 4.726869 41 H 7.571758 5.289486 5.822751 13.982239 4.712028 42 H 6.410484 3.226026 2.152651 12.919129 4.004113 43 H 3.358015 7.318740 8.674592 7.741257 5.824143 44 H 7.105954 2.102384 2.149524 11.944639 4.950608 45 H 4.108460 8.207549 9.828166 5.631447 7.095232 46 H 2.446425 5.909890 8.071675 5.650440 4.878482 47 H 5.844300 9.637778 11.410761 3.492092 8.893832 48 H 4.842046 7.791330 9.955911 3.492745 7.269602 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813423 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449968 5.905583 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800129 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571911 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938461 5.579210 7.045043 5.325984 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680407 8.326430 6.619280 4.728363 27 C 5.218687 5.878855 7.078289 5.346764 4.120638 28 C 7.360434 7.819836 9.434185 7.689395 5.975593 29 C 6.581058 7.144594 8.348143 6.620538 5.505769 30 C 7.542273 8.027841 9.448876 7.694537 6.305335 31 C 8.916429 9.353201 10.749394 8.998861 7.715491 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537886 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145097 5.084898 3.426300 5.607377 6.464666 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615868 43 H 4.944812 5.449415 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821991 8.582145 6.943220 4.859594 46 H 4.565194 5.319091 6.248854 4.562783 3.713248 47 H 8.300199 8.702558 10.410478 8.673885 6.872183 48 H 7.043915 7.602888 8.608966 6.935662 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814387 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286229 6.826496 4.501795 4.967789 22 C 6.654403 7.289136 1.372955 8.007501 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917184 7.797219 1.469653 9.267076 9.165121 25 C 4.877420 4.314687 7.252672 5.542759 5.040446 26 C 9.117277 9.143847 2.509714 10.483648 10.510485 27 C 8.133856 7.595224 2.481094 9.430984 8.962467 28 C 10.316537 10.141573 3.778457 11.674536 11.520305 29 C 9.454900 8.764018 3.760549 10.735058 10.120844 30 C 10.473361 9.976684 4.270776 11.794199 11.348865 31 C 11.819955 11.195610 5.699072 13.126090 12.557716 32 H 2.736679 3.856216 4.305583 3.967573 4.822944 33 H 4.135616 4.487369 3.628882 5.466149 5.742814 34 H 2.891524 4.123771 4.787391 4.167559 5.117468 35 H 4.548041 3.839399 4.089588 5.566271 4.988461 36 H 3.346998 3.002519 5.342231 4.128566 3.842476 37 H 4.527351 4.630581 4.294443 5.488994 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781621 7.099756 4.361682 5.342925 43 H 7.572968 8.328516 2.219775 8.915371 9.581944 44 H 5.763276 4.862504 7.957082 6.323615 5.493071 45 H 9.229263 9.525620 2.744174 10.600423 10.868412 46 H 7.384614 6.650046 2.668755 8.634080 8.002280 47 H 11.240559 11.164893 4.653919 12.608468 12.543412 48 H 9.804331 8.857187 4.628125 11.028180 10.178686 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039564 8.844993 0.000000 24 C 7.829431 2.537078 9.800738 0.000000 25 C 2.089262 7.654325 5.589874 7.957142 0.000000 26 C 8.832776 3.023226 11.093423 1.402929 9.031032 27 C 8.047289 3.775617 9.772190 1.402359 7.829013 28 C 9.883696 4.406633 12.200187 2.424391 9.869762 29 C 9.185702 4.956929 11.006854 2.425270 8.778122 30 C 10.048526 5.215271 12.166152 2.801317 9.758545 31 C 11.280581 6.619937 13.437476 4.229631 10.842301 32 H 4.931895 4.210328 4.841151 5.685563 6.023752 33 H 3.201079 3.814190 6.125397 4.662854 3.870505 34 H 2.644239 4.596455 5.107484 6.057174 4.134350 35 H 6.395064 4.866619 5.723300 4.890096 6.515649 36 H 6.130178 5.780573 4.312125 6.390244 6.560754 37 H 6.992285 4.638614 5.929275 5.349273 7.579683 38 H 3.676278 5.656421 5.115815 5.627080 3.138940 39 H 4.673793 7.271885 3.372226 7.419977 4.258831 40 H 5.013293 8.508953 2.162165 9.982543 6.291768 41 H 5.752789 9.428332 2.144642 9.837120 5.505504 42 H 1.081205 6.933264 5.137608 8.217359 3.149046 43 H 7.602580 1.080620 9.816388 2.947120 8.460723 44 H 3.135031 8.473588 6.176472 8.521336 1.081467 45 H 8.944336 2.725138 11.329624 2.165027 9.367738 46 H 7.483425 4.041559 8.876575 2.146432 7.165996 47 H 10.711990 5.065681 13.185179 3.407462 10.756220 48 H 9.545959 5.899337 11.167625 3.408631 8.920393 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388965 33 H 5.702575 5.025363 6.817153 6.259711 7.062548 34 H 7.053621 6.555505 8.283024 7.861986 8.645574 35 H 6.244826 4.653649 7.180612 5.842814 7.012839 36 H 7.699450 6.337544 8.754497 7.578687 8.706219 37 H 6.537393 5.502680 7.626083 6.756111 7.725683 38 H 6.922990 5.327110 7.787112 6.403017 7.564505 39 H 8.795970 7.039733 9.685871 8.116154 9.387696 40 H 11.140770 10.253855 12.380371 11.585374 12.589243 41 H 11.208768 9.502708 12.145388 10.583294 11.865239 42 H 9.154045 8.591936 10.284698 9.786090 10.577679 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592895 8.246322 10.320236 9.076026 10.086463 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382862 3.255851 0.000000 34 H 10.009792 2.600640 1.779359 0.000000 35 H 8.253076 3.058782 4.262308 4.741960 0.000000 36 H 9.983803 2.497216 4.715087 4.522289 1.776201 37 H 9.031941 2.474114 4.856187 4.871233 1.774238 38 H 8.735330 4.031689 2.595586 3.460929 3.485531 39 H 10.537979 4.316348 4.524813 4.583189 3.536933 40 H 13.947801 4.492462 6.144167 4.647941 6.436527 41 H 13.011048 5.802905 6.595922 6.117685 5.550426 42 H 11.855592 4.892668 3.584226 2.543385 6.828136 43 H 6.630504 5.142562 4.653881 5.377229 5.923063 44 H 11.074431 6.955244 4.764883 5.186565 7.110754 45 H 4.579416 6.841226 5.856660 7.034487 6.728117 46 H 4.595268 5.568569 4.592266 6.086562 3.763762 47 H 2.674669 8.952493 7.678842 9.101154 8.210630 48 H 2.674656 8.044180 6.784402 8.412316 6.042140 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982938 4.816760 0.000000 39 H 3.162289 4.703716 2.407472 0.000000 40 H 4.931370 6.133366 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394148 7.165908 4.506796 5.344436 4.653014 43 H 6.815862 5.598928 6.651016 8.332539 9.348815 44 H 7.244216 8.325856 3.662485 4.640547 7.107499 45 H 8.026944 6.782006 7.417724 9.289837 11.168923 46 H 5.484520 4.851579 4.468707 6.039652 9.508425 47 H 9.750024 8.557634 8.798358 10.735805 13.276502 48 H 7.809898 7.144173 6.524111 8.104369 11.935737 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473568 7.597259 0.000000 44 H 5.767385 4.166331 9.282283 0.000000 45 H 11.639433 9.143808 2.246342 10.011004 0.000000 46 H 8.494614 8.087762 4.795979 7.560088 4.296988 47 H 13.190856 11.066361 4.697618 11.212190 2.451832 48 H 10.536104 10.232414 6.345081 9.104412 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977591210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3020 218. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1871. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2999 294. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002881 -0.000001936 2 9 0.000000312 -0.000002236 -0.000000682 3 9 -0.000000118 0.000001162 -0.000000191 4 8 -0.000000193 0.000001346 0.000000571 5 7 -0.000000083 -0.000000981 0.000002736 6 7 0.000000093 -0.000000189 -0.000001295 7 7 -0.000000201 0.000000265 0.000003493 8 7 -0.000000184 -0.000001164 0.000004902 9 7 -0.000000293 0.000002458 -0.000000031 10 6 -0.000000023 0.000000042 0.000000085 11 6 0.000000139 -0.000000387 -0.000001562 12 6 0.000000092 -0.000001303 0.000001215 13 6 -0.000000040 0.000000317 0.000000006 14 6 0.000000032 0.000001011 -0.000002644 15 6 0.000000187 -0.000000979 -0.000001521 16 6 0.000000117 -0.000000797 -0.000000434 17 6 -0.000000221 0.000001770 0.000000333 18 6 0.000000215 -0.000001048 -0.000001342 19 6 0.000000094 -0.000000569 -0.000000454 20 6 -0.000000249 0.000002077 0.000000257 21 6 0.000000018 -0.000001827 0.000003524 22 6 0.000000388 -0.000002551 -0.000001686 23 6 -0.000000120 0.000000883 -0.000000108 24 6 0.000000103 -0.000000307 -0.000001094 25 6 -0.000000270 0.000000163 0.000004714 26 6 0.000000214 -0.000001130 -0.000001160 27 6 -0.000000115 0.000001238 -0.000000693 28 6 0.000000104 -0.000000423 -0.000000905 29 6 -0.000000217 0.000001957 -0.000000427 30 6 -0.000000099 0.000001130 -0.000000536 31 6 -0.000000197 0.000001881 -0.000000255 32 1 0.000000273 -0.000001281 -0.000001984 33 1 0.000000087 -0.000001402 0.000001334 34 1 0.000000239 -0.000002370 0.000000799 35 1 -0.000000100 0.000001920 -0.000002252 36 1 -0.000000010 0.000001432 -0.000002689 37 1 0.000000141 0.000000674 -0.000003802 38 1 -0.000000260 0.000001401 0.000001679 39 1 -0.000000358 0.000002672 0.000000611 40 1 0.000000222 -0.000001482 -0.000000761 41 1 -0.000000414 0.000003201 0.000000500 42 1 0.000000170 -0.000002896 0.000003123 43 1 0.000000522 -0.000003462 -0.000001848 44 1 -0.000000451 0.000001038 0.000005620 45 1 0.000000355 -0.000002336 -0.000001472 46 1 -0.000000185 0.000001872 -0.000000615 47 1 0.000000185 -0.000001067 -0.000000989 48 1 -0.000000369 0.000003160 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 63 DE= 0.00D+00 DEPred=-3.52D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00045 0.00185 0.00286 0.00313 0.00479 Eigenvalues --- 0.00556 0.00994 0.01238 0.01483 0.01501 Eigenvalues --- 0.01809 0.01934 0.01948 0.02063 0.02075 Eigenvalues --- 0.02117 0.02138 0.02161 0.02173 0.02183 Eigenvalues --- 0.02206 0.02214 0.02216 0.02239 0.02250 Eigenvalues --- 0.02257 0.02270 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02640 0.02929 0.03912 0.04645 Eigenvalues --- 0.04881 0.04955 0.05543 0.05609 0.05670 Eigenvalues --- 0.05724 0.05885 0.06414 0.06621 0.07072 Eigenvalues --- 0.07417 0.08189 0.08994 0.09413 0.12401 Eigenvalues --- 0.14116 0.14720 0.15082 0.15620 0.15981 Eigenvalues --- 0.15994 0.16000 0.16006 0.16011 0.16023 Eigenvalues --- 0.16070 0.16084 0.16207 0.16707 0.16940 Eigenvalues --- 0.17807 0.18679 0.20188 0.21567 0.21988 Eigenvalues --- 0.22638 0.22817 0.23312 0.23801 0.24013 Eigenvalues --- 0.24255 0.24471 0.24814 0.24916 0.24969 Eigenvalues --- 0.25093 0.25798 0.25992 0.26576 0.27384 Eigenvalues --- 0.28413 0.29321 0.30013 0.30548 0.31387 Eigenvalues --- 0.32008 0.33019 0.34065 0.34454 0.34478 Eigenvalues --- 0.34538 0.34575 0.34794 0.35193 0.35362 Eigenvalues --- 0.35413 0.35426 0.35482 0.35525 0.35581 Eigenvalues --- 0.35639 0.35777 0.35917 0.36081 0.36554 Eigenvalues --- 0.36929 0.41314 0.41976 0.42538 0.42905 Eigenvalues --- 0.43088 0.43989 0.45386 0.45843 0.46365 Eigenvalues --- 0.46597 0.47187 0.47440 0.47669 0.47924 Eigenvalues --- 0.48928 0.49664 0.49963 0.50734 0.52192 Eigenvalues --- 0.53270 0.54412 0.56622 0.57186 0.61577 Eigenvalues --- 0.63444 0.66150 1.26758 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.10082647D-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= 4.51333416D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00000 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0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00001 1.24451 D32 -2.99042 -0.00000 0.00000 -0.00001 -0.00001 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00001 -0.82601 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22223 D36 1.17263 -0.00000 0.00000 -0.00001 -0.00001 1.17262 D37 -2.94205 -0.00000 0.00000 -0.00001 -0.00001 -2.94206 D38 -0.89381 -0.00000 0.00000 -0.00001 -0.00001 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 0.00000 -0.00000 -0.00000 1.12695 D51 -2.01067 -0.00000 0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98605 -0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91792 -0.00000 0.00000 -0.00002 -0.00002 1.91789 D64 -1.25098 -0.00000 0.00000 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0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11887 0.00000 0.00000 -0.00003 -0.00003 -3.11890 D90 0.02297 -0.00000 0.00000 -0.00003 -0.00003 0.02294 D91 0.02157 -0.00000 0.00000 -0.00003 -0.00003 0.02154 D92 -3.11977 -0.00000 0.00000 -0.00003 -0.00003 -3.11980 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00200 D103 0.00023 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000038 0.000004 NO Predicted change in Energy=-3.810856D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701386 2.561197 2 9 0 -3.564268 -1.136290 1.728148 3 9 0 -6.998726 -1.092925 -1.443932 4 8 0 -0.864809 0.296748 -1.249735 5 7 0 -2.135885 2.031928 0.742673 6 7 0 1.551020 -1.019912 0.226961 7 7 0 -1.833851 2.740140 -0.365710 8 7 0 -3.515680 3.729794 0.759741 9 7 0 8.659661 0.910950 -1.678108 10 6 0 -1.554960 -0.206880 -0.135089 11 6 0 -0.884065 -1.560075 0.255050 12 6 0 -1.434253 0.798759 1.032651 13 6 0 -3.029954 -0.450573 -0.476176 14 6 0 -0.801543 -2.504394 -0.945371 15 6 0 0.479742 -1.381703 0.865181 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507829 -0.232057 -1.769786 18 6 0 2.650981 -0.965555 1.052783 19 6 0 -5.296979 -1.122467 0.166615 20 6 0 -4.838920 -0.442358 -2.115219 21 6 0 -3.140135 2.632432 1.397420 22 6 0 2.402170 -1.304285 2.359826 23 6 0 -5.712413 -0.884554 -1.134640 24 6 0 3.947835 -0.566670 0.488034 25 6 0 -2.691168 3.746059 -0.312339 26 6 0 5.110771 -0.517930 1.271242 27 6 0 4.033802 -0.223772 -0.869037 28 6 0 6.322883 -0.138965 0.720177 29 6 0 5.241055 0.156711 -1.431924 30 6 0 6.395024 0.201316 -0.638396 31 6 0 7.643419 0.592532 -1.211582 32 1 0 -1.525323 -2.012128 1.017949 33 1 0 -0.377105 1.029837 1.187014 34 1 0 -1.850466 0.392203 1.954315 35 1 0 -0.146618 -2.086727 -1.711475 36 1 0 -1.792532 -2.664967 -1.377565 37 1 0 -0.401296 -3.472339 -0.632986 38 1 0 -1.066613 1.250605 -1.305555 39 1 0 -2.801697 0.105730 -2.519912 40 1 0 -5.984014 -1.469533 0.929092 41 1 0 -5.197459 -0.269606 -3.123647 42 1 0 -3.552815 2.246307 2.319161 43 1 0 3.084787 -1.344055 3.196600 44 1 0 -2.712569 4.514149 -1.073358 45 1 0 5.075974 -0.779087 2.323661 46 1 0 3.135642 -0.260131 -1.475011 47 1 0 7.215965 -0.105143 1.334865 48 1 0 5.296507 0.420152 -2.482830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596236 4.267137 6.292364 0.000000 5 N 5.057336 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332286 8.711795 3.122571 4.813830 7 N 5.913839 4.733423 6.521570 2.773213 1.349556 8 N 7.137533 4.961749 6.344005 4.780264 2.187893 9 N 9.346055 12.853723 15.787825 9.553862 11.120278 10 C 3.849579 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390092 3.835012 12 C 3.655257 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906503 14 C 3.917919 4.080693 6.375412 2.818339 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302255 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254165 9.968282 4.388140 5.656427 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133873 4.647154 21 C 5.939227 3.806906 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124976 5.859987 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635053 11.128191 5.189111 6.620363 25 C 7.055342 5.363135 6.576573 4.013981 2.087973 26 C 4.698443 8.709043 12.423474 6.536557 7.700338 27 C 4.972832 8.081381 11.081634 4.940877 6.763937 28 C 6.072932 9.988314 13.529917 7.465474 8.732929 29 C 6.289789 9.444131 12.303412 6.110186 7.916094 30 C 6.761423 10.323624 13.480226 7.286152 8.833737 31 C 8.185746 11.715079 14.740663 8.513453 10.075999 32 H 2.767335 2.329972 6.071567 3.302965 4.099141 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393690 2.307500 6.344940 3.353590 2.058699 35 H 4.382838 4.941120 6.928968 2.531788 5.190698 36 H 4.786441 3.888618 5.438766 3.106246 5.164699 37 H 3.829624 4.586553 7.060122 3.847238 5.932807 38 H 5.193111 4.597706 6.379753 0.976568 2.439066 39 H 6.457738 4.491118 4.495504 2.324086 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844871 3.433859 6.098003 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169395 6.683894 44 H 7.989782 6.364062 7.067372 4.607797 3.129209 45 H 4.428955 8.668102 12.652731 7.015659 7.900142 46 H 4.904739 7.477745 10.168575 4.045302 6.161222 47 H 6.771441 10.836575 14.517398 8.493561 9.611184 48 H 7.113938 9.933185 12.431470 6.284708 8.260880 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965272 2.252688 0.000000 9 N 7.608567 10.732293 12.732946 0.000000 10 C 3.230977 2.969157 4.488045 10.390810 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587277 2.425707 3.605244 10.452172 1.545800 13 C 4.669462 3.409327 4.386216 11.829856 1.533406 14 C 3.018709 5.376505 7.009925 10.085428 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519584 4.296011 4.660024 12.929090 2.574573 17 C 5.495423 3.688846 4.700514 12.221403 2.546873 18 C 1.376535 5.988156 7.756281 6.861725 4.435828 19 C 6.849033 5.215013 5.202813 14.224120 3.864198 20 C 6.830133 4.713759 5.236718 13.573290 3.841973 21 C 6.059416 2.196954 1.323584 12.314932 3.594865 22 C 2.313965 6.459860 7.932413 7.769708 4.804974 23 C 7.391193 5.364038 5.450370 14.493989 4.329291 24 C 2.453224 6.715040 8.616118 5.392294 5.549639 25 C 6.403240 1.322767 1.352569 11.778985 4.116809 26 C 3.743573 7.843623 9.629147 4.830630 6.819567 27 C 2.828296 6.592986 8.676306 4.831227 5.636775 28 C 4.877500 8.717838 10.571953 3.509220 7.924425 29 C 4.213395 7.606918 9.708281 3.509466 6.928189 30 C 5.069972 8.615937 10.612587 2.590977 7.976352 31 C 6.464264 9.754300 11.758147 1.162663 9.295595 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973355 2.730970 4.162089 9.480834 2.159808 34 H 4.067914 3.300848 3.916562 11.132222 2.193589 35 H 2.788836 5.287389 7.161662 9.302566 2.828824 36 H 4.057099 5.499158 6.959187 11.051056 2.764485 37 H 3.250453 6.381109 7.969304 10.119607 3.498866 38 H 3.788912 1.921113 4.050896 9.739331 1.932030 39 H 5.268636 3.537998 4.939609 11.520406 2.709143 40 H 7.581021 6.051588 5.757982 15.063247 4.726869 41 H 7.571757 5.289485 5.822739 13.982241 4.712028 42 H 6.410509 3.226026 2.152651 12.919207 4.004110 43 H 3.358015 7.318723 8.674583 7.741257 5.824137 44 H 7.105972 2.102384 2.149524 11.944721 4.950608 45 H 4.108460 8.207518 9.828142 5.631447 7.095221 46 H 2.446426 5.909995 8.071785 5.650440 4.878522 47 H 5.844301 9.637778 11.410772 3.492092 8.893832 48 H 4.842047 7.791440 9.956035 3.492745 7.269639 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449983 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526042 24 C 4.938461 5.579237 7.045050 5.325976 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680415 8.326429 6.619280 4.728364 27 C 5.218688 5.878913 7.078307 5.346740 4.120639 28 C 7.360435 7.819855 9.434189 7.689392 5.975594 29 C 6.581059 7.144655 8.348163 6.620513 5.505771 30 C 7.542273 8.027884 9.448888 7.694522 6.305336 31 C 8.916430 9.353248 10.749408 8.998844 7.715492 32 H 1.094339 2.812400 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145095 5.084899 3.426300 5.607366 6.464668 41 H 5.629056 5.707708 3.426358 5.391033 7.026957 42 H 5.086386 2.870332 3.919242 6.387161 5.615873 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821976 8.582137 6.943231 4.859594 46 H 4.565195 5.319169 6.248881 4.562746 3.713250 47 H 8.300200 8.702566 10.410478 8.673887 6.872184 48 H 7.043916 7.602965 8.608993 6.935629 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826515 4.501791 4.967780 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797220 1.469654 9.267082 9.165122 25 C 4.877422 4.314683 7.252684 5.542761 5.040442 26 C 9.117281 9.143842 2.509713 10.483651 10.510481 27 C 8.133874 7.595237 2.481094 9.430997 8.962475 28 C 10.316544 10.141572 3.778458 11.674541 11.520303 29 C 9.454919 8.764032 3.760549 10.735072 10.120853 30 C 10.473375 9.976691 4.270776 11.794210 11.348869 31 C 11.819971 11.195618 5.699072 13.126102 12.557721 32 H 2.736680 3.856222 4.305583 3.967576 4.822950 33 H 4.135616 4.487368 3.628900 5.466149 5.742813 34 H 2.891524 4.123770 4.787410 4.167559 5.117466 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342228 4.128552 3.842474 37 H 4.527344 4.630582 4.294436 5.488987 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781611 7.099779 4.361674 5.342913 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862501 7.957091 6.323618 5.493069 45 H 9.229260 9.525608 2.744174 10.600420 10.868402 46 H 7.384638 6.650067 2.668756 8.634098 8.002294 47 H 11.240563 11.164888 4.653918 12.608470 12.543407 48 H 9.804356 8.857208 4.628125 11.028199 10.178700 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829467 2.537077 9.800741 0.000000 25 C 2.089262 7.654314 5.589873 7.957172 0.000000 26 C 8.832789 3.023225 11.093422 1.402930 9.031035 27 C 8.047366 3.775618 9.772200 1.402359 7.829093 28 C 9.883724 4.406632 12.200188 2.424391 9.869783 29 C 9.185789 4.956929 11.006864 2.425270 8.778214 30 C 10.048588 5.215271 12.166158 2.801317 9.758606 31 C 11.280652 6.619936 13.437483 4.229631 10.842373 32 H 4.931891 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814182 6.125396 4.662888 3.870505 34 H 2.644239 4.596458 5.107483 6.057204 4.134350 35 H 6.395063 4.866624 5.723289 4.890088 6.515650 36 H 6.130171 5.780577 4.312116 6.390237 6.560754 37 H 6.992282 4.638621 5.929271 5.349256 7.579683 38 H 3.676277 5.656406 5.115817 5.627090 3.138940 39 H 4.673783 7.271878 3.372226 7.419976 4.258824 40 H 5.013292 8.508959 2.162165 9.982551 6.291771 41 H 5.752778 9.428329 2.144642 9.837118 5.505498 42 H 1.081205 6.933268 5.137596 8.217398 3.149046 43 H 7.602575 1.080620 9.816390 2.947119 8.460707 44 H 3.135031 8.473575 6.176473 8.521364 1.081467 45 H 8.944318 2.725136 11.329618 2.165027 9.367706 46 H 7.483526 4.041560 8.876589 2.146432 7.166106 47 H 10.712004 5.065679 13.185177 3.407463 10.756222 48 H 9.546070 5.899337 11.167640 3.408631 8.920517 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702585 5.025434 6.817175 6.259785 7.062599 34 H 7.053635 6.555559 8.283047 7.862044 8.645617 35 H 6.244827 4.653624 7.180609 5.842789 7.012825 36 H 7.699451 6.337523 8.754494 7.578665 8.706206 37 H 6.537393 5.502636 7.626074 6.756066 7.725654 38 H 6.922982 5.327154 7.787114 6.403065 7.564531 39 H 8.795963 7.039745 9.685867 8.116167 9.387701 40 H 11.140775 10.253869 12.380378 11.585388 12.589255 41 H 11.208761 9.502713 12.145383 10.583300 11.865239 42 H 9.154063 8.592012 10.284731 9.786174 10.577743 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592894 8.246403 10.320253 9.076120 10.086524 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382918 3.255847 0.000000 34 H 10.009839 2.600635 1.779359 0.000000 35 H 8.253060 3.058782 4.262316 4.741962 0.000000 36 H 9.983788 2.497216 4.715090 4.522285 1.776201 37 H 9.031909 2.474114 4.856190 4.871232 1.774238 38 H 8.735362 4.031689 2.595585 3.460929 3.485534 39 H 10.537986 4.316354 4.524812 4.583188 3.536931 40 H 13.947814 4.492463 6.144168 4.647941 6.436514 41 H 13.011050 5.802912 6.595920 6.117683 5.550419 42 H 11.855665 4.892662 3.584228 2.543385 6.828132 43 H 6.630503 5.142563 4.653869 5.377229 5.923068 44 H 11.074505 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856641 7.034480 6.728128 46 H 4.595268 5.568566 4.592362 6.086632 3.763721 47 H 2.674670 8.952493 7.678851 9.101167 8.210633 48 H 2.674656 8.044178 6.784493 8.412387 6.042105 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162298 4.703721 2.407472 0.000000 40 H 4.931353 6.133356 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344425 4.653008 43 H 6.815866 5.598937 6.650998 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107504 45 H 8.026954 6.782024 7.417696 9.289822 11.168924 46 H 5.484489 4.851516 4.468779 6.039674 9.508443 47 H 9.750025 8.557635 8.798350 10.735796 13.276507 48 H 7.809868 7.144113 6.524179 8.104390 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473565 7.597260 0.000000 44 H 5.767380 4.166331 9.282264 0.000000 45 H 11.639422 9.143797 2.246339 10.010967 0.000000 46 H 8.494625 8.087857 4.795980 7.560201 4.296988 47 H 13.190848 11.066381 4.697616 11.212188 2.451832 48 H 10.536115 10.232520 6.345081 9.104543 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970109921 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 211. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 211. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000355 -0.000002899 -0.000001921 2 9 0.000000266 -0.000002227 -0.000000735 3 9 -0.000000130 0.000001161 -0.000000180 4 8 -0.000000206 0.000001321 0.000000547 5 7 0.000000175 -0.000001093 0.000002616 6 7 0.000000150 -0.000000172 -0.000001112 7 7 -0.000000357 0.000000337 0.000003499 8 7 -0.000000009 -0.000000994 0.000004636 9 7 -0.000000325 0.000002478 -0.000000005 10 6 0.000000090 -0.000000016 0.000000068 11 6 0.000000124 -0.000000335 -0.000001546 12 6 0.000000072 -0.000001247 0.000001207 13 6 -0.000000029 0.000000365 -0.000000074 14 6 0.000000040 0.000000980 -0.000002645 15 6 0.000000337 -0.000000953 -0.000001602 16 6 0.000000124 -0.000000858 -0.000000172 17 6 -0.000000291 0.000001763 0.000000243 18 6 0.000000103 -0.000001009 -0.000001473 19 6 0.000000045 -0.000000555 -0.000000482 20 6 -0.000000297 0.000002044 0.000000309 21 6 -0.000000072 -0.000001814 0.000003559 22 6 0.000000492 -0.000002573 -0.000001773 23 6 -0.000000026 0.000000940 -0.000000232 24 6 0.000000086 -0.000000343 -0.000001015 25 6 -0.000000382 0.000000112 0.000004860 26 6 0.000000134 -0.000001144 -0.000001245 27 6 -0.000000120 0.000001238 -0.000000672 28 6 0.000000057 -0.000000449 -0.000000891 29 6 -0.000000215 0.000001968 -0.000000387 30 6 -0.000000109 0.000001138 -0.000000545 31 6 -0.000000123 0.000001886 -0.000000304 32 1 0.000000247 -0.000001304 -0.000001963 33 1 0.000000103 -0.000001400 0.000001335 34 1 0.000000210 -0.000002404 0.000000845 35 1 -0.000000089 0.000001942 -0.000002255 36 1 -0.000000031 0.000001432 -0.000002696 37 1 0.000000143 0.000000678 -0.000003800 38 1 -0.000000274 0.000001395 0.000001685 39 1 -0.000000324 0.000002661 0.000000616 40 1 0.000000222 -0.000001478 -0.000000740 41 1 -0.000000395 0.000003192 0.000000536 42 1 0.000000115 -0.000002931 0.000003256 43 1 0.000000536 -0.000003461 -0.000001832 44 1 -0.000000448 0.000000990 0.000005658 45 1 0.000000372 -0.000002357 -0.000001452 46 1 -0.000000184 0.000001882 -0.000000598 47 1 0.000000205 -0.000001072 -0.000000993 48 1 -0.000000365 0.000003187 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000042 Search for a local minimum. Step number 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 22 23 24 25 26 27 28 29 30 31 32 33 34 64 DE= -1.00D-11 DEPred=-3.81D-12 R= 2.63D+00 Trust test= 2.63D+00 RLast= 8.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00047 0.00188 0.00285 0.00314 0.00480 Eigenvalues --- 0.00561 0.00996 0.01234 0.01482 0.01501 Eigenvalues --- 0.01809 0.01927 0.01947 0.02064 0.02076 Eigenvalues --- 0.02117 0.02138 0.02161 0.02173 0.02183 Eigenvalues --- 0.02206 0.02214 0.02215 0.02239 0.02250 Eigenvalues --- 0.02259 0.02270 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02645 0.02917 0.03918 0.04670 Eigenvalues --- 0.04876 0.04952 0.05541 0.05609 0.05670 Eigenvalues --- 0.05723 0.05879 0.06444 0.06616 0.07052 Eigenvalues --- 0.07414 0.08188 0.09002 0.09415 0.12387 Eigenvalues --- 0.14090 0.14677 0.15071 0.15623 0.15980 Eigenvalues --- 0.15994 0.16000 0.16006 0.16011 0.16023 Eigenvalues --- 0.16070 0.16084 0.16207 0.16720 0.16944 Eigenvalues --- 0.17828 0.18663 0.20118 0.21533 0.21987 Eigenvalues --- 0.22624 0.22798 0.23305 0.23824 0.24009 Eigenvalues --- 0.24250 0.24459 0.24810 0.24909 0.24968 Eigenvalues --- 0.25087 0.25781 0.25976 0.26578 0.27383 Eigenvalues --- 0.28394 0.29319 0.29850 0.30556 0.31438 Eigenvalues --- 0.32007 0.33010 0.34071 0.34453 0.34479 Eigenvalues --- 0.34538 0.34575 0.34793 0.35195 0.35355 Eigenvalues --- 0.35413 0.35426 0.35484 0.35526 0.35579 Eigenvalues --- 0.35640 0.35770 0.35926 0.36079 0.36571 Eigenvalues --- 0.36899 0.41328 0.41986 0.42530 0.42896 Eigenvalues --- 0.43077 0.43945 0.45354 0.45829 0.46374 Eigenvalues --- 0.46632 0.47187 0.47437 0.47671 0.47949 Eigenvalues --- 0.48922 0.49625 0.50100 0.50858 0.52126 Eigenvalues --- 0.53240 0.54427 0.56591 0.57216 0.61602 Eigenvalues --- 0.63467 0.66105 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.07359072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13506 0.86494 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002576 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93173 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 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D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.683831D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701400 2.561199 2 9 0 -3.564267 -1.136276 1.728155 3 9 0 -6.998729 -1.092921 -1.443920 4 8 0 -0.864808 0.296733 -1.249742 5 7 0 -2.135874 2.031929 0.742658 6 7 0 1.551017 -1.019915 0.226965 7 7 0 -1.833840 2.740133 -0.365730 8 7 0 -3.515663 3.729801 0.759719 9 7 0 8.659648 0.910985 -1.678100 10 6 0 -1.554959 -0.206887 -0.135092 11 6 0 -0.884068 -1.560081 0.255054 12 6 0 -1.434246 0.798759 1.032642 13 6 0 -3.029954 -0.450576 -0.476175 14 6 0 -0.801547 -2.504406 -0.945362 15 6 0 0.479740 -1.381710 0.865185 16 6 0 -3.962326 -0.899061 0.459805 17 6 0 -3.507830 -0.232068 -1.769785 18 6 0 2.650979 -0.965562 1.052786 19 6 0 -5.296981 -1.122457 0.166625 20 6 0 -4.838923 -0.442367 -2.115215 21 6 0 -3.140120 2.632440 1.397404 22 6 0 2.402170 -1.304298 2.359828 23 6 0 -5.712415 -0.884553 -1.134631 24 6 0 3.947832 -0.566671 0.488038 25 6 0 -2.691153 3.746055 -0.312363 26 6 0 5.110776 -0.517970 1.271236 27 6 0 4.033788 -0.223727 -0.869022 28 6 0 6.322885 -0.138995 0.720171 29 6 0 5.241038 0.156766 -1.431908 30 6 0 6.395015 0.201333 -0.638390 31 6 0 7.643408 0.592559 -1.211575 32 1 0 -1.525327 -2.012129 1.017955 33 1 0 -0.377097 1.029835 1.187002 34 1 0 -1.850458 0.392210 1.954309 35 1 0 -0.146621 -2.086744 -1.711468 36 1 0 -1.792537 -2.664978 -1.377556 37 1 0 -0.401303 -3.472350 -0.632973 38 1 0 -1.066609 1.250591 -1.305567 39 1 0 -2.801698 0.105711 -2.519914 40 1 0 -5.984015 -1.469516 0.929106 41 1 0 -5.197462 -0.269621 -3.123644 42 1 0 -3.552800 2.246323 2.319149 43 1 0 3.084787 -1.344069 3.196602 44 1 0 -2.712553 4.514141 -1.073387 45 1 0 5.075987 -0.779166 2.323644 46 1 0 3.135621 -0.260057 -1.474988 47 1 0 7.215974 -0.105204 1.334851 48 1 0 5.296481 0.420243 -2.482805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057347 3.612345 6.180062 2.931923 0.000000 6 N 2.560017 5.332283 8.711794 3.122569 4.813820 7 N 5.913850 4.733421 6.521570 2.773213 1.349556 8 N 7.137544 4.961747 6.344007 4.780264 2.187893 9 N 9.346056 12.853713 15.787820 9.553850 11.120246 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835012 12 C 3.655267 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080698 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968281 4.388141 5.656421 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133872 4.647155 21 C 5.939238 3.806904 6.069621 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124981 5.859991 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128189 5.189108 6.620350 25 C 7.055354 5.363134 6.576574 4.013981 2.087973 26 C 4.698444 8.709044 12.423476 6.536564 7.700346 27 C 4.972832 8.081368 11.081626 4.940857 6.763891 28 C 6.072932 9.988312 13.529918 7.465477 8.732928 29 C 6.289788 9.444117 12.303404 6.110166 7.916047 30 C 6.761423 10.323616 13.480221 7.286143 8.833711 31 C 8.185746 11.715070 14.740658 8.513443 10.075970 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258808 3.891392 7.434639 2.590950 2.072422 34 H 3.393698 2.307500 6.344940 3.353590 2.058699 35 H 4.382834 4.941123 6.928972 2.531786 5.190697 36 H 4.786437 3.888624 5.438769 3.106243 5.164700 37 H 3.829616 4.586558 7.060124 3.847236 5.932807 38 H 5.193120 4.597706 6.379752 0.976568 2.439066 39 H 6.457740 4.491118 4.495504 2.324085 3.846819 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351482 5.192145 2.596894 4.754383 5.442310 42 H 5.844880 3.433858 6.098005 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169400 6.683899 44 H 7.989794 6.364060 7.067372 4.607797 3.129209 45 H 4.428956 8.668110 12.652738 7.015675 7.900172 46 H 4.904737 7.477725 10.168563 4.045266 6.161154 47 H 6.771442 10.836577 14.517401 8.493569 9.611196 48 H 7.113937 9.933167 12.431458 6.284678 8.260814 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965262 2.252688 0.000000 9 N 7.608566 10.732259 12.732905 0.000000 10 C 3.230973 2.969157 4.488046 10.390799 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587268 2.425707 3.605244 10.452149 1.545800 13 C 4.669459 3.409327 4.386217 11.829846 1.533406 14 C 3.018712 5.376504 7.009926 10.085436 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553578 16 C 5.519581 4.296010 4.660024 12.929081 2.574573 17 C 5.495421 3.688847 4.700517 12.221395 2.546873 18 C 1.376535 5.988152 7.756274 6.861725 4.435826 19 C 6.849031 5.215012 5.202813 14.224112 3.864199 20 C 6.830132 4.713759 5.236721 13.573284 3.841973 21 C 6.059406 2.196954 1.323584 12.314896 3.594865 22 C 2.313965 6.459866 7.932417 7.769709 4.804976 23 C 7.391192 5.364038 5.450371 14.493982 4.329291 24 C 2.453224 6.715028 8.616103 5.392294 5.549634 25 C 6.403230 1.322767 1.352569 11.778945 4.116809 26 C 3.743572 7.843634 9.629156 4.830630 6.819571 27 C 2.828295 6.592938 8.676254 4.831228 5.636757 28 C 4.877499 8.717840 10.571952 3.509220 7.924425 29 C 4.213394 7.606867 9.708224 3.509466 6.928170 30 C 5.069971 8.615910 10.612555 2.590977 7.976343 31 C 6.464263 9.754269 11.758110 1.162663 9.295584 32 H 3.327769 4.959210 6.082588 10.933756 2.142264 33 H 2.973343 2.730970 4.162089 9.480806 2.159808 34 H 4.067905 3.300848 3.916562 11.132199 2.193589 35 H 2.788839 5.287387 7.161662 9.302573 2.828823 36 H 4.057102 5.499157 6.959189 11.051063 2.764484 37 H 3.250460 6.381108 7.969305 10.119622 3.498866 38 H 3.788907 1.921113 4.050896 9.739311 1.932030 39 H 5.268635 3.538000 4.939613 11.520398 2.709143 40 H 7.581020 6.051586 5.757981 15.063239 4.726869 41 H 7.571756 5.289486 5.822743 13.982236 4.712028 42 H 6.410499 3.226026 2.152651 12.919172 4.004111 43 H 3.358015 7.318730 8.674589 7.741257 5.824140 44 H 7.105964 2.102384 2.149524 11.944679 4.950608 45 H 4.108459 8.207552 9.828179 5.631447 7.095233 46 H 2.446425 5.909919 8.071707 5.650440 4.878492 47 H 5.844300 9.637793 11.410787 3.492092 8.893837 48 H 4.842046 7.791366 9.955954 3.492745 7.269613 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431395 22 C 3.910863 4.571909 6.187061 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579225 7.045046 5.325979 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680421 8.326432 6.619275 4.728363 27 C 5.218687 5.878877 7.078293 5.346755 4.120638 28 C 7.360434 7.819853 9.434189 7.689389 5.975593 29 C 6.581058 7.144619 8.348149 6.620528 5.505770 30 C 7.542273 8.027864 9.448881 7.694529 6.305335 31 C 8.916429 9.353226 10.749400 8.998851 7.715491 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943597 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391033 7.026957 42 H 5.086386 2.870333 3.919243 6.387163 5.615872 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821999 8.582147 6.943218 4.859594 46 H 4.565194 5.319115 6.248859 4.562772 3.713249 47 H 8.300199 8.702574 10.410482 8.673880 6.872183 48 H 7.043915 7.602916 8.608973 6.935651 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286223 6.826508 4.501791 4.967782 22 C 6.654405 7.289134 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917189 7.797218 1.469653 9.267079 9.165120 25 C 4.877421 4.314685 7.252679 5.542760 5.040443 26 C 9.117283 9.143846 2.509713 10.483653 10.510484 27 C 8.133861 7.595225 2.481094 9.430987 8.962466 28 C 10.316543 10.141573 3.778457 11.674540 11.520304 29 C 9.454907 8.764019 3.760549 10.735062 10.120843 30 C 10.473368 9.976685 4.270776 11.794204 11.348865 31 C 11.819962 11.195611 5.699072 13.126095 12.557715 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628893 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117467 35 H 4.548035 3.839394 4.089586 5.566263 4.988455 36 H 3.346991 3.002520 5.342229 4.128558 3.842474 37 H 4.527347 4.630581 4.294438 5.488990 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781613 7.099771 4.361675 5.342916 43 H 7.572971 8.328514 2.219775 8.915374 9.581943 44 H 5.763278 4.862503 7.957087 6.323617 5.493070 45 H 9.229268 9.525618 2.744174 10.600427 10.868411 46 H 7.384619 6.650047 2.668755 8.634083 8.002279 47 H 11.240566 11.164893 4.653919 12.608473 12.543411 48 H 9.804338 8.857189 4.628125 11.028184 10.178685 21 22 23 24 25 21 C 0.000000 22 C 6.865941 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829452 2.537078 9.800739 0.000000 25 C 2.089262 7.654320 5.589873 7.957158 0.000000 26 C 8.832797 3.023226 11.093424 1.402929 9.031046 27 C 8.047319 3.775617 9.772191 1.402359 7.829040 28 C 9.883723 4.406633 12.200189 2.424391 9.869784 29 C 9.185738 4.956929 11.006855 2.425270 8.778156 30 C 10.048560 5.215271 12.166153 2.801317 9.758576 31 C 11.280619 6.619937 13.437477 4.229631 10.842337 32 H 4.931892 4.210329 4.841154 5.685562 6.023752 33 H 3.201080 3.814186 6.125397 4.662873 3.870505 34 H 2.644240 4.596458 5.107484 6.057192 4.134350 35 H 6.395062 4.866621 5.723292 4.890091 6.515649 36 H 6.130173 5.780575 4.312120 6.390239 6.560754 37 H 6.992283 4.638617 5.929273 5.349263 7.579683 38 H 3.676277 5.656412 5.115816 5.627084 3.138940 39 H 4.673786 7.271880 3.372226 7.419974 4.258827 40 H 5.013291 8.508958 2.162165 9.982547 6.291770 41 H 5.752781 9.428330 2.144642 9.837117 5.505501 42 H 1.081205 6.933269 5.137599 8.217382 3.149046 43 H 7.602579 1.080620 9.816390 2.947119 8.460714 44 H 3.135031 8.473581 6.176473 8.521350 1.081467 45 H 8.944350 2.725137 11.329626 2.165027 9.367745 46 H 7.483455 4.041559 8.876575 2.146432 7.166026 47 H 10.712017 5.065680 13.185181 3.407462 10.756239 48 H 9.545999 5.899337 11.167626 3.408630 8.920434 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702591 5.025391 6.817173 6.259742 7.062576 34 H 7.053638 6.555527 8.283044 7.862011 8.645598 35 H 6.244822 4.653640 7.180606 5.842803 7.012831 36 H 7.699446 6.337537 8.754491 7.578678 8.706211 37 H 6.537384 5.502663 7.626071 6.756093 7.725667 38 H 6.922991 5.327122 7.787117 6.403032 7.564516 39 H 8.795967 7.039733 9.685869 8.116154 9.387695 40 H 11.140776 10.253859 12.380377 11.585378 12.589249 41 H 11.208765 9.502705 12.145385 10.583291 11.865235 42 H 9.154069 8.591967 10.284728 9.786126 10.577715 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592907 8.246349 10.320255 9.076059 10.086492 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382892 3.255848 0.000000 34 H 10.009818 2.600637 1.779359 0.000000 35 H 8.253066 3.058782 4.262312 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522287 1.776201 37 H 9.031923 2.474114 4.856188 4.871233 1.774238 38 H 8.735344 4.031689 2.595585 3.460929 3.485532 39 H 10.537979 4.316352 4.524812 4.583188 3.536930 40 H 13.947807 4.492464 6.144168 4.647941 6.436519 41 H 13.011045 5.802909 6.595921 6.117684 5.550421 42 H 11.855632 4.892664 3.584228 2.543385 6.828133 43 H 6.630503 5.142563 4.653875 5.377230 5.923066 44 H 11.074467 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856669 7.034499 6.728115 46 H 4.595268 5.568568 4.592297 6.086585 3.763750 47 H 2.674670 8.952493 7.678860 9.101173 8.210625 48 H 2.674656 8.044179 6.784436 8.412343 6.042127 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162294 4.703719 2.407472 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514429 6.282043 4.762394 2.499009 4.299208 42 H 6.394140 7.165904 4.506794 5.344428 4.653008 43 H 6.815864 5.598933 6.651005 8.332534 9.348821 44 H 7.244218 8.325856 3.662485 4.640543 7.107502 45 H 8.026942 6.782001 7.417720 9.289833 11.168929 46 H 5.484512 4.851561 4.468724 6.039653 9.508429 47 H 9.750019 8.557623 8.798362 10.735802 13.276509 48 H 7.809887 7.144152 6.524131 8.104370 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473566 7.597262 0.000000 44 H 5.767383 4.166331 9.282272 0.000000 45 H 11.639431 9.143827 2.246341 10.011008 0.000000 46 H 8.494611 8.087792 4.795979 7.560118 4.296988 47 H 13.190853 11.066391 4.697618 11.212208 2.451832 48 H 10.536101 10.232454 6.345081 9.104454 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974414006 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3309. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3309. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000457 -0.000002896 -0.000001928 2 9 0.000000311 -0.000002238 -0.000000683 3 9 -0.000000126 0.000001160 -0.000000192 4 8 -0.000000187 0.000001349 0.000000552 5 7 -0.000000128 -0.000000984 0.000002821 6 7 0.000000132 -0.000000183 -0.000001263 7 7 -0.000000166 0.000000275 0.000003407 8 7 -0.000000153 -0.000001207 0.000004923 9 7 -0.000000303 0.000002464 -0.000000022 10 6 -0.000000011 -0.000000003 0.000000102 11 6 0.000000093 -0.000000350 -0.000001583 12 6 0.000000097 -0.000001331 0.000001213 13 6 -0.000000040 0.000000333 0.000000005 14 6 0.000000038 0.000001002 -0.000002638 15 6 0.000000220 -0.000000973 -0.000001523 16 6 0.000000086 -0.000000807 -0.000000425 17 6 -0.000000205 0.000001761 0.000000339 18 6 0.000000183 -0.000001033 -0.000001374 19 6 0.000000103 -0.000000562 -0.000000457 20 6 -0.000000278 0.000002069 0.000000256 21 6 0.000000010 -0.000001806 0.000003533 22 6 0.000000402 -0.000002567 -0.000001706 23 6 -0.000000093 0.000000893 -0.000000107 24 6 0.000000107 -0.000000311 -0.000001081 25 6 -0.000000298 0.000000194 0.000004712 26 6 0.000000168 -0.000001133 -0.000001181 27 6 -0.000000106 0.000001229 -0.000000691 28 6 0.000000097 -0.000000431 -0.000000846 29 6 -0.000000266 0.000001941 -0.000000450 30 6 -0.000000126 0.000001130 -0.000000530 31 6 -0.000000126 0.000001894 -0.000000291 32 1 0.000000266 -0.000001290 -0.000001978 33 1 0.000000086 -0.000001388 0.000001334 34 1 0.000000240 -0.000002368 0.000000804 35 1 -0.000000098 0.000001922 -0.000002251 36 1 -0.000000009 0.000001432 -0.000002688 37 1 0.000000141 0.000000678 -0.000003800 38 1 -0.000000265 0.000001407 0.000001670 39 1 -0.000000356 0.000002669 0.000000604 40 1 0.000000226 -0.000001479 -0.000000762 41 1 -0.000000411 0.000003202 0.000000499 42 1 0.000000182 -0.000002887 0.000003111 43 1 0.000000512 -0.000003463 -0.000001846 44 1 -0.000000446 0.000001031 0.000005615 45 1 0.000000379 -0.000002317 -0.000001468 46 1 -0.000000174 0.000001862 -0.000000608 47 1 0.000000194 -0.000001052 -0.000000987 48 1 -0.000000359 0.000003159 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 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 0.000000020 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 65 DE= 1.46D-11 DEPred=-1.68D-11 R=-8.64D-01 Trust test=-8.64D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00182 0.00289 0.00313 0.00482 Eigenvalues --- 0.00564 0.00995 0.01242 0.01488 0.01502 Eigenvalues --- 0.01809 0.01939 0.01954 0.02064 0.02076 Eigenvalues --- 0.02117 0.02138 0.02161 0.02173 0.02183 Eigenvalues --- 0.02208 0.02213 0.02216 0.02239 0.02251 Eigenvalues --- 0.02261 0.02271 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02651 0.02932 0.03908 0.04629 Eigenvalues --- 0.04889 0.04962 0.05548 0.05609 0.05669 Eigenvalues --- 0.05755 0.05887 0.06415 0.06640 0.07096 Eigenvalues --- 0.07424 0.08187 0.08994 0.09410 0.12420 Eigenvalues --- 0.14073 0.14679 0.15102 0.15604 0.15980 Eigenvalues --- 0.15994 0.16000 0.16006 0.16011 0.16024 Eigenvalues --- 0.16068 0.16086 0.16210 0.16710 0.16943 Eigenvalues --- 0.17827 0.18727 0.20192 0.21590 0.21983 Eigenvalues --- 0.22654 0.22806 0.23298 0.23805 0.24025 Eigenvalues --- 0.24229 0.24470 0.24824 0.24921 0.24968 Eigenvalues --- 0.25100 0.25808 0.25999 0.26571 0.27407 Eigenvalues --- 0.28430 0.29318 0.30168 0.30567 0.31422 Eigenvalues --- 0.31995 0.33000 0.34056 0.34453 0.34478 Eigenvalues --- 0.34539 0.34568 0.34795 0.35196 0.35384 Eigenvalues --- 0.35413 0.35427 0.35485 0.35524 0.35583 Eigenvalues --- 0.35646 0.35786 0.35914 0.36087 0.36545 Eigenvalues --- 0.36951 0.41301 0.41996 0.42570 0.42914 Eigenvalues --- 0.43084 0.43995 0.45430 0.45844 0.46372 Eigenvalues --- 0.46591 0.47189 0.47436 0.47671 0.47927 Eigenvalues --- 0.48928 0.49677 0.50021 0.50670 0.52247 Eigenvalues --- 0.53293 0.54396 0.56616 0.57174 0.61541 Eigenvalues --- 0.63416 0.66114 1.26752 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.39292627D-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: 0.62352 0.37648 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.832519D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701412 2.561194 2 9 0 -3.564265 -1.136274 1.728156 3 9 0 -6.998733 -1.092915 -1.443912 4 8 0 -0.864809 0.296730 -1.249746 5 7 0 -2.135869 2.031928 0.742657 6 7 0 1.551016 -1.019916 0.226963 7 7 0 -1.833838 2.740132 -0.365732 8 7 0 -3.515654 3.729803 0.759724 9 7 0 8.659647 0.910995 -1.678093 10 6 0 -1.554959 -0.206888 -0.135094 11 6 0 -0.884069 -1.560083 0.255050 12 6 0 -1.434242 0.798757 1.032640 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801549 -2.504407 -0.945368 15 6 0 0.479739 -1.381715 0.865181 16 6 0 -3.962326 -0.899059 0.459807 17 6 0 -3.507833 -0.232068 -1.769784 18 6 0 2.650978 -0.965566 1.052784 19 6 0 -5.296981 -1.122454 0.166629 20 6 0 -4.838927 -0.442365 -2.115212 21 6 0 -3.140112 2.632441 1.397407 22 6 0 2.402169 -1.304308 2.359824 23 6 0 -5.712418 -0.884549 -1.134626 24 6 0 3.947830 -0.566671 0.488038 25 6 0 -2.691149 3.746055 -0.312362 26 6 0 5.110771 -0.517955 1.271240 27 6 0 4.033791 -0.223740 -0.869025 28 6 0 6.322880 -0.138978 0.720178 29 6 0 5.241040 0.156755 -1.431910 30 6 0 6.395014 0.201338 -0.638387 31 6 0 7.643407 0.592566 -1.211569 32 1 0 -1.525328 -2.012132 1.017950 33 1 0 -0.377092 1.029831 1.186997 34 1 0 -1.850453 0.392208 1.954307 35 1 0 -0.146622 -2.086745 -1.711473 36 1 0 -1.792538 -2.664977 -1.377562 37 1 0 -0.401306 -3.472353 -0.632980 38 1 0 -1.066610 1.250588 -1.305571 39 1 0 -2.801702 0.105710 -2.519915 40 1 0 -5.984015 -1.469511 0.929111 41 1 0 -5.197467 -0.269618 -3.123640 42 1 0 -3.552788 2.246325 2.319154 43 1 0 3.084786 -1.344083 3.196598 44 1 0 -2.712550 4.514141 -1.073386 45 1 0 5.075979 -0.779139 2.323652 46 1 0 3.135626 -0.260082 -1.474995 47 1 0 7.215966 -0.105174 1.334862 48 1 0 5.296487 0.420222 -2.482809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057349 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813816 7 N 5.913854 4.733420 6.521569 2.773213 1.349556 8 N 7.137546 4.961747 6.344009 4.780265 2.187893 9 N 9.346056 12.853710 15.787823 9.553851 11.120238 10 C 3.849586 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655269 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388143 5.656417 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939239 3.806904 6.069624 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124984 5.859990 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635045 11.128190 5.189109 6.620344 25 C 7.055357 5.363133 6.576574 4.013981 2.087973 26 C 4.698444 8.709038 12.423475 6.536562 7.700331 27 C 4.972832 8.081369 11.081631 4.940862 6.763894 28 C 6.072932 9.988306 13.529917 7.465475 8.732913 29 C 6.289788 9.444117 12.303409 6.110170 7.916048 30 C 6.761423 10.323613 13.480224 7.286145 8.833704 31 C 8.185746 11.715067 14.740661 8.513444 10.075962 32 H 2.767333 2.329975 6.071564 3.302964 4.099142 33 H 3.258813 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307500 6.344941 3.353590 2.058699 35 H 4.382833 4.941126 6.928976 2.531786 5.190696 36 H 4.786436 3.888629 5.438772 3.106240 5.164700 37 H 3.829613 4.586560 7.060126 3.847236 5.932807 38 H 5.193124 4.597705 6.379752 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844880 3.433859 6.098010 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169404 6.683900 44 H 7.989798 6.364059 7.067371 4.607797 3.129209 45 H 4.428956 8.668101 12.652733 7.015671 7.900152 46 H 4.904738 7.477729 10.168570 4.045277 6.161165 47 H 6.771442 10.836569 14.517399 8.493565 9.611177 48 H 7.113937 9.933169 12.431465 6.284685 8.260820 6 7 8 9 10 6 N 0.000000 7 N 5.093769 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608567 10.732253 12.732894 0.000000 10 C 3.230972 2.969157 4.488047 10.390798 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559950 12 C 3.587263 2.425707 3.605244 10.452142 1.545800 13 C 4.669459 3.409326 4.386218 11.829847 1.533406 14 C 3.018714 5.376503 7.009927 10.085439 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519581 4.296008 4.660025 12.929080 2.574573 17 C 5.495422 3.688847 4.700520 12.221398 2.546873 18 C 1.376535 5.988151 7.756270 6.861725 4.435825 19 C 6.849031 5.215011 5.202815 14.224113 3.864199 20 C 6.830133 4.713759 5.236725 13.573288 3.841973 21 C 6.059401 2.196954 1.323584 12.314884 3.594866 22 C 2.313965 6.459868 7.932415 7.769709 4.804977 23 C 7.391193 5.364037 5.450374 14.493985 4.329291 24 C 2.453224 6.715024 8.616095 5.392294 5.549633 25 C 6.403227 1.322767 1.352568 11.778937 4.116809 26 C 3.743572 7.843621 9.629138 4.830630 6.819567 27 C 2.828295 6.592943 8.676257 4.831228 5.636759 28 C 4.877499 8.717828 10.571934 3.509220 7.924421 29 C 4.213394 7.606870 9.708225 3.509466 6.928172 30 C 5.069971 8.615905 10.612546 2.590977 7.976342 31 C 6.464263 9.754263 11.758099 1.162663 9.295583 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973337 2.730971 4.162088 9.480797 2.159808 34 H 4.067900 3.300848 3.916562 11.132191 2.193589 35 H 2.788841 5.287386 7.161663 9.302577 2.828823 36 H 4.057103 5.499155 6.959190 11.051067 2.764484 37 H 3.250463 6.381107 7.969305 10.119628 3.498866 38 H 3.788908 1.921113 4.050896 9.739311 1.932030 39 H 5.268636 3.538000 4.939616 11.520402 2.709143 40 H 7.581019 6.051585 5.757982 15.063239 4.726869 41 H 7.571758 5.289486 5.822747 13.982241 4.712028 42 H 6.410493 3.226026 2.152651 12.919159 4.004112 43 H 3.358015 7.318733 8.674588 7.741257 5.824141 44 H 7.105961 2.102384 2.149524 11.944672 4.950608 45 H 4.108460 8.207534 9.828152 5.631447 7.095226 46 H 2.446425 5.909934 8.071721 5.650440 4.878499 47 H 5.844300 9.637776 11.410762 3.492092 8.893831 48 H 4.842046 7.791376 9.955962 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579219 7.045046 5.325981 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680408 8.326429 6.619280 4.728363 27 C 5.218687 5.878878 7.078297 5.346754 4.120638 28 C 7.360434 7.819842 9.434187 7.689394 5.975593 29 C 6.581058 7.144618 8.348152 6.620528 5.505770 30 C 7.542273 8.027858 9.448881 7.694532 6.305335 31 C 8.916429 9.353219 10.749400 8.998855 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084899 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615870 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821982 8.582141 6.943225 4.859594 46 H 4.565195 5.319123 6.248866 4.562768 3.713249 47 H 8.300200 8.702559 10.410478 8.673887 6.872183 48 H 7.043916 7.602919 8.608978 6.935649 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286226 6.826503 4.501793 4.967786 22 C 6.654403 7.289135 1.372955 8.007502 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917187 7.797220 1.469653 9.267078 9.165122 25 C 4.877420 4.314686 7.252676 5.542759 5.040444 26 C 9.117278 9.143845 2.509713 10.483649 10.510483 27 C 8.133864 7.595230 2.481094 9.430990 8.962471 28 C 10.316539 10.141573 3.778457 11.674537 11.520304 29 C 9.454908 8.764025 3.760549 10.735064 10.120849 30 C 10.473367 9.976687 4.270776 11.794204 11.348868 31 C 11.819962 11.195614 5.699072 13.126095 12.557719 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123771 4.787397 4.167559 5.117467 35 H 4.548038 3.839397 4.089587 5.566267 4.988458 36 H 3.346994 3.002519 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488992 5.574075 38 H 4.015311 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781617 7.099764 4.361679 5.342921 43 H 7.572969 8.328515 2.219775 8.915372 9.581943 44 H 5.763277 4.862503 7.957085 6.323616 5.493071 45 H 9.229261 9.525615 2.744174 10.600421 10.868407 46 H 7.384625 6.650056 2.668756 8.634089 8.002287 47 H 11.240560 11.164891 4.653918 12.608468 12.543410 48 H 9.804342 8.857197 4.628125 11.028189 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829444 2.537077 9.800739 0.000000 25 C 2.089262 7.654321 5.589873 7.957153 0.000000 26 C 8.832779 3.023225 11.093422 1.402929 9.031031 27 C 8.047320 3.775617 9.772195 1.402359 7.829046 28 C 9.883705 4.406633 12.200188 2.424391 9.869769 29 C 9.185737 4.956929 11.006859 2.425270 8.778160 30 C 10.048550 5.215271 12.166155 2.801318 9.758569 31 C 11.280608 6.619937 13.437480 4.229632 10.842329 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814186 6.125397 4.662866 3.870505 34 H 2.644239 4.596455 5.107484 6.057184 4.134350 35 H 6.395063 4.866621 5.723296 4.890093 6.515649 36 H 6.130176 5.780575 4.312123 6.390241 6.560754 37 H 6.992284 4.638617 5.929274 5.349266 7.579683 38 H 3.676278 5.656416 5.115815 5.627084 3.138940 39 H 4.673789 7.271882 3.372226 7.419977 4.258829 40 H 5.013292 8.508955 2.162165 9.982546 6.291769 41 H 5.752785 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933265 5.137603 8.217373 3.149046 43 H 7.602577 1.080620 9.816388 2.947119 8.460717 44 H 3.135031 8.473583 6.176472 8.521347 1.081467 45 H 8.944325 2.725137 11.329621 2.165027 9.367722 46 H 7.483466 4.041559 8.876582 2.146432 7.166042 47 H 10.711993 5.065680 13.185178 3.407462 10.756218 48 H 9.546004 5.899337 11.167633 3.408631 8.920445 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702577 5.025391 6.817160 6.259740 7.062567 34 H 7.053624 6.555526 8.283031 7.862009 8.645590 35 H 6.244827 4.653639 7.180611 5.842803 7.012834 36 H 7.699451 6.337536 8.754496 7.578678 8.706214 37 H 6.537394 5.502662 7.626080 6.756092 7.725672 38 H 6.922986 5.327129 7.787112 6.403037 7.564516 39 H 8.795967 7.039739 9.685869 8.116161 9.387699 40 H 11.140772 10.253861 12.380373 11.585380 12.589248 41 H 11.208765 9.502711 12.145386 10.583298 11.865240 42 H 9.154050 8.591966 10.284708 9.786123 10.577703 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592893 8.246356 10.320241 9.076064 10.086487 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382883 3.255850 0.000000 34 H 10.009810 2.600638 1.779359 0.000000 35 H 8.253070 3.058782 4.262310 4.741961 0.000000 36 H 9.983797 2.497216 4.715088 4.522288 1.776201 37 H 9.031929 2.474114 4.856188 4.871233 1.774238 38 H 8.735344 4.031689 2.595585 3.460929 3.485531 39 H 10.537983 4.316350 4.524812 4.583189 3.536932 40 H 13.947807 4.492463 6.144168 4.647941 6.436523 41 H 13.011050 5.802907 6.595921 6.117685 5.550424 42 H 11.855620 4.892666 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653876 5.377228 5.923065 44 H 11.074461 6.955244 4.764883 5.186566 7.110754 45 H 4.579416 6.841226 5.856649 7.034481 6.728122 46 H 4.595268 5.568568 4.592305 6.086590 3.763744 47 H 2.674670 8.952493 7.678843 9.101157 8.210632 48 H 2.674656 8.044179 6.784438 8.412344 6.042125 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703717 2.407472 0.000000 40 H 4.931365 6.133364 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394144 7.165906 4.506795 5.344432 4.653012 43 H 6.815863 5.598931 6.651010 8.332536 9.348817 44 H 7.244217 8.325856 3.662485 4.640545 7.107501 45 H 8.026949 6.782015 7.417712 9.289831 11.168922 46 H 5.484508 4.851553 4.468738 6.039663 9.508433 47 H 9.750025 8.557635 8.798354 10.735802 13.276504 48 H 7.809885 7.144148 6.524140 8.104379 11.935746 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473567 7.597258 0.000000 44 H 5.767383 4.166331 9.282276 0.000000 45 H 11.639429 9.143800 2.246340 10.010987 0.000000 46 H 8.494620 8.087801 4.795979 7.560136 4.296988 47 H 13.190853 11.066365 4.697617 11.212187 2.451832 48 H 10.536111 10.232457 6.345081 9.104467 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974566635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1624. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1624. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3385 486. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000487 -0.000002883 -0.000001955 2 9 0.000000314 -0.000002228 -0.000000708 3 9 -0.000000133 0.000001161 -0.000000195 4 8 -0.000000191 0.000001352 0.000000580 5 7 -0.000000098 -0.000000992 0.000002751 6 7 0.000000050 -0.000000177 -0.000001310 7 7 -0.000000209 0.000000258 0.000003489 8 7 -0.000000191 -0.000001155 0.000004900 9 7 -0.000000265 0.000002474 -0.000000044 10 6 -0.000000034 0.000000048 0.000000076 11 6 0.000000144 -0.000000388 -0.000001550 12 6 0.000000097 -0.000001303 0.000001207 13 6 -0.000000048 0.000000306 0.000000024 14 6 0.000000032 0.000001012 -0.000002643 15 6 0.000000159 -0.000000986 -0.000001518 16 6 0.000000125 -0.000000794 -0.000000435 17 6 -0.000000205 0.000001769 0.000000348 18 6 0.000000231 -0.000001069 -0.000001322 19 6 0.000000112 -0.000000564 -0.000000442 20 6 -0.000000252 0.000002078 0.000000244 21 6 0.000000034 -0.000001831 0.000003516 22 6 0.000000377 -0.000002547 -0.000001663 23 6 -0.000000117 0.000000878 -0.000000103 24 6 0.000000110 -0.000000308 -0.000001091 25 6 -0.000000268 0.000000173 0.000004712 26 6 0.000000250 -0.000001129 -0.000001154 27 6 -0.000000087 0.000001255 -0.000000727 28 6 0.000000127 -0.000000404 -0.000000982 29 6 -0.000000144 0.000001974 -0.000000397 30 6 -0.000000071 0.000001140 -0.000000549 31 6 -0.000000350 0.000001828 -0.000000180 32 1 0.000000280 -0.000001277 -0.000001987 33 1 0.000000087 -0.000001405 0.000001336 34 1 0.000000240 -0.000002367 0.000000794 35 1 -0.000000101 0.000001915 -0.000002255 36 1 -0.000000006 0.000001432 -0.000002688 37 1 0.000000140 0.000000674 -0.000003801 38 1 -0.000000264 0.000001395 0.000001682 39 1 -0.000000360 0.000002672 0.000000609 40 1 0.000000219 -0.000001480 -0.000000762 41 1 -0.000000414 0.000003200 0.000000496 42 1 0.000000174 -0.000002897 0.000003122 43 1 0.000000519 -0.000003462 -0.000001845 44 1 -0.000000450 0.000001036 0.000005618 45 1 0.000000360 -0.000002347 -0.000001473 46 1 -0.000000199 0.000001878 -0.000000618 47 1 0.000000168 -0.000001081 -0.000000995 48 1 -0.000000380 0.000003165 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000019 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 66 DE= 6.82D-12 DEPred=-2.83D-12 R=-2.41D+00 Trust test=-2.41D+00 RLast= 3.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00185 0.00283 0.00312 0.00479 Eigenvalues --- 0.00555 0.00993 0.01236 0.01487 0.01500 Eigenvalues --- 0.01809 0.01931 0.01948 0.02063 0.02076 Eigenvalues --- 0.02117 0.02138 0.02161 0.02172 0.02183 Eigenvalues --- 0.02206 0.02214 0.02216 0.02239 0.02251 Eigenvalues --- 0.02263 0.02271 0.02277 0.02290 0.02475 Eigenvalues --- 0.02520 0.02658 0.02929 0.03914 0.04683 Eigenvalues --- 0.04874 0.04952 0.05541 0.05609 0.05670 Eigenvalues --- 0.05722 0.05884 0.06423 0.06643 0.07081 Eigenvalues --- 0.07421 0.08190 0.08996 0.09414 0.12392 Eigenvalues --- 0.14073 0.14706 0.15084 0.15603 0.15980 Eigenvalues --- 0.15994 0.16000 0.16006 0.16011 0.16024 Eigenvalues --- 0.16065 0.16086 0.16212 0.16721 0.16941 Eigenvalues --- 0.17807 0.18667 0.20181 0.21566 0.21991 Eigenvalues --- 0.22639 0.22814 0.23310 0.23810 0.24015 Eigenvalues --- 0.24244 0.24473 0.24818 0.24919 0.24969 Eigenvalues --- 0.25095 0.25799 0.25996 0.26585 0.27389 Eigenvalues --- 0.28418 0.29319 0.29963 0.30559 0.31405 Eigenvalues --- 0.32005 0.33007 0.34067 0.34454 0.34479 Eigenvalues --- 0.34539 0.34576 0.34794 0.35187 0.35362 Eigenvalues --- 0.35413 0.35425 0.35481 0.35526 0.35580 Eigenvalues --- 0.35638 0.35784 0.35923 0.36077 0.36569 Eigenvalues --- 0.36916 0.41284 0.41976 0.42528 0.42907 Eigenvalues --- 0.43091 0.43973 0.45371 0.45847 0.46376 Eigenvalues --- 0.46606 0.47178 0.47454 0.47670 0.47933 Eigenvalues --- 0.48914 0.49619 0.50046 0.50767 0.52214 Eigenvalues --- 0.53269 0.54429 0.56617 0.57183 0.61567 Eigenvalues --- 0.63449 0.66144 1.26779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-5.31394140D-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: 0.61438 0.38562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 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-0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 0.00000 -0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11888 0.00000 0.00001 0.00000 0.00001 -3.11888 D90 0.02296 0.00000 0.00001 0.00000 0.00001 0.02296 D91 0.02156 0.00000 0.00001 0.00000 0.00001 0.02157 D92 -3.11979 0.00000 0.00001 0.00000 0.00001 -3.11978 D93 -3.14148 -0.00000 0.00000 -0.00000 0.00000 -3.14148 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 0.00000 -0.00000 0.00000 0.00200 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14139 0.00000 -0.00000 0.00000 0.00000 3.14139 D106 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13973 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.435114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701391 2.561200 2 9 0 -3.564268 -1.136281 1.728152 3 9 0 -6.998727 -1.092924 -1.443926 4 8 0 -0.864808 0.296739 -1.249739 5 7 0 -2.135880 2.031929 0.742664 6 7 0 1.551019 -1.019913 0.226964 7 7 0 -1.833845 2.740137 -0.365722 8 7 0 -3.515672 3.729798 0.759727 9 7 0 8.659654 0.910969 -1.678104 10 6 0 -1.554959 -0.206884 -0.135090 11 6 0 -0.884067 -1.560078 0.255053 12 6 0 -1.434249 0.798760 1.032646 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801545 -2.504401 -0.945365 15 6 0 0.479741 -1.381706 0.865184 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507829 -0.232064 -1.769785 18 6 0 2.650980 -0.965558 1.052785 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838921 -0.442364 -2.115217 21 6 0 -3.140128 2.632437 1.397409 22 6 0 2.402170 -1.304290 2.359828 23 6 0 -5.712414 -0.884554 -1.134635 24 6 0 3.947833 -0.566670 0.488036 25 6 0 -2.691161 3.746057 -0.312355 26 6 0 5.110776 -0.517959 1.271237 27 6 0 4.033793 -0.223740 -0.869027 28 6 0 6.322886 -0.138989 0.720172 29 6 0 5.241044 0.156748 -1.431914 30 6 0 6.395019 0.201325 -0.638393 31 6 0 7.643413 0.592546 -1.211578 32 1 0 -1.525325 -2.012128 1.017954 33 1 0 -0.377101 1.029837 1.187007 34 1 0 -1.850462 0.392208 1.954311 35 1 0 -0.146619 -2.086737 -1.711470 36 1 0 -1.792534 -2.664974 -1.377558 37 1 0 -0.401299 -3.472345 -0.632977 38 1 0 -1.066611 1.250597 -1.305562 39 1 0 -2.801697 0.105718 -2.519913 40 1 0 -5.984015 -1.469524 0.929100 41 1 0 -5.197460 -0.269616 -3.123646 42 1 0 -3.552808 2.246316 2.319153 43 1 0 3.084787 -1.344060 3.196602 44 1 0 -2.712561 4.514144 -1.073376 45 1 0 5.075985 -0.779144 2.323649 46 1 0 3.135627 -0.260078 -1.474995 47 1 0 7.215973 -0.105189 1.334854 48 1 0 5.296490 0.420214 -2.482813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596240 4.267137 6.292363 0.000000 5 N 5.057342 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332285 8.711794 3.122570 4.813825 7 N 5.913845 4.733422 6.521571 2.773213 1.349556 8 N 7.137539 4.961747 6.344005 4.780264 2.187893 9 N 9.346056 12.853718 15.787822 9.553855 11.120261 10 C 3.849582 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655262 2.960590 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080696 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016271 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388141 5.656424 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939233 3.806904 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124979 5.859989 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128190 5.189109 6.620357 25 C 7.055348 5.363134 6.576573 4.013981 2.087973 26 C 4.698444 8.709046 12.423476 6.536563 7.700347 27 C 4.972832 8.081373 11.081628 4.940864 6.763908 28 C 6.072932 9.988314 13.529918 7.465477 8.732932 29 C 6.289788 9.444122 12.303407 6.110173 7.916065 30 C 6.761423 10.323620 13.480223 7.286147 8.833723 31 C 8.185746 11.715074 14.740660 8.513447 10.075984 32 H 2.767335 2.329974 6.071567 3.302965 4.099141 33 H 3.258803 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941122 6.928970 2.531787 5.190697 36 H 4.786439 3.888622 5.438767 3.106244 5.164700 37 H 3.829620 4.586556 7.060123 3.847237 5.932807 38 H 5.193116 4.597706 6.379753 0.976568 2.439066 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933468 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844876 3.433858 6.098003 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169398 6.683897 44 H 7.989789 6.364061 7.067372 4.607797 3.129209 45 H 4.428956 8.668109 12.652736 7.015671 7.900166 46 H 4.904738 7.477732 10.168566 4.045277 6.161176 47 H 6.771442 10.836578 14.517401 8.493567 9.611197 48 H 7.113937 9.933173 12.431462 6.284689 8.260838 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965267 2.252688 0.000000 9 N 7.608566 10.732275 12.732925 0.000000 10 C 3.230975 2.969158 4.488045 10.390804 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587272 2.425707 3.605244 10.452160 1.545800 13 C 4.669461 3.409327 4.386216 11.829850 1.533406 14 C 3.018711 5.376505 7.009925 10.085432 2.550052 15 C 1.298405 4.884404 6.488599 8.867674 2.553578 16 C 5.519583 4.296010 4.660023 12.929085 2.574573 17 C 5.495422 3.688847 4.700515 12.221398 2.546873 18 C 1.376535 5.988155 7.756278 6.861725 4.435827 19 C 6.849032 5.215013 5.202813 14.224116 3.864199 20 C 6.830132 4.713759 5.236719 13.573286 3.841973 21 C 6.059411 2.196954 1.323584 12.314913 3.594865 22 C 2.313965 6.459863 7.932415 7.769709 4.804975 23 C 7.391193 5.364038 5.450370 14.493985 4.329291 24 C 2.453224 6.715034 8.616111 5.392294 5.549636 25 C 6.403235 1.322767 1.352569 11.778963 4.116809 26 C 3.743572 7.843634 9.629158 4.830630 6.819571 27 C 2.828296 6.592955 8.676273 4.831227 5.636763 28 C 4.877499 8.717843 10.571958 3.509220 7.924426 29 C 4.213394 7.606886 9.708246 3.509466 6.928177 30 C 5.069971 8.615923 10.612571 2.590977 7.976347 31 C 6.464263 9.754283 11.758128 1.162663 9.295589 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973349 2.730970 4.162089 9.480819 2.159808 34 H 4.067909 3.300848 3.916562 11.132209 2.193589 35 H 2.788837 5.287388 7.161662 9.302569 2.828823 36 H 4.057100 5.499158 6.959188 11.051060 2.764485 37 H 3.250456 6.381108 7.969304 10.119614 3.498866 38 H 3.788910 1.921114 4.050896 9.739320 1.932030 39 H 5.268635 3.537999 4.939611 11.520401 2.709143 40 H 7.581020 6.051587 5.757981 15.063243 4.726869 41 H 7.571756 5.289486 5.822741 13.982237 4.712028 42 H 6.410504 3.226026 2.152651 12.919189 4.004110 43 H 3.358015 7.318726 8.674586 7.741257 5.824138 44 H 7.105968 2.102384 2.149524 11.944699 4.950608 45 H 4.108459 8.207545 9.828172 5.631447 7.095230 46 H 2.446426 5.909944 8.071733 5.650440 4.878502 47 H 5.844300 9.637793 11.410789 3.492092 8.893837 48 H 4.842046 7.791392 9.955983 3.492745 7.269623 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449980 5.905585 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571908 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579231 7.045048 5.325977 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169017 6.680422 8.326432 6.619276 4.728363 27 C 5.218687 5.878891 7.078298 5.346749 4.120638 28 C 7.360434 7.819857 9.434190 7.689389 5.975593 29 C 6.581058 7.144632 8.348154 6.620522 5.505770 30 C 7.542273 8.027873 9.448884 7.694525 6.305335 31 C 8.916429 9.353236 10.749404 8.998848 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761997 3.869225 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391033 7.026957 42 H 5.086386 2.870333 3.919242 6.387162 5.615872 43 H 4.944812 5.449410 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821995 8.582145 6.943220 4.859594 46 H 4.565195 5.319133 6.248866 4.562764 3.713249 47 H 8.300199 8.702575 10.410482 8.673880 6.872183 48 H 7.043916 7.602934 8.608980 6.935643 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286221 6.826512 4.501790 4.967781 22 C 6.654406 7.289133 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797219 1.469654 9.267081 9.165121 25 C 4.877421 4.314684 7.252682 5.542760 5.040442 26 C 9.117283 9.143845 2.509713 10.483653 10.510483 27 C 8.133866 7.595229 2.481094 9.430991 8.962468 28 C 10.316545 10.141573 3.778457 11.674542 11.520304 29 C 9.454911 8.764024 3.760549 10.735065 10.120846 30 C 10.473371 9.976687 4.270776 11.794207 11.348866 31 C 11.819966 11.195614 5.699072 13.126098 12.557717 32 H 2.736680 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123770 4.787406 4.167559 5.117466 35 H 4.548034 3.839393 4.089585 5.566261 4.988453 36 H 3.346988 3.002520 5.342228 4.128555 3.842474 37 H 4.527346 4.630582 4.294436 5.488989 5.574075 38 H 4.015311 2.893672 4.928857 5.068999 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781611 7.099776 4.361674 5.342914 43 H 7.572971 8.328513 2.219775 8.915375 9.581943 44 H 5.763278 4.862502 7.957089 6.323618 5.493070 45 H 9.229267 9.525616 2.744174 10.600426 10.868409 46 H 7.384625 6.650053 2.668756 8.634088 8.002283 47 H 11.240566 11.164892 4.653919 12.608474 12.543411 48 H 9.804344 8.857195 4.628125 11.028189 10.178690 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829460 2.537077 9.800740 0.000000 25 C 2.089262 7.654318 5.589873 7.957165 0.000000 26 C 8.832799 3.023226 11.093424 1.402929 9.031047 27 C 8.047336 3.775617 9.772194 1.402359 7.829059 28 C 9.883728 4.406633 12.200189 2.424391 9.869789 29 C 9.185758 4.956929 11.006858 2.425270 8.778178 30 C 10.048574 5.215271 12.166155 2.801317 9.758591 31 C 11.280635 6.619937 13.437480 4.229631 10.842354 32 H 4.931891 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814185 6.125397 4.662880 3.870505 34 H 2.644239 4.596458 5.107484 6.057197 4.134350 35 H 6.395062 4.866622 5.723290 4.890089 6.515650 36 H 6.130172 5.780576 4.312118 6.390238 6.560754 37 H 6.992283 4.638619 5.929272 5.349259 7.579683 38 H 3.676277 5.656410 5.115816 5.627087 3.138940 39 H 4.673784 7.271879 3.372226 7.419975 4.258826 40 H 5.013290 8.508958 2.162165 9.982549 6.291770 41 H 5.752779 9.428330 2.144642 9.837117 5.505499 42 H 1.081205 6.933269 5.137597 8.217390 3.149046 43 H 7.602578 1.080620 9.816390 2.947119 8.460711 44 H 3.135031 8.473579 6.176473 8.521357 1.081467 45 H 8.944345 2.725137 11.329624 2.165027 9.367737 46 H 7.483479 4.041559 8.876579 2.146432 7.166052 47 H 10.712019 5.065680 13.185180 3.407462 10.756240 48 H 9.546024 5.899337 11.167630 3.408630 8.920464 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702592 5.025407 6.817178 6.259759 7.062587 34 H 7.053639 6.555539 8.283048 7.862024 8.645607 35 H 6.244822 4.653634 7.180606 5.842798 7.012828 36 H 7.699446 6.337532 8.754491 7.578673 8.706209 37 H 6.537385 5.502653 7.626070 6.756082 7.725660 38 H 6.922990 5.327133 7.787118 6.403044 7.564523 39 H 8.795966 7.039737 9.685868 8.116158 9.387697 40 H 11.140777 10.253863 12.380379 11.585382 12.589251 41 H 11.208764 9.502707 12.145384 10.583293 11.865237 42 H 9.154072 8.591984 10.284734 9.786145 10.577728 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592907 8.246368 10.320260 9.076082 10.086507 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382904 3.255848 0.000000 34 H 10.009828 2.600636 1.779359 0.000000 35 H 8.253063 3.058782 4.262314 4.741961 0.000000 36 H 9.983791 2.497216 4.715090 4.522286 1.776201 37 H 9.031916 2.474114 4.856189 4.871233 1.774238 38 H 8.735352 4.031689 2.595585 3.460929 3.485533 39 H 10.537982 4.316353 4.524812 4.583188 3.536930 40 H 13.947810 4.492464 6.144168 4.647942 6.436516 41 H 13.011047 5.802910 6.595920 6.117684 5.550419 42 H 11.855648 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142563 4.653872 5.377229 5.923067 44 H 11.074485 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856663 7.034496 6.728118 46 H 4.595268 5.568567 4.592319 6.086600 3.763741 47 H 2.674670 8.952493 7.678862 9.101174 8.210626 48 H 2.674656 8.044179 6.784457 8.412359 6.042120 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162296 4.703719 2.407472 0.000000 40 H 4.931357 6.133359 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394138 7.165903 4.506794 5.344426 4.653007 43 H 6.815865 5.598935 6.651002 8.332533 9.348822 44 H 7.244219 8.325857 3.662486 4.640542 7.107503 45 H 8.026944 6.782006 7.417715 9.289830 11.168929 46 H 5.484505 4.851546 4.468742 6.039659 9.508433 47 H 9.750019 8.557624 8.798360 10.735801 13.276510 48 H 7.809880 7.144138 6.524148 8.104376 11.935746 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473565 7.597262 0.000000 44 H 5.767382 4.166331 9.282269 0.000000 45 H 11.639428 9.143822 2.246341 10.010999 0.000000 46 H 8.494615 8.087814 4.795979 7.560145 4.296988 47 H 13.190852 11.066394 4.697617 11.212208 2.451832 48 H 10.536105 10.232478 6.345081 9.104486 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972569402 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3505. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3505. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 3351 2806. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000478 -0.000002895 -0.000001989 2 9 0.000000309 -0.000002231 -0.000000676 3 9 -0.000000143 0.000001166 -0.000000192 4 8 -0.000000191 0.000001349 0.000000543 5 7 -0.000000143 -0.000000971 0.000002827 6 7 0.000000038 -0.000000159 -0.000001307 7 7 -0.000000218 0.000000232 0.000003438 8 7 -0.000000153 -0.000001162 0.000004947 9 7 -0.000000227 0.000002502 -0.000000052 10 6 -0.000000029 -0.000000014 0.000000139 11 6 0.000000114 -0.000000331 -0.000001561 12 6 0.000000092 -0.000001317 0.000001218 13 6 -0.000000067 0.000000320 -0.000000015 14 6 0.000000039 0.000001003 -0.000002640 15 6 0.000000193 -0.000000996 -0.000001501 16 6 0.000000114 -0.000000791 -0.000000464 17 6 -0.000000179 0.000001752 0.000000380 18 6 0.000000209 -0.000001042 -0.000001294 19 6 0.000000101 -0.000000555 -0.000000446 20 6 -0.000000266 0.000002072 0.000000240 21 6 0.000000080 -0.000001854 0.000003504 22 6 0.000000377 -0.000002599 -0.000001662 23 6 -0.000000098 0.000000890 -0.000000089 24 6 0.000000107 -0.000000314 -0.000001102 25 6 -0.000000284 0.000000195 0.000004677 26 6 0.000000300 -0.000001121 -0.000001151 27 6 -0.000000066 0.000001264 -0.000000799 28 6 0.000000125 -0.000000359 -0.000001125 29 6 -0.000000021 0.000001968 -0.000000297 30 6 0.000000028 0.000001184 -0.000000587 31 6 -0.000000586 0.000001742 -0.000000087 32 1 0.000000280 -0.000001286 -0.000001988 33 1 0.000000079 -0.000001394 0.000001332 34 1 0.000000251 -0.000002356 0.000000783 35 1 -0.000000099 0.000001919 -0.000002252 36 1 -0.000000008 0.000001431 -0.000002690 37 1 0.000000141 0.000000673 -0.000003804 38 1 -0.000000259 0.000001405 0.000001667 39 1 -0.000000357 0.000002658 0.000000598 40 1 0.000000221 -0.000001471 -0.000000760 41 1 -0.000000415 0.000003197 0.000000492 42 1 0.000000179 -0.000002875 0.000003124 43 1 0.000000531 -0.000003467 -0.000001847 44 1 -0.000000455 0.000001036 0.000005612 45 1 0.000000352 -0.000002337 -0.000001443 46 1 -0.000000210 0.000001853 -0.000000610 47 1 0.000000135 -0.000001063 -0.000000984 48 1 -0.000000399 0.000003150 -0.000000106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000039 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 22 23 24 25 26 27 28 29 30 31 32 33 34 67 DE= 3.23D-11 DEPred=-1.44D-12 R=-2.25D+01 Trust test=-2.25D+01 RLast= 2.86D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00186 0.00289 0.00314 0.00486 Eigenvalues --- 0.00566 0.00995 0.01240 0.01491 0.01506 Eigenvalues --- 0.01810 0.01934 0.01958 0.02063 0.02076 Eigenvalues --- 0.02117 0.02138 0.02161 0.02173 0.02183 Eigenvalues --- 0.02208 0.02214 0.02216 0.02239 0.02251 Eigenvalues --- 0.02265 0.02272 0.02278 0.02290 0.02474 Eigenvalues --- 0.02520 0.02665 0.02925 0.03915 0.04640 Eigenvalues --- 0.04885 0.04958 0.05544 0.05609 0.05669 Eigenvalues --- 0.05736 0.05885 0.06461 0.06647 0.07084 Eigenvalues --- 0.07425 0.08201 0.09000 0.09411 0.12403 Eigenvalues --- 0.14049 0.14682 0.15084 0.15599 0.15981 Eigenvalues --- 0.15994 0.16000 0.16006 0.16011 0.16025 Eigenvalues --- 0.16060 0.16088 0.16213 0.16719 0.16965 Eigenvalues --- 0.17844 0.18675 0.20192 0.21562 0.21987 Eigenvalues --- 0.22642 0.22812 0.23310 0.23833 0.24017 Eigenvalues --- 0.24227 0.24473 0.24824 0.24923 0.24969 Eigenvalues --- 0.25102 0.25806 0.25995 0.26584 0.27412 Eigenvalues --- 0.28400 0.29325 0.29990 0.30587 0.31469 Eigenvalues --- 0.31998 0.32982 0.34065 0.34454 0.34477 Eigenvalues --- 0.34540 0.34573 0.34793 0.35195 0.35385 Eigenvalues --- 0.35413 0.35422 0.35482 0.35526 0.35584 Eigenvalues --- 0.35638 0.35793 0.35922 0.36083 0.36552 Eigenvalues --- 0.36924 0.41193 0.41933 0.42525 0.42907 Eigenvalues --- 0.43083 0.43976 0.45385 0.45860 0.46361 Eigenvalues --- 0.46590 0.47171 0.47453 0.47670 0.47929 Eigenvalues --- 0.48928 0.49603 0.49949 0.50700 0.52259 Eigenvalues --- 0.53287 0.54408 0.56624 0.57165 0.61534 Eigenvalues --- 0.63416 0.66134 1.26716 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.97916656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.60252 0.39748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 -0.00000 0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 -0.00000 0.00000 0.00000 1.92683 A55 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.837660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701430 2.561190 2 9 0 -3.564263 -1.136264 1.728161 3 9 0 -6.998738 -1.092908 -1.443900 4 8 0 -0.864810 0.296720 -1.249754 5 7 0 -2.135859 2.031928 0.742648 6 7 0 1.551014 -1.019919 0.226963 7 7 0 -1.833830 2.740126 -0.365745 8 7 0 -3.515638 3.729808 0.759714 9 7 0 8.659638 0.911023 -1.678082 10 6 0 -1.554958 -0.206893 -0.135098 11 6 0 -0.884071 -1.560089 0.255049 12 6 0 -1.434235 0.798756 1.032632 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801553 -2.504415 -0.945367 15 6 0 0.479737 -1.381722 0.865180 16 6 0 -3.962326 -0.899054 0.459812 17 6 0 -3.507836 -0.232074 -1.769784 18 6 0 2.650976 -0.965573 1.052784 19 6 0 -5.296983 -1.122445 0.166638 20 6 0 -4.838931 -0.442368 -2.115207 21 6 0 -3.140096 2.632448 1.397400 22 6 0 2.402168 -1.304323 2.359822 23 6 0 -5.712422 -0.884544 -1.134618 24 6 0 3.947827 -0.566672 0.488040 25 6 0 -2.691137 3.746053 -0.312376 26 6 0 5.110770 -0.517966 1.271240 27 6 0 4.033784 -0.223723 -0.869019 28 6 0 6.322878 -0.138982 0.720180 29 6 0 5.241033 0.156779 -1.431901 30 6 0 6.395009 0.201352 -0.638380 31 6 0 7.643399 0.592588 -1.211561 32 1 0 -1.525331 -2.012134 1.017950 33 1 0 -0.377084 1.029827 1.186985 34 1 0 -1.850444 0.392211 1.954302 35 1 0 -0.146624 -2.086757 -1.711472 36 1 0 -1.792543 -2.664983 -1.377562 37 1 0 -0.401313 -3.472361 -0.632977 38 1 0 -1.066609 1.250578 -1.305582 39 1 0 -2.801705 0.105698 -2.519918 40 1 0 -5.984016 -1.469496 0.929123 41 1 0 -5.197473 -0.269625 -3.123635 42 1 0 -3.552770 2.246336 2.319150 43 1 0 3.084785 -1.344103 3.196596 44 1 0 -2.712539 4.514136 -1.073402 45 1 0 5.075981 -0.779166 2.323649 46 1 0 3.135618 -0.260057 -1.474987 47 1 0 7.215965 -0.105187 1.334862 48 1 0 5.296477 0.420261 -2.482797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596253 4.267138 6.292363 0.000000 5 N 5.057359 3.612342 6.180063 2.931924 0.000000 6 N 2.560017 5.332277 8.711795 3.122569 4.813807 7 N 5.913866 4.733417 6.521567 2.773212 1.349556 8 N 7.137555 4.961744 6.344012 4.780266 2.187893 9 N 9.346055 12.853701 15.787822 9.553844 11.120212 10 C 3.849591 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835011 12 C 3.655278 2.960588 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906505 14 C 3.917908 4.080705 6.375421 2.818335 5.020775 15 C 1.747011 4.142333 7.832168 3.016276 4.302252 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649704 18 C 2.535367 6.254155 9.968281 4.388145 5.656411 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647158 21 C 5.939247 3.806903 6.069627 4.199997 1.340826 22 C 1.710502 6.002127 10.143472 5.124990 5.859993 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635040 11.128190 5.189109 6.620331 25 C 7.055368 5.363130 6.576573 4.013982 2.087973 26 C 4.698444 8.709033 12.423475 6.536565 7.700325 27 C 4.972832 8.081361 11.081630 4.940855 6.763870 28 C 6.072932 9.988300 13.529917 7.465476 8.732902 29 C 6.289788 9.444108 12.303408 6.110162 7.916020 30 C 6.761423 10.323605 13.480223 7.286140 8.833683 31 C 8.185746 11.715058 14.740660 8.513438 10.075938 32 H 2.767332 2.329976 6.071562 3.302964 4.099143 33 H 3.258825 3.891392 7.434639 2.590949 2.072422 34 H 3.393705 2.307499 6.344942 3.353590 2.058698 35 H 4.382829 4.941130 6.928982 2.531785 5.190696 36 H 4.786432 3.888635 5.438776 3.106237 5.164701 37 H 3.829605 4.586564 7.060128 3.847235 5.932807 38 H 5.193133 4.597705 6.379750 0.976568 2.439067 39 H 6.457744 4.491118 4.495504 2.324085 3.846823 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754382 5.442314 42 H 5.844886 3.433859 6.098016 4.874752 2.130485 43 H 2.445343 6.812440 11.102916 6.169410 6.683904 44 H 7.989810 6.364056 7.067369 4.607798 3.129209 45 H 4.428956 8.668098 12.652734 7.015677 7.900155 46 H 4.904737 7.477720 10.168568 4.045263 6.161134 47 H 6.771442 10.836564 14.517399 8.493567 9.611170 48 H 7.113937 9.933158 12.431464 6.284673 8.260786 6 7 8 9 10 6 N 0.000000 7 N 5.093762 0.000000 8 N 6.965248 2.252688 0.000000 9 N 7.608566 10.732228 12.732860 0.000000 10 C 3.230969 2.969156 4.488047 10.390789 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587254 2.425707 3.605244 10.452121 1.545800 13 C 4.669457 3.409325 4.386220 11.829841 1.533406 14 C 3.018718 5.376502 7.009928 10.085446 2.550052 15 C 1.298405 4.884405 6.488596 8.867674 2.553579 16 C 5.519578 4.296006 4.660024 12.929074 2.574573 17 C 5.495422 3.688847 4.700524 12.221395 2.546873 18 C 1.376535 5.988148 7.756263 6.861725 4.435824 19 C 6.849030 5.215008 5.202815 14.224108 3.864199 20 C 6.830133 4.713758 5.236729 13.573286 3.841973 21 C 6.059391 2.196954 1.323584 12.314853 3.594867 22 C 2.313965 6.459874 7.932417 7.769709 4.804979 23 C 7.391192 5.364035 5.450376 14.493982 4.329291 24 C 2.453224 6.715015 8.616081 5.392294 5.549629 25 C 6.403220 1.322767 1.352569 11.778907 4.116809 26 C 3.743573 7.843619 9.629130 4.830629 6.819566 27 C 2.828295 6.592919 8.676229 4.831227 5.636751 28 C 4.877499 8.717820 10.571920 3.509219 7.924418 29 C 4.213394 7.606843 9.708192 3.509466 6.928163 30 C 5.069971 8.615886 10.612520 2.590977 7.976335 31 C 6.464263 9.754240 11.758069 1.162663 9.295575 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973325 2.730971 4.162088 9.480773 2.159807 34 H 4.067889 3.300848 3.916562 11.132170 2.193589 35 H 2.788844 5.287385 7.161664 9.302583 2.828824 36 H 4.057106 5.499153 6.959192 11.051073 2.764484 37 H 3.250469 6.381106 7.969306 10.119642 3.498866 38 H 3.788905 1.921113 4.050897 9.739298 1.932030 39 H 5.268637 3.538001 4.939621 11.520400 2.709143 40 H 7.581017 6.051582 5.757981 15.063233 4.726869 41 H 7.571759 5.289485 5.822752 13.982242 4.712028 42 H 6.410482 3.226026 2.152651 12.919127 4.004113 43 H 3.358015 7.318742 8.674592 7.741257 5.824143 44 H 7.105955 2.102384 2.149524 11.944642 4.950608 45 H 4.108460 8.207542 9.828155 5.631446 7.095229 46 H 2.446425 5.909901 8.071686 5.650440 4.878486 47 H 5.844300 9.637773 11.410752 3.492092 8.893830 48 H 4.842046 7.791339 9.955920 3.492745 7.269605 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906168 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813424 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672382 4.449967 5.905583 4.275582 2.218705 19 C 4.435441 4.400202 2.450311 4.832731 5.824576 20 C 4.744294 4.800129 2.441083 4.681985 6.168738 21 C 4.896118 2.530898 3.609356 6.111031 5.431391 22 C 3.910863 4.571910 6.187061 4.756924 2.436326 23 C 5.069567 5.082653 2.795979 5.174595 6.526041 24 C 4.938461 5.579208 7.045044 5.325985 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680402 8.326428 6.619282 4.728364 27 C 5.218688 5.878858 7.078291 5.346763 4.120638 28 C 7.360435 7.819832 9.434185 7.689397 5.975593 29 C 6.581058 7.144596 8.348146 6.620537 5.505770 30 C 7.542273 8.027840 9.448877 7.694538 6.305335 31 C 8.916429 9.353200 10.749395 8.998862 7.715491 32 H 1.094339 2.812404 2.633393 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124543 35 H 2.165274 4.185001 3.537887 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745984 39 H 3.761995 3.869227 2.130359 3.645890 4.943599 40 H 5.145097 5.084898 3.426300 5.607378 6.464665 41 H 5.629053 5.707711 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615866 43 H 4.944812 5.449415 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356977 6.821984 8.582143 6.943224 4.859594 46 H 4.565195 5.319097 6.248858 4.562780 3.713249 47 H 8.300200 8.702552 10.410477 8.673888 6.872183 48 H 7.043916 7.602892 8.608970 6.935661 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814387 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286230 6.826494 4.501794 4.967790 22 C 6.654402 7.289136 1.372955 8.007500 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917184 7.797220 1.469654 9.267076 9.165122 25 C 4.877419 4.314687 7.252672 5.542757 5.040445 26 C 9.117276 9.143846 2.509714 10.483647 10.510485 27 C 8.133858 7.595227 2.481094 9.430986 8.962470 28 C 10.316536 10.141573 3.778458 11.674535 11.520305 29 C 9.454902 8.764021 3.760549 10.735060 10.120847 30 C 10.473361 9.976686 4.270776 11.794200 11.348867 31 C 11.819955 11.195612 5.699071 13.126091 12.557718 32 H 2.736679 3.856216 4.305583 3.967573 4.822943 33 H 4.135617 4.487369 3.628881 5.466149 5.742814 34 H 2.891524 4.123772 4.787389 4.167560 5.117468 35 H 4.548043 3.839400 4.089588 5.566272 4.988462 36 H 3.347000 3.002519 5.342231 4.128568 3.842476 37 H 4.527351 4.630581 4.294444 5.488995 5.574075 38 H 4.015310 2.893671 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650567 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676731 4.781623 7.099754 4.361683 5.342927 43 H 7.572967 8.328516 2.219775 8.915369 9.581944 44 H 5.763274 4.862504 7.957083 6.323613 5.493071 45 H 9.229260 9.525618 2.744174 10.600420 10.868410 46 H 7.384617 6.650050 2.668755 8.634084 8.002284 47 H 11.240557 11.164892 4.653918 12.608466 12.543412 48 H 9.804334 8.857192 4.628125 11.028183 10.178690 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039564 8.844992 0.000000 24 C 7.829429 2.537078 9.800738 0.000000 25 C 2.089262 7.654326 5.589873 7.957142 0.000000 26 C 8.832769 3.023226 11.093422 1.402930 9.031028 27 C 8.047293 3.775617 9.772193 1.402359 7.829019 28 C 9.883690 4.406633 12.200187 2.424391 9.869759 29 C 9.185706 4.956929 11.006857 2.425270 8.778129 30 C 10.048525 5.215271 12.166153 2.801317 9.758547 31 C 11.280579 6.619936 13.437477 4.229631 10.842302 32 H 4.931895 4.210328 4.841150 5.685563 6.023752 33 H 3.201079 3.814190 6.125397 4.662852 3.870505 34 H 2.644239 4.596453 5.107485 6.057172 4.134350 35 H 6.395065 4.866619 5.723301 4.890097 6.515650 36 H 6.130178 5.780574 4.312127 6.390245 6.560753 37 H 6.992285 4.638614 5.929276 5.349274 7.579683 38 H 3.676279 5.656423 5.115814 5.627081 3.138941 39 H 4.673794 7.271885 3.372226 7.419978 4.258832 40 H 5.013293 8.508951 2.162165 9.982542 6.291766 41 H 5.752790 9.428332 2.144642 9.837121 5.505504 42 H 1.081205 6.933262 5.137609 8.217356 3.149046 43 H 7.602579 1.080620 9.816387 2.947120 8.460724 44 H 3.135031 8.473590 6.176471 8.521337 1.081467 45 H 8.944325 2.725138 11.329622 2.165027 9.367729 46 H 7.483434 4.041559 8.876579 2.146432 7.166008 47 H 10.711982 5.065680 13.185178 3.407462 10.756213 48 H 9.545966 5.899337 11.167630 3.408630 8.920404 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806947 6.137005 8.074141 7.515959 8.388965 33 H 5.702570 5.025365 6.817148 6.259713 7.062546 34 H 7.053616 6.555506 8.283019 7.861987 8.645572 35 H 6.244828 4.653648 7.180614 5.842813 7.012840 36 H 7.699452 6.337543 8.754499 7.578686 8.706220 37 H 6.537397 5.502677 7.626086 6.756109 7.725684 38 H 6.922989 5.327115 7.787111 6.403022 7.564507 39 H 8.795971 7.039737 9.685872 8.116158 9.387698 40 H 11.140769 10.253857 12.380370 11.585375 12.589243 41 H 11.208768 9.502711 12.145389 10.583298 11.865241 42 H 9.154038 8.591939 10.284691 9.786092 10.577677 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592892 8.246330 10.320233 9.076033 10.086465 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382860 3.255852 0.000000 34 H 10.009790 2.600640 1.779359 0.000000 35 H 8.253076 3.058782 4.262307 4.741960 0.000000 36 H 9.983803 2.497216 4.715087 4.522290 1.776201 37 H 9.031942 2.474114 4.856187 4.871233 1.774238 38 H 8.735332 4.031689 2.595586 3.460930 3.485530 39 H 10.537982 4.316347 4.524813 4.583190 3.536933 40 H 13.947801 4.492462 6.144168 4.647942 6.436528 41 H 13.011051 5.802904 6.595922 6.117686 5.550428 42 H 11.855589 4.892668 3.584226 2.543385 6.828136 43 H 6.630503 5.142561 4.653882 5.377227 5.923063 44 H 11.074434 6.955243 4.764883 5.186566 7.110755 45 H 4.579416 6.841226 5.856652 7.034479 6.728120 46 H 4.595268 5.568569 4.592273 6.086566 3.763758 47 H 2.674669 8.952493 7.678835 9.101147 8.210633 48 H 2.674656 8.044180 6.784405 8.412319 6.042138 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162288 4.703715 2.407472 0.000000 40 H 4.931372 6.133367 6.047611 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394149 7.165908 4.506796 5.344437 4.653014 43 H 6.815862 5.598928 6.651018 8.332540 9.348813 44 H 7.244215 8.325856 3.662486 4.640547 7.107497 45 H 8.026947 6.782012 7.417720 9.289836 11.168920 46 H 5.484518 4.851574 4.468717 6.039658 9.508429 47 H 9.750026 8.557639 8.798356 10.735805 13.276500 48 H 7.809896 7.144169 6.524118 8.104374 11.935740 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473568 7.597256 0.000000 44 H 5.767384 4.166331 9.282285 0.000000 45 H 11.639433 9.143797 2.246341 10.010996 0.000000 46 H 8.494619 8.087769 4.795979 7.560101 4.296988 47 H 13.190856 11.066351 4.697617 11.212184 2.451832 48 H 10.536110 10.232420 6.345081 9.104424 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977485831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2397 710. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000431 -0.000002890 -0.000001895 2 9 0.000000310 -0.000002228 -0.000000713 3 9 -0.000000100 0.000001163 -0.000000185 4 8 -0.000000179 0.000001341 0.000000577 5 7 0.000000117 -0.000001103 0.000002580 6 7 0.000000120 -0.000000181 -0.000001235 7 7 -0.000000304 0.000000329 0.000003553 8 7 -0.000000136 -0.000001023 0.000004699 9 7 -0.000000325 0.000002444 -0.000000017 10 6 0.000000009 0.000000097 0.000000047 11 6 0.000000179 -0.000000413 -0.000001532 12 6 0.000000076 -0.000001266 0.000001210 13 6 -0.000000010 0.000000312 0.000000022 14 6 0.000000033 0.000001008 -0.000002650 15 6 0.000000227 -0.000000968 -0.000001566 16 6 0.000000140 -0.000000819 -0.000000308 17 6 -0.000000302 0.000001783 0.000000239 18 6 0.000000222 -0.000001054 -0.000001384 19 6 0.000000069 -0.000000575 -0.000000455 20 6 -0.000000233 0.000002076 0.000000275 21 6 -0.000000041 -0.000001780 0.000003524 22 6 0.000000415 -0.000002517 -0.000001757 23 6 -0.000000124 0.000000897 -0.000000179 24 6 0.000000078 -0.000000323 -0.000001051 25 6 -0.000000311 0.000000100 0.000004838 26 6 0.000000152 -0.000001133 -0.000001178 27 6 -0.000000155 0.000001216 -0.000000628 28 6 0.000000073 -0.000000462 -0.000000768 29 6 -0.000000328 0.000001951 -0.000000502 30 6 -0.000000154 0.000001106 -0.000000505 31 6 0.000000031 0.000001958 -0.000000359 32 1 0.000000257 -0.000001278 -0.000001977 33 1 0.000000097 -0.000001417 0.000001332 34 1 0.000000219 -0.000002391 0.000000823 35 1 -0.000000097 0.000001926 -0.000002255 36 1 -0.000000023 0.000001431 -0.000002693 37 1 0.000000140 0.000000674 -0.000003799 38 1 -0.000000269 0.000001387 0.000001705 39 1 -0.000000349 0.000002677 0.000000618 40 1 0.000000216 -0.000001487 -0.000000749 41 1 -0.000000406 0.000003197 0.000000522 42 1 0.000000124 -0.000002946 0.000003226 43 1 0.000000519 -0.000003464 -0.000001846 44 1 -0.000000448 0.000000999 0.000005658 45 1 0.000000355 -0.000002329 -0.000001494 46 1 -0.000000175 0.000001872 -0.000000622 47 1 0.000000213 -0.000001059 -0.000000990 48 1 -0.000000353 0.000003164 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005658 RMS 0.000001525 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 0.000000033 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 68 DE= -3.41D-11 DEPred=-5.84D-12 R= 5.84D+00 Trust test= 5.84D+00 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00045 0.00186 0.00286 0.00313 0.00478 Eigenvalues --- 0.00557 0.00993 0.01237 0.01492 0.01502 Eigenvalues --- 0.01809 0.01935 0.01951 0.02063 0.02076 Eigenvalues --- 0.02117 0.02138 0.02161 0.02173 0.02184 Eigenvalues --- 0.02206 0.02214 0.02217 0.02239 0.02251 Eigenvalues --- 0.02266 0.02273 0.02278 0.02290 0.02474 Eigenvalues --- 0.02520 0.02671 0.02934 0.03914 0.04649 Eigenvalues --- 0.04886 0.04956 0.05545 0.05610 0.05669 Eigenvalues --- 0.05742 0.05887 0.06422 0.06661 0.07101 Eigenvalues --- 0.07434 0.08193 0.08992 0.09416 0.12407 Eigenvalues --- 0.14048 0.14727 0.15094 0.15590 0.15979 Eigenvalues --- 0.15994 0.16000 0.16006 0.16011 0.16025 Eigenvalues --- 0.16069 0.16088 0.16211 0.16731 0.16950 Eigenvalues --- 0.17809 0.18699 0.20228 0.21587 0.21986 Eigenvalues --- 0.22651 0.22822 0.23311 0.23801 0.24028 Eigenvalues --- 0.24255 0.24476 0.24828 0.24926 0.24969 Eigenvalues --- 0.25104 0.25812 0.26007 0.26585 0.27398 Eigenvalues --- 0.28457 0.29321 0.30111 0.30575 0.31407 Eigenvalues --- 0.32000 0.33027 0.34071 0.34455 0.34480 Eigenvalues --- 0.34540 0.34574 0.34795 0.35201 0.35371 Eigenvalues --- 0.35413 0.35428 0.35487 0.35526 0.35583 Eigenvalues --- 0.35638 0.35792 0.35928 0.36089 0.36557 Eigenvalues --- 0.36935 0.41285 0.41969 0.42546 0.42913 Eigenvalues --- 0.43092 0.44008 0.45388 0.45841 0.46338 Eigenvalues --- 0.46591 0.47193 0.47414 0.47670 0.47939 Eigenvalues --- 0.48926 0.49643 0.50004 0.50685 0.52171 Eigenvalues --- 0.53286 0.54393 0.56625 0.57213 0.61594 Eigenvalues --- 0.63417 0.66167 1.26754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.32636694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.47730583D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006679 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 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0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 -0.00001 -0.00001 3.13857 D87 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11888 0.00000 0.00000 -0.00006 -0.00006 -3.11894 D90 0.02296 -0.00000 0.00000 -0.00006 -0.00006 0.02290 D91 0.02157 -0.00000 0.00000 -0.00007 -0.00007 0.02150 D92 -3.11978 -0.00000 0.00000 -0.00007 -0.00007 -3.11985 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13984 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00001 0.00001 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000423 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.084047D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701368 2.561195 2 9 0 -3.564268 -1.136310 1.728138 3 9 0 -6.998721 -1.092930 -1.443946 4 8 0 -0.864810 0.296766 -1.249725 5 7 0 -2.135899 2.031927 0.742691 6 7 0 1.551024 -1.019908 0.226956 7 7 0 -1.833863 2.740149 -0.365684 8 7 0 -3.515702 3.729787 0.759767 9 7 0 8.659677 0.910907 -1.678118 10 6 0 -1.554962 -0.206873 -0.135085 11 6 0 -0.884063 -1.560068 0.255045 12 6 0 -1.434263 0.798758 1.032663 13 6 0 -3.029954 -0.450569 -0.476178 14 6 0 -0.801538 -2.504379 -0.945381 15 6 0 0.479745 -1.381695 0.865177 16 6 0 -3.962326 -0.899078 0.459792 17 6 0 -3.507828 -0.232043 -1.769786 18 6 0 2.650984 -0.965547 1.052779 19 6 0 -5.296977 -1.122480 0.166603 20 6 0 -4.838918 -0.442347 -2.115224 21 6 0 -3.140154 2.632420 1.397439 22 6 0 2.402170 -1.304268 2.359823 23 6 0 -5.712410 -0.884557 -1.134650 24 6 0 3.947840 -0.566669 0.488029 25 6 0 -2.691185 3.746063 -0.312310 26 6 0 5.110765 -0.517880 1.271250 27 6 0 4.033820 -0.223829 -0.869056 28 6 0 6.322880 -0.138926 0.720184 29 6 0 5.241076 0.156643 -1.431944 30 6 0 6.395034 0.201295 -0.638403 31 6 0 7.643433 0.592499 -1.211591 32 1 0 -1.525318 -2.012127 1.017942 33 1 0 -0.377117 1.029840 1.187031 34 1 0 -1.850477 0.392193 1.954322 35 1 0 -0.146615 -2.086706 -1.711483 36 1 0 -1.792527 -2.664953 -1.377575 37 1 0 -0.401287 -3.472325 -0.633003 38 1 0 -1.066617 1.250624 -1.305538 39 1 0 -2.801697 0.105755 -2.519908 40 1 0 -5.984011 -1.469557 0.929076 41 1 0 -5.197455 -0.269586 -3.123651 42 1 0 -3.552836 2.246286 2.319176 43 1 0 3.084786 -1.344038 3.196598 44 1 0 -2.712585 4.514159 -1.073323 45 1 0 5.075956 -0.778986 2.323681 46 1 0 3.135668 -0.260225 -1.475040 47 1 0 7.215953 -0.105065 1.334882 48 1 0 5.296538 0.420037 -2.482861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596227 4.267137 6.292364 0.000000 5 N 5.057322 3.612350 6.180061 2.931923 0.000000 6 N 2.560017 5.332289 8.711796 3.122574 4.813842 7 N 5.913823 4.733427 6.521572 2.773213 1.349556 8 N 7.137520 4.961754 6.344003 4.780263 2.187893 9 N 9.346055 12.853736 15.787832 9.553875 11.120318 10 C 3.849572 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087568 6.363477 2.390092 3.835012 12 C 3.655244 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080686 6.375409 2.818341 5.020775 15 C 1.747011 4.142337 7.832170 3.016267 4.302256 16 C 5.222216 1.350345 3.589080 3.734581 3.465062 17 C 6.249064 3.613359 3.610212 2.745114 3.649697 18 C 2.535368 6.254169 9.968283 4.388138 5.656434 19 C 6.530142 2.332566 2.343219 4.864602 4.502730 20 C 7.395748 4.108254 2.353428 4.133874 4.647151 21 C 5.939214 3.806911 6.069617 4.199994 1.340827 22 C 1.710502 6.002135 10.143475 5.124969 5.859982 23 C 7.489818 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635059 11.128193 5.189114 6.620380 25 C 7.055327 5.363140 6.576574 4.013980 2.087973 26 C 4.698443 8.709042 12.423471 6.536548 7.700327 27 C 4.972833 8.081398 11.081643 4.940901 6.763993 28 C 6.072931 9.988315 13.529916 7.465470 8.732929 29 C 6.289789 9.444148 12.303422 6.110210 7.916153 30 C 6.761423 10.323634 13.480230 7.286163 8.833768 31 C 8.185746 11.715090 14.740669 8.513466 10.076036 32 H 2.767336 2.329968 6.071570 3.302965 4.099139 33 H 3.258779 3.891393 7.434638 2.590950 2.072422 34 H 3.393680 2.307501 6.344938 3.353590 2.058699 35 H 4.382844 4.941114 6.928963 2.531791 5.190699 36 H 4.786446 3.888608 5.438761 3.106249 5.164699 37 H 3.829635 4.586545 7.060119 3.847239 5.932807 38 H 5.193099 4.597707 6.379754 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324087 3.846814 40 H 6.933467 2.569963 2.608202 5.837234 5.206064 41 H 8.351480 5.192145 2.596894 4.754384 5.442305 42 H 5.844860 3.433863 6.097998 4.874748 2.130485 43 H 2.445342 6.812448 11.102920 6.169387 6.683888 44 H 7.989766 6.364067 7.067373 4.607797 3.129209 45 H 4.428954 8.668093 12.652723 7.015638 7.900102 46 H 4.904741 7.477769 10.168589 4.045346 6.161307 47 H 6.771440 10.836572 14.517394 8.493550 9.611168 48 H 7.113938 9.933208 12.431485 6.284745 8.260962 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965285 2.252688 0.000000 9 N 7.608568 10.732334 12.732997 0.000000 10 C 3.230983 2.969158 4.488045 10.390825 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587290 2.425707 3.605244 10.452203 1.545800 13 C 4.669465 3.409328 4.386215 11.829867 1.533406 14 C 3.018704 5.376506 7.009925 10.085418 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519586 4.296014 4.660026 12.929101 2.574573 17 C 5.495425 3.688845 4.700510 12.221412 2.546874 18 C 1.376536 5.988160 7.756289 6.861725 4.435830 19 C 6.849035 5.215016 5.202815 14.224129 3.864198 20 C 6.830134 4.713758 5.236714 13.573298 3.841973 21 C 6.059429 2.196954 1.323584 12.314978 3.594865 22 C 2.313965 6.459851 7.932408 7.769708 4.804971 23 C 7.391195 5.364040 5.450368 14.493996 4.329291 24 C 2.453225 6.715054 8.616137 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779032 4.116808 26 C 3.743574 7.843607 9.629134 4.830630 6.819562 27 C 2.828297 6.593046 8.676371 4.831227 5.636798 28 C 4.877501 8.717834 10.571953 3.509220 7.924424 29 C 4.213396 7.606982 9.708352 3.509466 6.928212 30 C 5.069973 8.615968 10.612626 2.590977 7.976364 31 C 6.464265 9.754337 11.758193 1.162663 9.295608 32 H 3.327768 4.959208 6.082586 10.933755 2.142264 33 H 2.973371 2.730969 4.162089 9.480869 2.159808 34 H 4.067927 3.300848 3.916562 11.132252 2.193589 35 H 2.788831 5.287391 7.161662 9.302557 2.828824 36 H 4.057095 5.499159 6.959185 11.051048 2.764485 37 H 3.250445 6.381110 7.969303 10.119588 3.498866 38 H 3.788917 1.921113 4.050895 9.739354 1.932030 39 H 5.268638 3.537995 4.939603 11.520415 2.709144 40 H 7.581023 6.051592 5.757986 15.063256 4.726869 41 H 7.571758 5.289483 5.822732 13.982247 4.712028 42 H 6.410523 3.226026 2.152651 12.919253 4.004109 43 H 3.358015 7.318712 8.674577 7.741256 5.824133 44 H 7.105982 2.102384 2.149524 11.944771 4.950608 45 H 4.108461 8.207472 9.828094 5.631447 7.095204 46 H 2.446427 5.910089 8.071881 5.650439 4.878559 47 H 5.844302 9.637756 11.410752 3.492093 8.893825 48 H 4.842048 7.791532 9.956136 3.492745 7.269672 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813409 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449991 5.905587 4.275576 2.218705 19 C 4.435439 4.400202 2.450311 4.832715 5.824578 20 C 4.744297 4.800126 2.441084 4.681981 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431399 22 C 3.910863 4.571903 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174584 6.526043 24 C 4.938462 5.579251 7.045054 5.325972 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680408 8.326425 6.619287 4.728364 27 C 5.218689 5.878959 7.078324 5.346721 4.120640 28 C 7.360436 7.819857 9.434188 7.689395 5.975594 29 C 6.581060 7.144701 8.348181 6.620495 5.505772 30 C 7.542274 8.027909 9.448897 7.694515 6.305336 31 C 8.916431 9.353276 10.749419 8.998836 7.715493 32 H 1.094339 2.812398 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463440 4.149460 2.579399 34 H 2.762756 1.089947 2.829972 4.230684 3.124556 35 H 2.165274 4.185007 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692070 1.092994 3.440916 37 H 2.162968 4.699322 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781538 3.745976 39 H 3.762001 3.869223 2.130359 3.645898 4.943598 40 H 5.145093 5.084899 3.426300 5.607360 6.464669 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919239 6.387159 5.615877 43 H 4.944812 5.449404 7.188715 5.797060 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356978 6.821947 8.582124 6.943247 4.859594 46 H 4.565197 5.319238 6.248908 4.562714 3.713252 47 H 8.300201 8.702555 10.410472 8.673895 6.872184 48 H 7.043917 7.603027 8.609019 6.935602 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286216 6.826524 4.501791 4.967775 22 C 6.654405 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797223 1.469654 9.267086 9.165124 25 C 4.877425 4.314680 7.252688 5.542763 5.040440 26 C 9.117278 9.143837 2.509713 10.483649 10.510476 27 C 8.133889 7.595251 2.481095 9.431010 8.962487 28 C 10.316544 10.141569 3.778458 11.674541 11.520300 29 C 9.454935 8.764047 3.760550 10.735086 10.120866 30 C 10.473384 9.976698 4.270777 11.794217 11.348875 31 C 11.819981 11.195627 5.699072 13.126110 12.557728 32 H 2.736680 3.856225 4.305583 3.967576 4.822954 33 H 4.135616 4.487368 3.628909 5.466149 5.742812 34 H 2.891523 4.123768 4.787420 4.167558 5.117464 35 H 4.548027 3.839392 4.089584 5.566253 4.988450 36 H 3.346978 3.002522 5.342227 4.128545 3.842474 37 H 4.527339 4.630583 4.294433 5.488982 5.574075 38 H 4.015313 2.893672 4.928856 5.069001 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781605 7.099790 4.361672 5.342907 43 H 7.572971 8.328510 2.219776 8.915376 9.581941 44 H 5.763282 4.862499 7.957094 6.323622 5.493068 45 H 9.229249 9.525596 2.744174 10.600411 10.868391 46 H 7.384661 6.650091 2.668757 8.634117 8.002314 47 H 11.240558 11.164881 4.653918 12.608467 12.543401 48 H 9.804378 8.857231 4.628126 11.028218 10.178719 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829486 2.537077 9.800743 0.000000 25 C 2.089262 7.654306 5.589873 7.957188 0.000000 26 C 8.832779 3.023224 11.093418 1.402930 9.031018 27 C 8.047426 3.775618 9.772211 1.402359 7.829157 28 C 9.883726 4.406631 12.200187 2.424391 9.869779 29 C 9.185853 4.956929 11.006876 2.425270 8.778284 30 C 10.048624 5.215271 12.166164 2.801318 9.758642 31 C 11.280694 6.619936 13.437490 4.229631 10.842416 32 H 4.931890 4.210330 4.841158 5.685562 6.023750 33 H 3.201080 3.814176 6.125396 4.662906 3.870504 34 H 2.644239 4.596458 5.107481 6.057220 4.134350 35 H 6.395063 4.866627 5.723284 4.890084 6.515651 36 H 6.130169 5.780579 4.312112 6.390233 6.560754 37 H 6.992282 4.638626 5.929268 5.349248 7.579683 38 H 3.676276 5.656397 5.115818 5.627096 3.138939 39 H 4.673778 7.271875 3.372226 7.419978 4.258819 40 H 5.013293 8.508960 2.162165 9.982555 6.291776 41 H 5.752772 9.428328 2.144642 9.837119 5.505494 42 H 1.081205 6.933267 5.137592 8.217418 3.149046 43 H 7.602571 1.080620 9.816390 2.947119 8.460698 44 H 3.135031 8.473565 6.176474 8.521378 1.081467 45 H 8.944277 2.725135 11.329609 2.165027 9.367657 46 H 7.483614 4.041562 8.876606 2.146432 7.166205 47 H 10.711988 5.065678 13.185172 3.407463 10.756198 48 H 9.546159 5.899337 11.167657 3.408631 8.920620 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388963 33 H 5.702576 5.025489 6.817177 6.259839 7.062629 34 H 7.053631 6.555601 8.283052 7.862086 8.645642 35 H 6.244835 4.653604 7.180613 5.842770 7.012818 36 H 7.699457 6.337507 8.754497 7.578649 8.706199 37 H 6.537404 5.502602 7.626079 6.756032 7.725639 38 H 6.922969 5.327193 7.787108 6.403105 7.564549 39 H 8.795957 7.039761 9.685863 8.116184 9.387707 40 H 11.140774 10.253881 12.380379 11.585401 12.589262 41 H 11.208756 9.502723 12.145380 10.583311 11.865243 42 H 9.154057 8.592069 10.284735 9.786235 10.577779 43 H 2.914462 4.322624 4.250902 5.322127 5.296511 44 H 9.592875 8.246469 10.320247 9.076193 10.086560 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382951 3.255844 0.000000 34 H 10.009867 2.600633 1.779359 0.000000 35 H 8.253052 3.058782 4.262320 4.741964 0.000000 36 H 9.983780 2.497216 4.715091 4.522283 1.776201 37 H 9.031892 2.474114 4.856191 4.871232 1.774238 38 H 8.735383 4.031689 2.595584 3.460929 3.485537 39 H 10.537995 4.316358 4.524811 4.583186 3.536933 40 H 13.947823 4.492463 6.144168 4.647941 6.436507 41 H 13.011055 5.802916 6.595919 6.117681 5.550417 42 H 11.855706 4.892661 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653861 5.377228 5.923071 44 H 11.074549 6.955243 4.764881 5.186565 7.110757 45 H 4.579416 6.841229 5.856605 7.034456 6.728145 46 H 4.595267 5.568565 4.592444 6.086692 3.763684 47 H 2.674670 8.952495 7.678839 9.101161 8.210642 48 H 2.674656 8.044176 6.784565 8.412443 6.042077 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816764 0.000000 39 H 3.162304 4.703725 2.407472 0.000000 40 H 4.931344 6.133350 6.047616 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394133 7.165901 4.506793 5.344419 4.653008 43 H 6.815869 5.598943 6.650989 8.332528 9.348824 44 H 7.244220 8.325857 3.662485 4.640536 7.107509 45 H 8.026969 6.782053 7.417665 9.289808 11.168917 46 H 5.484462 4.851460 4.468847 6.039701 9.508460 47 H 9.750033 8.557649 8.798334 10.735788 13.276505 48 H 7.809843 7.144065 6.524240 8.104416 11.935773 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473563 7.597258 0.000000 44 H 5.767377 4.166331 9.282253 0.000000 45 H 11.639411 9.143761 2.246336 10.010914 0.000000 46 H 8.494643 8.087939 4.795982 7.560303 4.296988 47 H 13.190841 11.066369 4.697614 11.212161 2.451832 48 H 10.536132 10.232603 6.345082 9.104652 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964818513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3233 531. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2784 2604. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000420 -0.000002820 -0.000002052 2 9 0.000000217 -0.000002221 -0.000000738 3 9 -0.000000208 0.000001150 -0.000000206 4 8 -0.000000263 0.000001307 0.000000570 5 7 -0.000000046 -0.000000817 0.000002717 6 7 0.000000055 -0.000000147 -0.000001229 7 7 -0.000000374 0.000000090 0.000003683 8 7 -0.000000079 -0.000001007 0.000004842 9 7 -0.000000430 0.000002454 0.000000052 10 6 0.000000014 -0.000000103 0.000000107 11 6 0.000000102 -0.000000297 -0.000001557 12 6 0.000000042 -0.000001090 0.000001185 13 6 -0.000000171 0.000000331 -0.000000137 14 6 0.000000023 0.000000959 -0.000002641 15 6 0.000000242 -0.000001029 -0.000001515 16 6 0.000000164 -0.000000804 -0.000000368 17 6 -0.000000098 0.000001748 0.000000499 18 6 0.000000129 -0.000001015 -0.000001254 19 6 0.000000130 -0.000000538 -0.000000461 20 6 -0.000000337 0.000002040 0.000000264 21 6 0.000000198 -0.000002161 0.000003479 22 6 0.000000460 -0.000002653 -0.000001679 23 6 0.000000025 0.000000923 -0.000000109 24 6 0.000000139 -0.000000331 -0.000001047 25 6 -0.000000316 0.000000211 0.000004644 26 6 0.000000253 -0.000001127 -0.000001256 27 6 -0.000000117 0.000001270 -0.000000761 28 6 0.000000013 -0.000000437 -0.000001028 29 6 -0.000000091 0.000001987 -0.000000284 30 6 -0.000000173 0.000001105 -0.000000481 31 6 -0.000000021 0.000001917 -0.000000371 32 1 0.000000304 -0.000001312 -0.000001981 33 1 0.000000101 -0.000001413 0.000001345 34 1 0.000000239 -0.000002393 0.000000807 35 1 -0.000000078 0.000001953 -0.000002263 36 1 -0.000000014 0.000001434 -0.000002692 37 1 0.000000154 0.000000669 -0.000003808 38 1 -0.000000242 0.000001406 0.000001636 39 1 -0.000000319 0.000002655 0.000000597 40 1 0.000000222 -0.000001471 -0.000000759 41 1 -0.000000413 0.000003194 0.000000505 42 1 0.000000125 -0.000002843 0.000003159 43 1 0.000000549 -0.000003449 -0.000001870 44 1 -0.000000467 0.000001063 0.000005612 45 1 0.000000334 -0.000002387 -0.000001419 46 1 -0.000000225 0.000001884 -0.000000598 47 1 0.000000193 -0.000001078 -0.000001010 48 1 -0.000000368 0.000003192 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001527 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 0.000000060 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 69 DE= 9.09D-12 DEPred=-1.08D-11 R=-8.39D-01 Trust test=-8.39D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00051 0.00191 0.00283 0.00315 0.00480 Eigenvalues --- 0.00561 0.00994 0.01232 0.01487 0.01501 Eigenvalues --- 0.01810 0.01923 0.01949 0.02064 0.02077 Eigenvalues --- 0.02116 0.02138 0.02161 0.02173 0.02183 Eigenvalues --- 0.02206 0.02214 0.02216 0.02239 0.02251 Eigenvalues --- 0.02266 0.02273 0.02278 0.02291 0.02474 Eigenvalues --- 0.02520 0.02675 0.02913 0.03915 0.04684 Eigenvalues --- 0.04877 0.04952 0.05540 0.05607 0.05669 Eigenvalues --- 0.05705 0.05878 0.06480 0.06646 0.07056 Eigenvalues --- 0.07431 0.08184 0.09001 0.09411 0.12381 Eigenvalues --- 0.14026 0.14624 0.15069 0.15590 0.15982 Eigenvalues --- 0.15994 0.16000 0.16006 0.16012 0.16025 Eigenvalues --- 0.16069 0.16091 0.16213 0.16721 0.16944 Eigenvalues --- 0.17826 0.18638 0.20124 0.21532 0.21986 Eigenvalues --- 0.22624 0.22787 0.23306 0.23824 0.24022 Eigenvalues --- 0.24235 0.24463 0.24816 0.24919 0.24969 Eigenvalues --- 0.25092 0.25785 0.25986 0.26597 0.27385 Eigenvalues --- 0.28359 0.29327 0.29824 0.30604 0.31477 Eigenvalues --- 0.32010 0.32953 0.34081 0.34454 0.34479 Eigenvalues --- 0.34540 0.34579 0.34792 0.35194 0.35368 Eigenvalues --- 0.35413 0.35428 0.35484 0.35529 0.35584 Eigenvalues --- 0.35640 0.35792 0.35930 0.36083 0.36578 Eigenvalues --- 0.36861 0.41294 0.41925 0.42502 0.42896 Eigenvalues --- 0.43079 0.43930 0.45333 0.45844 0.46372 Eigenvalues --- 0.46546 0.47170 0.47461 0.47669 0.47934 Eigenvalues --- 0.48923 0.49486 0.49844 0.50722 0.52125 Eigenvalues --- 0.53232 0.54414 0.56591 0.57190 0.61540 Eigenvalues --- 0.63409 0.66121 1.26843 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-7.87451430D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14701 0.85299 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004786 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 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0.00000 -0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 -0.00000 0.00000 -1.02534 D63 1.91788 0.00000 0.00003 -0.00001 0.00002 1.91790 D64 -1.25101 0.00000 0.00003 -0.00001 0.00002 -1.25100 D65 -2.18515 0.00000 0.00003 -0.00001 0.00002 -2.18513 D66 0.92914 0.00000 0.00003 -0.00001 0.00002 0.92916 D67 -0.12003 0.00000 0.00003 -0.00001 0.00002 -0.12001 D68 2.99427 0.00000 0.00003 -0.00001 0.00002 2.99428 D69 -0.00178 0.00000 -0.00000 0.00000 0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 0.00000 0.00000 3.14072 D71 3.13600 0.00000 -0.00000 0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 -0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00001 0.00000 0.00001 3.13858 D87 -3.14016 -0.00000 -0.00001 0.00000 -0.00001 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11894 0.00000 0.00005 0.00001 0.00006 -3.11888 D90 0.02290 0.00000 0.00005 0.00001 0.00006 0.02296 D91 0.02150 0.00000 0.00006 0.00001 0.00006 0.02156 D92 -3.11985 0.00000 0.00006 0.00001 0.00007 -3.11978 D93 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14113 0.00000 0.00001 -0.00000 0.00000 -3.14112 D102 0.00199 0.00000 0.00001 0.00000 0.00001 0.00200 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13984 D105 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 -0.00000 -0.00000 -0.00001 3.13973 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-5.034690D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701392 2.561199 2 9 0 -3.564268 -1.136283 1.728152 3 9 0 -6.998727 -1.092923 -1.443926 4 8 0 -0.864808 0.296739 -1.249738 5 7 0 -2.135880 2.031929 0.742664 6 7 0 1.551019 -1.019913 0.226964 7 7 0 -1.833845 2.740136 -0.365721 8 7 0 -3.515671 3.729798 0.759728 9 7 0 8.659653 0.910969 -1.678105 10 6 0 -1.554959 -0.206884 -0.135090 11 6 0 -0.884067 -1.560078 0.255053 12 6 0 -1.434250 0.798759 1.032647 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801545 -2.504401 -0.945365 15 6 0 0.479741 -1.381706 0.865184 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507829 -0.232063 -1.769785 18 6 0 2.650980 -0.965558 1.052785 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838921 -0.442363 -2.115217 21 6 0 -3.140128 2.632436 1.397410 22 6 0 2.402170 -1.304290 2.359828 23 6 0 -5.712414 -0.884554 -1.134636 24 6 0 3.947833 -0.566670 0.488036 25 6 0 -2.691159 3.746057 -0.312353 26 6 0 5.110775 -0.517955 1.271238 27 6 0 4.033793 -0.223744 -0.869028 28 6 0 6.322885 -0.138985 0.720172 29 6 0 5.241044 0.156744 -1.431915 30 6 0 6.395019 0.201325 -0.638393 31 6 0 7.643413 0.592547 -1.211579 32 1 0 -1.525325 -2.012128 1.017954 33 1 0 -0.377101 1.029836 1.187009 34 1 0 -1.850463 0.392207 1.954312 35 1 0 -0.146620 -2.086736 -1.711470 36 1 0 -1.792534 -2.664973 -1.377559 37 1 0 -0.401299 -3.472345 -0.632978 38 1 0 -1.066610 1.250597 -1.305561 39 1 0 -2.801697 0.105720 -2.519913 40 1 0 -5.984015 -1.469524 0.929099 41 1 0 -5.197460 -0.269614 -3.123646 42 1 0 -3.552809 2.246316 2.319153 43 1 0 3.084787 -1.344061 3.196602 44 1 0 -2.712559 4.514144 -1.073375 45 1 0 5.075983 -0.779136 2.323650 46 1 0 3.135629 -0.260086 -1.474997 47 1 0 7.215971 -0.105182 1.334855 48 1 0 5.296491 0.420207 -2.482815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596239 4.267138 6.292363 0.000000 5 N 5.057341 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332285 8.711794 3.122570 4.813825 7 N 5.913844 4.733423 6.521571 2.773213 1.349556 8 N 7.137539 4.961749 6.344006 4.780264 2.187893 9 N 9.346056 12.853718 15.787822 9.553855 11.120261 10 C 3.849582 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655261 2.960590 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080696 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968282 4.388140 5.656424 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133873 4.647154 21 C 5.939233 3.806905 6.069620 4.199995 1.340827 22 C 1.710502 6.002135 10.143475 5.124978 5.859989 23 C 7.489819 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128190 5.189109 6.620356 25 C 7.055348 5.363135 6.576574 4.013981 2.087973 26 C 4.698444 8.709045 12.423476 6.536561 7.700344 27 C 4.972832 8.081374 11.081629 4.940864 6.763910 28 C 6.072932 9.988314 13.529918 7.465476 8.732930 29 C 6.289788 9.444123 12.303407 6.110173 7.916067 30 C 6.761423 10.323620 13.480223 7.286147 8.833723 31 C 8.185746 11.715075 14.740660 8.513447 10.075984 32 H 2.767335 2.329974 6.071567 3.302965 4.099141 33 H 3.258801 3.891393 7.434639 2.590950 2.072422 34 H 3.393695 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941121 6.928970 2.531787 5.190697 36 H 4.786439 3.888621 5.438768 3.106245 5.164700 37 H 3.829620 4.586556 7.060124 3.847237 5.932807 38 H 5.193115 4.597706 6.379753 0.976568 2.439066 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933468 2.569963 2.608202 5.837234 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844877 3.433859 6.098003 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169397 6.683897 44 H 7.989788 6.364062 7.067372 4.607797 3.129209 45 H 4.428955 8.668108 12.652735 7.015668 7.900162 46 H 4.904738 7.477733 10.168567 4.045280 6.161181 47 H 6.771442 10.836577 14.517400 8.493565 9.611194 48 H 7.113937 9.933174 12.431462 6.284690 8.260841 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965267 2.252688 0.000000 9 N 7.608566 10.732274 12.732924 0.000000 10 C 3.230975 2.969158 4.488046 10.390804 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587272 2.425707 3.605244 10.452160 1.545800 13 C 4.669461 3.409328 4.386216 11.829850 1.533406 14 C 3.018710 5.376504 7.009926 10.085432 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519583 4.296011 4.660024 12.929085 2.574573 17 C 5.495421 3.688847 4.700515 12.221398 2.546873 18 C 1.376535 5.988154 7.756277 6.861725 4.435827 19 C 6.849032 5.215013 5.202814 14.224116 3.864199 20 C 6.830132 4.713759 5.236719 13.573286 3.841973 21 C 6.059411 2.196954 1.323584 12.314913 3.594865 22 C 2.313965 6.459862 7.932415 7.769709 4.804975 23 C 7.391193 5.364039 5.450370 14.493984 4.329291 24 C 2.453224 6.715033 8.616110 5.392294 5.549636 25 C 6.403234 1.322767 1.352568 11.778962 4.116809 26 C 3.743572 7.843630 9.629154 4.830630 6.819570 27 C 2.828296 6.592957 8.676276 4.831228 5.636764 28 C 4.877499 8.717840 10.571955 3.509220 7.924425 29 C 4.213394 7.606888 9.708248 3.509466 6.928178 30 C 5.069971 8.615922 10.612570 2.590977 7.976347 31 C 6.464263 9.754282 11.758127 1.162663 9.295589 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973349 2.730970 4.162089 9.480820 2.159808 34 H 4.067910 3.300848 3.916563 11.132211 2.193589 35 H 2.788837 5.287388 7.161661 9.302569 2.828823 36 H 4.057100 5.499158 6.959188 11.051060 2.764485 37 H 3.250456 6.381108 7.969304 10.119614 3.498866 38 H 3.788909 1.921113 4.050895 9.739319 1.932030 39 H 5.268635 3.537999 4.939610 11.520400 2.709143 40 H 7.581021 6.051588 5.757982 15.063243 4.726869 41 H 7.571756 5.289486 5.822740 13.982237 4.712028 42 H 6.410504 3.226026 2.152651 12.919189 4.004110 43 H 3.358015 7.318725 8.674586 7.741257 5.824138 44 H 7.105967 2.102384 2.149524 11.944697 4.950608 45 H 4.108459 8.207540 9.828166 5.631447 7.095229 46 H 2.446426 5.909948 8.071738 5.650440 4.878504 47 H 5.844300 9.637788 11.410784 3.492092 8.893835 48 H 4.842046 7.791396 9.955987 3.492745 7.269624 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449980 5.905585 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571908 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579231 7.045048 5.325977 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680420 8.326431 6.619276 4.728363 27 C 5.218687 5.878893 7.078299 5.346748 4.120638 28 C 7.360434 7.819856 9.434189 7.689389 5.975593 29 C 6.581058 7.144634 8.348155 6.620521 5.505770 30 C 7.542273 8.027874 9.448884 7.694525 6.305335 31 C 8.916429 9.353236 10.749404 8.998848 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185003 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781535 3.745979 39 H 3.761997 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387162 5.615873 43 H 4.944812 5.449410 7.188718 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821992 8.582143 6.943222 4.859594 46 H 4.565195 5.319137 6.248867 4.562762 3.713249 47 H 8.300199 8.702572 10.410481 8.673881 6.872183 48 H 7.043915 7.602937 8.608981 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814385 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286221 6.826512 4.501791 4.967780 22 C 6.654406 7.289133 1.372955 8.007505 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797219 1.469653 9.267081 9.165120 25 C 4.877422 4.314684 7.252681 5.542761 5.040443 26 C 9.117282 9.143844 2.509713 10.483653 10.510482 27 C 8.133866 7.595229 2.481094 9.430991 8.962469 28 C 10.316544 10.141572 3.778457 11.674541 11.520303 29 C 9.454912 8.764024 3.760549 10.735066 10.120846 30 C 10.473371 9.976687 4.270776 11.794206 11.348866 31 C 11.819966 11.195614 5.699072 13.126098 12.557717 32 H 2.736681 3.856222 4.305583 3.967576 4.822950 33 H 4.135616 4.487368 3.628897 5.466149 5.742813 34 H 2.891523 4.123770 4.787407 4.167559 5.117466 35 H 4.548033 3.839393 4.089585 5.566261 4.988453 36 H 3.346988 3.002521 5.342228 4.128555 3.842474 37 H 4.527346 4.630582 4.294436 5.488989 5.574075 38 H 4.015311 2.893672 4.928855 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781611 7.099776 4.361674 5.342913 43 H 7.572972 8.328513 2.219775 8.915375 9.581943 44 H 5.763279 4.862502 7.957088 6.323619 5.493070 45 H 9.229265 9.525614 2.744174 10.600425 10.868407 46 H 7.384626 6.650054 2.668756 8.634089 8.002284 47 H 11.240565 11.164891 4.653918 12.608473 12.543409 48 H 9.804345 8.857196 4.628125 11.028189 10.178690 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829460 2.537077 9.800739 0.000000 25 C 2.089262 7.654317 5.589873 7.957164 0.000000 26 C 8.832796 3.023225 11.093423 1.402929 9.031043 27 C 8.047339 3.775617 9.772194 1.402359 7.829061 28 C 9.883726 4.406633 12.200189 2.424391 9.869785 29 C 9.185760 4.956929 11.006858 2.425270 8.778180 30 C 10.048573 5.215271 12.166155 2.801317 9.758589 31 C 11.280635 6.619937 13.437479 4.229631 10.842353 32 H 4.931892 4.210329 4.841155 5.685562 6.023752 33 H 3.201080 3.814184 6.125396 4.662880 3.870505 34 H 2.644240 4.596459 5.107483 6.057198 4.134350 35 H 6.395062 4.866623 5.723290 4.890089 6.515649 36 H 6.130172 5.780576 4.312118 6.390238 6.560755 37 H 6.992283 4.638619 5.929272 5.349259 7.579683 38 H 3.676276 5.656408 5.115817 5.627086 3.138940 39 H 4.673784 7.271879 3.372226 7.419974 4.258826 40 H 5.013291 8.508959 2.162165 9.982549 6.291771 41 H 5.752778 9.428330 2.144642 9.837117 5.505499 42 H 1.081205 6.933270 5.137597 8.217391 3.149046 43 H 7.602578 1.080620 9.816390 2.947119 8.460710 44 H 3.135031 8.473577 6.176474 8.521356 1.081467 45 H 8.944340 2.725137 11.329623 2.165027 9.367731 46 H 7.483484 4.041560 8.876580 2.146432 7.166057 47 H 10.712015 5.065680 13.185179 3.407462 10.756234 48 H 9.546028 5.899337 11.167631 3.408630 8.920468 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702590 5.025410 6.817176 6.259761 7.062587 34 H 7.053639 6.555541 8.283048 7.862026 8.645608 35 H 6.244823 4.653633 7.180606 5.842797 7.012828 36 H 7.699447 6.337531 8.754491 7.578672 8.706208 37 H 6.537386 5.502651 7.626071 6.756080 7.725660 38 H 6.922987 5.327134 7.787116 6.403045 7.564522 39 H 8.795965 7.039737 9.685867 8.116158 9.387696 40 H 11.140777 10.253863 12.380378 11.585382 12.589252 41 H 11.208763 9.502707 12.145383 10.583293 11.865236 42 H 9.154070 8.591986 10.284732 9.786147 10.577729 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592903 8.246370 10.320255 9.076084 10.086506 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382905 3.255847 0.000000 34 H 10.009829 2.600636 1.779359 0.000000 35 H 8.253063 3.058782 4.262314 4.741961 0.000000 36 H 9.983791 2.497216 4.715090 4.522286 1.776201 37 H 9.031916 2.474115 4.856189 4.871233 1.774238 38 H 8.735351 4.031689 2.595585 3.460929 3.485533 39 H 10.537981 4.316353 4.524812 4.583187 3.536930 40 H 13.947810 4.492464 6.144168 4.647941 6.436516 41 H 13.011046 5.802911 6.595920 6.117683 5.550419 42 H 11.855648 4.892664 3.584228 2.543386 6.828132 43 H 6.630503 5.142563 4.653871 5.377230 5.923067 44 H 11.074483 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856659 7.034494 6.728119 46 H 4.595268 5.568567 4.592324 6.086604 3.763738 47 H 2.674670 8.952493 7.678859 9.101173 8.210627 48 H 2.674656 8.044178 6.784461 8.412362 6.042118 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816761 0.000000 39 H 3.162297 4.703720 2.407472 0.000000 40 H 4.931357 6.133359 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394139 7.165904 4.506794 5.344425 4.653008 43 H 6.815865 5.598935 6.651001 8.332532 9.348822 44 H 7.244219 8.325857 3.662485 4.640542 7.107504 45 H 8.026946 6.782009 7.417711 9.289828 11.168928 46 H 5.484503 4.851542 4.468745 6.039660 9.508434 47 H 9.750020 8.557626 8.798357 10.735800 13.276509 48 H 7.809879 7.144135 6.524150 8.104377 11.935747 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473565 7.597262 0.000000 44 H 5.767382 4.166331 9.282267 0.000000 45 H 11.639427 9.143819 2.246340 10.010993 0.000000 46 H 8.494615 8.087819 4.795979 7.560150 4.296988 47 H 13.190850 11.066391 4.697617 11.212201 2.451832 48 H 10.536105 10.232482 6.345081 9.104489 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972646183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2308 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000467 -0.000002893 -0.000001957 2 9 0.000000303 -0.000002236 -0.000000701 3 9 -0.000000138 0.000001156 -0.000000191 4 8 -0.000000217 0.000001355 0.000000559 5 7 -0.000000130 -0.000000907 0.000002763 6 7 0.000000091 -0.000000201 -0.000001289 7 7 -0.000000175 0.000000263 0.000003424 8 7 -0.000000215 -0.000001185 0.000004967 9 7 -0.000000281 0.000002468 -0.000000033 10 6 -0.000000017 -0.000000014 0.000000127 11 6 0.000000097 -0.000000347 -0.000001585 12 6 0.000000092 -0.000001345 0.000001235 13 6 -0.000000042 0.000000344 -0.000000041 14 6 0.000000040 0.000001009 -0.000002637 15 6 0.000000183 -0.000000976 -0.000001509 16 6 0.000000132 -0.000000802 -0.000000412 17 6 -0.000000173 0.000001755 0.000000379 18 6 0.000000222 -0.000001016 -0.000001360 19 6 0.000000090 -0.000000573 -0.000000438 20 6 -0.000000253 0.000002079 0.000000244 21 6 0.000000015 -0.000001872 0.000003605 22 6 0.000000393 -0.000002580 -0.000001673 23 6 -0.000000117 0.000000894 -0.000000116 24 6 0.000000127 -0.000000299 -0.000001099 25 6 -0.000000213 0.000000138 0.000004666 26 6 0.000000165 -0.000001131 -0.000001183 27 6 -0.000000087 0.000001226 -0.000000690 28 6 0.000000110 -0.000000423 -0.000000846 29 6 -0.000000264 0.000001937 -0.000000455 30 6 -0.000000115 0.000001140 -0.000000545 31 6 -0.000000192 0.000001872 -0.000000257 32 1 0.000000272 -0.000001289 -0.000001986 33 1 0.000000066 -0.000001380 0.000001334 34 1 0.000000250 -0.000002355 0.000000788 35 1 -0.000000105 0.000001914 -0.000002245 36 1 -0.000000000 0.000001432 -0.000002686 37 1 0.000000140 0.000000679 -0.000003801 38 1 -0.000000253 0.000001410 0.000001651 39 1 -0.000000368 0.000002663 0.000000608 40 1 0.000000220 -0.000001480 -0.000000763 41 1 -0.000000417 0.000003202 0.000000494 42 1 0.000000188 -0.000002873 0.000003091 43 1 0.000000514 -0.000003464 -0.000001842 44 1 -0.000000452 0.000001051 0.000005600 45 1 0.000000384 -0.000002313 -0.000001468 46 1 -0.000000170 0.000001862 -0.000000608 47 1 0.000000191 -0.000001050 -0.000000990 48 1 -0.000000357 0.000003155 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005600 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000025 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 70 DE= -8.64D-12 DEPred=-5.03D-11 R= 1.72D-01 Trust test= 1.72D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00181 0.00289 0.00312 0.00483 Eigenvalues --- 0.00565 0.00994 0.01242 0.01494 0.01507 Eigenvalues --- 0.01810 0.01942 0.01957 0.02064 0.02077 Eigenvalues --- 0.02116 0.02138 0.02162 0.02173 0.02184 Eigenvalues --- 0.02208 0.02214 0.02218 0.02239 0.02252 Eigenvalues --- 0.02267 0.02275 0.02280 0.02290 0.02474 Eigenvalues --- 0.02520 0.02682 0.02937 0.03909 0.04629 Eigenvalues --- 0.04895 0.04966 0.05550 0.05610 0.05668 Eigenvalues --- 0.05767 0.05890 0.06431 0.06681 0.07120 Eigenvalues --- 0.07442 0.08191 0.08993 0.09412 0.12429 Eigenvalues --- 0.14008 0.14657 0.15114 0.15574 0.15980 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16026 Eigenvalues --- 0.16066 0.16091 0.16217 0.16722 0.16952 Eigenvalues --- 0.17843 0.18761 0.20223 0.21605 0.21983 Eigenvalues --- 0.22666 0.22802 0.23297 0.23811 0.24037 Eigenvalues --- 0.24218 0.24470 0.24839 0.24931 0.24969 Eigenvalues --- 0.25113 0.25821 0.26025 0.26581 0.27420 Eigenvalues --- 0.28459 0.29324 0.30271 0.30610 0.31450 Eigenvalues --- 0.31991 0.32998 0.34059 0.34455 0.34479 Eigenvalues --- 0.34541 0.34566 0.34796 0.35202 0.35378 Eigenvalues --- 0.35413 0.35428 0.35489 0.35525 0.35587 Eigenvalues --- 0.35645 0.35807 0.35923 0.36095 0.36542 Eigenvalues --- 0.36946 0.41246 0.41968 0.42579 0.42916 Eigenvalues --- 0.43091 0.44008 0.45427 0.45855 0.46338 Eigenvalues --- 0.46568 0.47189 0.47416 0.47667 0.47941 Eigenvalues --- 0.48954 0.49670 0.49929 0.50599 0.52206 Eigenvalues --- 0.53316 0.54377 0.56635 0.57185 0.61527 Eigenvalues --- 0.63404 0.66137 1.26741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-1.16884645D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69470 0.30530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.847629D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701405 2.561192 2 9 0 -3.564266 -1.136282 1.728152 3 9 0 -6.998731 -1.092917 -1.443919 4 8 0 -0.864810 0.296738 -1.249743 5 7 0 -2.135875 2.031928 0.742665 6 7 0 1.551018 -1.019915 0.226960 7 7 0 -1.833844 2.740135 -0.365721 8 7 0 -3.515663 3.729800 0.759737 9 7 0 8.659654 0.910976 -1.678097 10 6 0 -1.554960 -0.206885 -0.135093 11 6 0 -0.884068 -1.560080 0.255047 12 6 0 -1.434246 0.798757 1.032644 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801546 -2.504401 -0.945373 15 6 0 0.479740 -1.381711 0.865179 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507833 -0.232062 -1.769785 18 6 0 2.650979 -0.965562 1.052782 19 6 0 -5.296981 -1.122459 0.166624 20 6 0 -4.838926 -0.442360 -2.115214 21 6 0 -3.140119 2.632437 1.397417 22 6 0 2.402169 -1.304301 2.359823 23 6 0 -5.712417 -0.884549 -1.134631 24 6 0 3.947832 -0.566671 0.488036 25 6 0 -2.691157 3.746057 -0.312349 26 6 0 5.110768 -0.517932 1.271244 27 6 0 4.033799 -0.223765 -0.869034 28 6 0 6.322878 -0.138960 0.720181 29 6 0 5.241050 0.156725 -1.431918 30 6 0 6.395019 0.201329 -0.638389 31 6 0 7.643413 0.592552 -1.211573 32 1 0 -1.525326 -2.012132 1.017946 33 1 0 -0.377097 1.029832 1.187003 34 1 0 -1.850457 0.392204 1.954310 35 1 0 -0.146620 -2.086735 -1.711477 36 1 0 -1.792536 -2.664971 -1.377568 37 1 0 -0.401302 -3.472346 -0.632988 38 1 0 -1.066613 1.250596 -1.305565 39 1 0 -2.801701 0.105719 -2.519914 40 1 0 -5.984015 -1.469520 0.929104 41 1 0 -5.197466 -0.269611 -3.123642 42 1 0 -3.552795 2.246317 2.319162 43 1 0 3.084786 -1.344077 3.196597 44 1 0 -2.712559 4.514145 -1.073370 45 1 0 5.075971 -0.779094 2.323661 46 1 0 3.135638 -0.260123 -1.475008 47 1 0 7.215960 -0.105139 1.334870 48 1 0 5.296501 0.420171 -2.482822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057344 3.612345 6.180063 2.931924 0.000000 6 N 2.560017 5.332283 8.711795 3.122571 4.813821 7 N 5.913849 4.733420 6.521568 2.773213 1.349556 8 N 7.137540 4.961747 6.344010 4.780265 2.187893 9 N 9.346056 12.853716 15.787826 9.553858 11.120255 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655264 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917915 4.080699 6.375417 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656420 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939233 3.806905 6.069624 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124982 5.859988 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635048 11.128191 5.189111 6.620351 25 C 7.055351 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709037 12.423473 6.536559 7.700326 27 C 4.972832 8.081376 11.081635 4.940874 6.763919 28 C 6.072932 9.988307 13.529917 7.465474 8.732913 29 C 6.289789 9.444125 12.303414 6.110182 7.916074 30 C 6.761423 10.323617 13.480226 7.286150 8.833717 31 C 8.185746 11.715072 14.740664 8.513450 10.075978 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258807 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344941 3.353590 2.058698 35 H 4.382835 4.941125 6.928974 2.531786 5.190697 36 H 4.786438 3.888627 5.438771 3.106241 5.164700 37 H 3.829617 4.586559 7.060125 3.847236 5.932807 38 H 5.193120 4.597706 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754382 5.442311 42 H 5.844875 3.433861 6.098011 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169402 6.683898 44 H 7.989792 6.364059 7.067370 4.607798 3.129209 45 H 4.428955 8.668097 12.652730 7.015662 7.900134 46 H 4.904739 7.477740 10.168577 4.045297 6.161203 47 H 6.771441 10.836568 14.517397 8.493561 9.611170 48 H 7.113937 9.933179 12.431472 6.284703 8.260856 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608567 10.732272 12.732915 0.000000 10 C 3.230974 2.969157 4.488047 10.390804 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587268 2.425706 3.605244 10.452154 1.545800 13 C 4.669461 3.409326 4.386218 11.829852 1.533406 14 C 3.018712 5.376503 7.009927 10.085435 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296008 4.660025 12.929086 2.574573 17 C 5.495423 3.688846 4.700520 12.221402 2.546873 18 C 1.376535 5.988153 7.756273 6.861725 4.435827 19 C 6.849032 5.215010 5.202815 14.224117 3.864199 20 C 6.830134 4.713758 5.236724 13.573292 3.841973 21 C 6.059406 2.196954 1.323584 12.314903 3.594866 22 C 2.313965 6.459865 7.932413 7.769709 4.804976 23 C 7.391194 5.364036 5.450374 14.493989 4.329291 24 C 2.453224 6.715031 8.616103 5.392294 5.549635 25 C 6.403232 1.322767 1.352569 11.778958 4.116809 26 C 3.743573 7.843615 9.629131 4.830630 6.819565 27 C 2.828296 6.592971 8.676286 4.831228 5.636770 28 C 4.877500 8.717827 10.571933 3.509220 7.924421 29 C 4.213395 7.606899 9.708256 3.509466 6.928183 30 C 5.069972 8.615920 10.612562 2.590977 7.976347 31 C 6.464264 9.754280 11.758119 1.162663 9.295589 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973343 2.730971 4.162088 9.480812 2.159808 34 H 4.067904 3.300848 3.916562 11.132202 2.193589 35 H 2.788839 5.287387 7.161663 9.302573 2.828823 36 H 4.057101 5.499156 6.959190 11.051063 2.764484 37 H 3.250459 6.381107 7.969306 10.119619 3.498866 38 H 3.788910 1.921113 4.050897 9.739322 1.932030 39 H 5.268637 3.537999 4.939616 11.520406 2.709143 40 H 7.581020 6.051585 5.757983 15.063243 4.726869 41 H 7.571758 5.289484 5.822746 13.982244 4.712028 42 H 6.410498 3.226026 2.152651 12.919177 4.004112 43 H 3.358015 7.318731 8.674585 7.741257 5.824139 44 H 7.105966 2.102384 2.149524 11.944695 4.950608 45 H 4.108460 8.207515 9.828130 5.631447 7.095219 46 H 2.446426 5.909977 8.071764 5.650440 4.878516 47 H 5.844301 9.637767 11.410752 3.492092 8.893828 48 H 4.842047 7.791417 9.956006 3.492745 7.269632 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400203 2.450311 4.832725 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571907 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938461 5.579225 7.045048 5.325979 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680405 8.326427 6.619283 4.728364 27 C 5.218688 5.878898 7.078305 5.346746 4.120639 28 C 7.360435 7.819842 9.434186 7.689396 5.975594 29 C 6.581059 7.144638 8.348160 6.620520 5.505770 30 C 7.542274 8.027868 9.448885 7.694528 6.305336 31 C 8.916430 9.353230 10.749405 8.998851 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084899 3.426300 5.607372 6.464667 41 H 5.629054 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615870 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821969 8.582135 6.943232 4.859594 46 H 4.565196 5.319153 6.248878 4.562753 3.713250 47 H 8.300200 8.702553 10.410475 8.673891 6.872184 48 H 7.043916 7.602946 8.608990 6.935637 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826506 4.501794 4.967786 22 C 6.654404 7.289134 1.372955 8.007502 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797221 1.469654 9.267080 9.165123 25 C 4.877421 4.314685 7.252679 5.542759 5.040444 26 C 9.117277 9.143843 2.509713 10.483648 10.510481 27 C 8.133871 7.595237 2.481094 9.430996 8.962476 28 C 10.316540 10.141572 3.778457 11.674538 11.520303 29 C 9.454916 8.764032 3.760549 10.735071 10.120855 30 C 10.473371 9.976691 4.270777 11.794207 11.348870 31 C 11.819966 11.195618 5.699072 13.126099 12.557722 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787401 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566265 4.988457 36 H 3.346992 3.002520 5.342229 4.128560 3.842475 37 H 4.527348 4.630581 4.294439 5.488992 5.574075 38 H 4.015311 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781618 7.099767 4.361680 5.342921 43 H 7.572969 8.328514 2.219775 8.915372 9.581943 44 H 5.763277 4.862503 7.957088 6.323616 5.493070 45 H 9.229256 9.525609 2.744174 10.600417 10.868402 46 H 7.384635 6.650067 2.668756 8.634098 8.002296 47 H 11.240558 11.164888 4.653918 12.608467 12.543407 48 H 9.804352 8.857208 4.628125 11.028198 10.178702 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829451 2.537077 9.800740 0.000000 25 C 2.089262 7.654318 5.589873 7.957161 0.000000 26 C 8.832773 3.023225 11.093421 1.402930 9.031024 27 C 8.047346 3.775618 9.772200 1.402359 7.829075 28 C 9.883704 4.406632 12.200187 2.424391 9.869767 29 C 9.185765 4.956929 11.006865 2.425270 8.778191 30 C 10.048564 5.215271 12.166158 2.801318 9.758586 31 C 11.280625 6.619936 13.437483 4.229632 10.842349 32 H 4.931893 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814184 6.125397 4.662873 3.870505 34 H 2.644239 4.596455 5.107484 6.057190 4.134350 35 H 6.395063 4.866622 5.723294 4.890091 6.515650 36 H 6.130175 5.780576 4.312121 6.390240 6.560754 37 H 6.992284 4.638618 5.929274 5.349262 7.579683 38 H 3.676278 5.656413 5.115815 5.627088 3.138941 39 H 4.673789 7.271881 3.372226 7.419978 4.258828 40 H 5.013293 8.508955 2.162165 9.982548 6.291769 41 H 5.752784 9.428330 2.144642 9.837120 5.505501 42 H 1.081205 6.933263 5.137604 8.217380 3.149046 43 H 7.602575 1.080620 9.816388 2.947119 8.460714 44 H 3.135031 8.473580 6.176472 8.521354 1.081467 45 H 8.944305 2.725136 11.329617 2.165027 9.367701 46 H 7.483505 4.041560 8.876590 2.146432 7.166087 47 H 10.711984 5.065679 13.185176 3.407462 10.756208 48 H 9.546043 5.899337 11.167641 3.408630 8.920491 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515957 8.388964 33 H 5.702572 5.025414 6.817160 6.259763 7.062579 34 H 7.053622 6.555543 8.283032 7.862026 8.645600 35 H 6.244830 4.653630 7.180613 5.842795 7.012831 36 H 7.699454 6.337529 8.754498 7.578671 8.706211 37 H 6.537398 5.502646 7.626082 6.756077 7.725665 38 H 6.922981 5.327147 7.787111 6.403056 7.564525 39 H 8.795965 7.039746 9.685868 8.116168 9.387702 40 H 11.140771 10.253867 12.380374 11.585386 12.589251 41 H 11.208763 9.502716 12.145385 10.583303 11.865242 42 H 9.154045 8.591991 10.284708 9.786149 10.577717 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592886 8.246386 10.320239 9.076098 10.086504 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382897 3.255849 0.000000 34 H 10.009821 2.600638 1.779359 0.000000 35 H 8.253066 3.058782 4.262311 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522288 1.776201 37 H 9.031921 2.474114 4.856188 4.871233 1.774238 38 H 8.735354 4.031689 2.595586 3.460930 3.485531 39 H 10.537987 4.316351 4.524812 4.583189 3.536931 40 H 13.947811 4.492463 6.144168 4.647942 6.436521 41 H 13.011053 5.802908 6.595921 6.117684 5.550422 42 H 11.855636 4.892666 3.584226 2.543385 6.828134 43 H 6.630503 5.142562 4.653874 5.377227 5.923066 44 H 11.074482 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841227 5.856633 7.034469 6.728129 46 H 4.595268 5.568567 4.592341 6.086616 3.763728 47 H 2.674670 8.952494 7.678837 9.101152 8.210636 48 H 2.674656 8.044178 6.784469 8.412368 6.042113 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931362 6.133362 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344432 4.653013 43 H 6.815864 5.598933 6.651007 8.332534 9.348818 44 H 7.244217 8.325856 3.662486 4.640544 7.107501 45 H 8.026955 6.782027 7.417699 9.289824 11.168919 46 H 5.484495 4.851527 4.468769 6.039675 9.508442 47 H 9.750029 8.557641 8.798348 10.735798 13.276502 48 H 7.809875 7.144126 6.524167 8.104390 11.935754 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473566 7.597256 0.000000 44 H 5.767382 4.166331 9.282273 0.000000 45 H 11.639424 9.143781 2.246339 10.010964 0.000000 46 H 8.494628 8.087837 4.795980 7.560182 4.296988 47 H 13.190850 11.066358 4.697616 11.212176 2.451832 48 H 10.536119 10.232493 6.345081 9.104516 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971996514 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2458 876. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2423 761. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000459 -0.000002900 -0.000001895 2 9 0.000000331 -0.000002228 -0.000000694 3 9 -0.000000083 0.000001171 -0.000000180 4 8 -0.000000146 0.000001328 0.000000561 5 7 0.000000003 -0.000001166 0.000002771 6 7 0.000000134 -0.000000156 -0.000001282 7 7 -0.000000182 0.000000340 0.000003390 8 7 -0.000000061 -0.000001182 0.000004758 9 7 -0.000000261 0.000002476 -0.000000047 10 6 0.000000020 0.000000078 0.000000036 11 6 0.000000150 -0.000000395 -0.000001560 12 6 0.000000106 -0.000001336 0.000001189 13 6 0.000000009 0.000000319 0.000000071 14 6 0.000000037 0.000001008 -0.000002651 15 6 0.000000220 -0.000000974 -0.000001521 16 6 0.000000036 -0.000000832 -0.000000341 17 6 -0.000000300 0.000001782 0.000000213 18 6 0.000000174 -0.000001083 -0.000001363 19 6 0.000000100 -0.000000554 -0.000000481 20 6 -0.000000284 0.000002060 0.000000279 21 6 -0.000000099 -0.000001637 0.000003482 22 6 0.000000390 -0.000002519 -0.000001730 23 6 -0.000000104 0.000000884 -0.000000131 24 6 0.000000080 -0.000000323 -0.000001061 25 6 -0.000000434 0.000000222 0.000004872 26 6 0.000000233 -0.000001129 -0.000001166 27 6 -0.000000104 0.000001251 -0.000000717 28 6 0.000000128 -0.000000409 -0.000000977 29 6 -0.000000146 0.000001979 -0.000000402 30 6 -0.000000065 0.000001139 -0.000000539 31 6 -0.000000346 0.000001828 -0.000000180 32 1 0.000000253 -0.000001278 -0.000001969 33 1 0.000000117 -0.000001409 0.000001332 34 1 0.000000219 -0.000002387 0.000000822 35 1 -0.000000098 0.000001922 -0.000002252 36 1 -0.000000023 0.000001433 -0.000002691 37 1 0.000000138 0.000000677 -0.000003793 38 1 -0.000000291 0.000001396 0.000001725 39 1 -0.000000341 0.000002677 0.000000608 40 1 0.000000226 -0.000001478 -0.000000761 41 1 -0.000000401 0.000003197 0.000000511 42 1 0.000000170 -0.000002931 0.000003163 43 1 0.000000514 -0.000003463 -0.000001841 44 1 -0.000000433 0.000000985 0.000005646 45 1 0.000000362 -0.000002351 -0.000001474 46 1 -0.000000196 0.000001882 -0.000000613 47 1 0.000000169 -0.000001084 -0.000000995 48 1 -0.000000382 0.000003172 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000028 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 71 DE= 2.73D-12 DEPred=-5.85D-12 R=-4.67D-01 Trust test=-4.67D-01 RLast= 4.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00185 0.00281 0.00310 0.00478 Eigenvalues --- 0.00554 0.00992 0.01234 0.01496 0.01500 Eigenvalues --- 0.01810 0.01927 0.01951 0.02064 0.02078 Eigenvalues --- 0.02116 0.02138 0.02161 0.02173 0.02184 Eigenvalues --- 0.02205 0.02214 0.02217 0.02239 0.02251 Eigenvalues --- 0.02267 0.02276 0.02281 0.02291 0.02474 Eigenvalues --- 0.02520 0.02688 0.02931 0.03915 0.04696 Eigenvalues --- 0.04874 0.04952 0.05540 0.05610 0.05669 Eigenvalues --- 0.05712 0.05885 0.06436 0.06680 0.07101 Eigenvalues --- 0.07434 0.08195 0.08996 0.09420 0.12387 Eigenvalues --- 0.13999 0.14704 0.15082 0.15577 0.15981 Eigenvalues --- 0.15993 0.16000 0.16005 0.16012 0.16026 Eigenvalues --- 0.16061 0.16091 0.16218 0.16749 0.16947 Eigenvalues --- 0.17804 0.18653 0.20208 0.21568 0.21991 Eigenvalues --- 0.22644 0.22816 0.23310 0.23808 0.24025 Eigenvalues --- 0.24240 0.24476 0.24828 0.24928 0.24970 Eigenvalues --- 0.25103 0.25807 0.26005 0.26598 0.27384 Eigenvalues --- 0.28465 0.29323 0.29966 0.30596 0.31406 Eigenvalues --- 0.32001 0.32998 0.34070 0.34455 0.34482 Eigenvalues --- 0.34541 0.34576 0.34795 0.35191 0.35352 Eigenvalues --- 0.35413 0.35425 0.35482 0.35528 0.35583 Eigenvalues --- 0.35637 0.35799 0.35933 0.36082 0.36570 Eigenvalues --- 0.36895 0.41234 0.41945 0.42528 0.42907 Eigenvalues --- 0.43097 0.43966 0.45354 0.45847 0.46355 Eigenvalues --- 0.46602 0.47186 0.47445 0.47676 0.47942 Eigenvalues --- 0.48925 0.49593 0.50044 0.50699 0.52235 Eigenvalues --- 0.53272 0.54432 0.56623 0.57207 0.61586 Eigenvalues --- 0.63418 0.66162 1.26795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-1.06531580D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.55091 0.44909 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000925 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 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-3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000009 0.000004 NO Predicted change in Energy=-2.853985D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701388 2.561198 2 9 0 -3.564268 -1.136287 1.728150 3 9 0 -6.998726 -1.092924 -1.443929 4 8 0 -0.864809 0.296744 -1.249736 5 7 0 -2.135883 2.031929 0.742669 6 7 0 1.551020 -1.019912 0.226962 7 7 0 -1.833848 2.740139 -0.365714 8 7 0 -3.515677 3.729795 0.759735 9 7 0 8.659658 0.910957 -1.678107 10 6 0 -1.554960 -0.206882 -0.135089 11 6 0 -0.884066 -1.560076 0.255051 12 6 0 -1.434252 0.798759 1.032649 13 6 0 -3.029954 -0.450573 -0.476176 14 6 0 -0.801543 -2.504397 -0.945369 15 6 0 0.479742 -1.381704 0.865182 16 6 0 -3.962326 -0.899067 0.459801 17 6 0 -3.507829 -0.232060 -1.769785 18 6 0 2.650981 -0.965556 1.052784 19 6 0 -5.296980 -1.122465 0.166617 20 6 0 -4.838921 -0.442360 -2.115218 21 6 0 -3.140133 2.632433 1.397416 22 6 0 2.402170 -1.304286 2.359827 23 6 0 -5.712414 -0.884554 -1.134638 24 6 0 3.947835 -0.566670 0.488035 25 6 0 -2.691165 3.746058 -0.312345 26 6 0 5.110773 -0.517941 1.271240 27 6 0 4.033799 -0.223760 -0.869033 28 6 0 6.322884 -0.138974 0.720175 29 6 0 5.241050 0.156725 -1.431920 30 6 0 6.395022 0.201320 -0.638395 31 6 0 7.643417 0.592537 -1.211580 32 1 0 -1.525323 -2.012128 1.017951 33 1 0 -0.377104 1.029837 1.187011 34 1 0 -1.850464 0.392205 1.954313 35 1 0 -0.146618 -2.086730 -1.711473 36 1 0 -1.792532 -2.664969 -1.377563 37 1 0 -0.401296 -3.472341 -0.632983 38 1 0 -1.066612 1.250602 -1.305557 39 1 0 -2.801697 0.105725 -2.519912 40 1 0 -5.984014 -1.469530 0.929096 41 1 0 -5.197459 -0.269610 -3.123646 42 1 0 -3.552813 2.246310 2.319158 43 1 0 3.084787 -1.344056 3.196601 44 1 0 -2.712565 4.514147 -1.073365 45 1 0 5.075978 -0.779108 2.323656 46 1 0 3.135636 -0.260111 -1.475005 47 1 0 7.215968 -0.105161 1.334861 48 1 0 5.296500 0.420176 -2.482823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596237 4.267137 6.292363 0.000000 5 N 5.057338 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332286 8.711795 3.122571 4.813828 7 N 5.913841 4.733423 6.521571 2.773213 1.349556 8 N 7.137535 4.961748 6.344005 4.780264 2.187893 9 N 9.346055 12.853722 15.787824 9.553859 11.120272 10 C 3.849580 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655258 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906503 14 C 3.917918 4.080695 6.375413 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968282 4.388140 5.656425 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133873 4.647154 21 C 5.939229 3.806905 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124977 5.859987 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635053 11.128191 5.189110 6.620360 25 C 7.055344 5.363135 6.576573 4.013981 2.087973 26 C 4.698444 8.709044 12.423475 6.536560 7.700341 27 C 4.972832 8.081379 11.081632 4.940872 6.763925 28 C 6.072932 9.988314 13.529918 7.465476 8.732930 29 C 6.289788 9.444128 12.303410 6.110181 7.916083 30 C 6.761423 10.323623 13.480225 7.286151 8.833731 31 C 8.185746 11.715077 14.740662 8.513451 10.075993 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258798 3.891393 7.434639 2.590950 2.072422 34 H 3.393691 2.307500 6.344940 3.353590 2.058699 35 H 4.382838 4.941121 6.928969 2.531787 5.190697 36 H 4.786440 3.888620 5.438767 3.106245 5.164700 37 H 3.829623 4.586555 7.060123 3.847237 5.932807 38 H 5.193112 4.597706 6.379753 0.976568 2.439066 39 H 6.457738 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837233 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844873 3.433858 6.098002 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169396 6.683895 44 H 7.989784 6.364062 7.067372 4.607797 3.129209 45 H 4.428955 8.668105 12.652733 7.015664 7.900151 46 H 4.904738 7.477740 10.168572 4.045293 6.161204 47 H 6.771441 10.836576 14.517399 8.493563 9.611189 48 H 7.113937 9.933181 12.431467 6.284701 8.260864 6 7 8 9 10 6 N 0.000000 7 N 5.093779 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608567 10.732286 12.732938 0.000000 10 C 3.230977 2.969158 4.488045 10.390808 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587275 2.425707 3.605244 10.452167 1.545800 13 C 4.669462 3.409328 4.386215 11.829854 1.533406 14 C 3.018709 5.376505 7.009925 10.085429 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519583 4.296011 4.660024 12.929088 2.574573 17 C 5.495422 3.688847 4.700514 12.221401 2.546873 18 C 1.376535 5.988155 7.756279 6.861725 4.435827 19 C 6.849033 5.215013 5.202813 14.224119 3.864199 20 C 6.830133 4.713759 5.236718 13.573289 3.841973 21 C 6.059414 2.196954 1.323584 12.314925 3.594865 22 C 2.313965 6.459861 7.932413 7.769708 4.804974 23 C 7.391193 5.364039 5.450369 14.493987 4.329291 24 C 2.453224 6.715038 8.616115 5.392294 5.549638 25 C 6.403238 1.322767 1.352569 11.778977 4.116809 26 C 3.743573 7.843626 9.629151 4.830630 6.819569 27 C 2.828296 6.592974 8.676294 4.831227 5.636771 28 C 4.877499 8.717840 10.571955 3.509220 7.924425 29 C 4.213395 7.606906 9.708268 3.509466 6.928184 30 C 5.069972 8.615931 10.612581 2.590977 7.976350 31 C 6.464263 9.754293 11.758140 1.162663 9.295592 32 H 3.327768 4.959210 6.082587 10.933755 2.142264 33 H 2.973353 2.730970 4.162089 9.480828 2.159808 34 H 4.067912 3.300848 3.916562 11.132217 2.193589 35 H 2.788836 5.287388 7.161662 9.302567 2.828823 36 H 4.057099 5.499158 6.959187 11.051057 2.764485 37 H 3.250454 6.381109 7.969304 10.119609 3.498866 38 H 3.788911 1.921114 4.050896 9.739327 1.932030 39 H 5.268636 3.537999 4.939609 11.520404 2.709143 40 H 7.581021 6.051588 5.757981 15.063245 4.726869 41 H 7.571757 5.289485 5.822739 13.982240 4.712028 42 H 6.410507 3.226026 2.152651 12.919201 4.004110 43 H 3.358015 7.318723 8.674584 7.741257 5.824137 44 H 7.105971 2.102384 2.149524 11.944712 4.950608 45 H 4.108460 8.207528 9.828153 5.631447 7.095224 46 H 2.446426 5.909975 8.071765 5.650440 4.878514 47 H 5.844300 9.637783 11.410778 3.492092 8.893834 48 H 4.842047 7.791422 9.956015 3.492745 7.269633 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571907 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579234 7.045049 5.325976 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680417 8.326430 6.619278 4.728364 27 C 5.218687 5.878904 7.078304 5.346743 4.120638 28 C 7.360435 7.819855 9.434189 7.689390 5.975593 29 C 6.581058 7.144646 8.348160 6.620517 5.505770 30 C 7.542273 8.027880 9.448887 7.694523 6.305335 31 C 8.916429 9.353243 10.749407 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230684 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645893 4.943597 40 H 5.145095 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919241 6.387161 5.615873 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821983 8.582140 6.943227 4.859594 46 H 4.565195 5.319155 6.248875 4.562753 3.713250 47 H 8.300200 8.702569 10.410479 8.673884 6.872183 48 H 7.043916 7.602953 8.608988 6.935634 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286220 6.826514 4.501790 4.967779 22 C 6.654405 7.289133 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797220 1.469654 9.267082 9.165121 25 C 4.877422 4.314683 7.252682 5.542760 5.040442 26 C 9.117282 9.143843 2.509713 10.483652 10.510482 27 C 8.133871 7.595234 2.481094 9.430995 8.962473 28 C 10.316544 10.141572 3.778457 11.674541 11.520303 29 C 9.454917 8.764029 3.760549 10.735070 10.120851 30 C 10.473373 9.976689 4.270776 11.794209 11.348868 31 C 11.819969 11.195617 5.699072 13.126101 12.557720 32 H 2.736681 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628899 5.466149 5.742813 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548033 3.839393 4.089585 5.566260 4.988453 36 H 3.346987 3.002521 5.342228 4.128554 3.842474 37 H 4.527345 4.630582 4.294436 5.488988 5.574075 38 H 4.015311 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676724 4.781610 7.099778 4.361673 5.342912 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862502 7.957090 6.323618 5.493069 45 H 9.229262 9.525611 2.744174 10.600422 10.868405 46 H 7.384633 6.650061 2.668756 8.634094 8.002290 47 H 11.240564 11.164890 4.653918 12.608472 12.543408 48 H 9.804351 8.857203 4.628125 11.028195 10.178697 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829464 2.537077 9.800740 0.000000 25 C 2.089262 7.654315 5.589873 7.957169 0.000000 26 C 8.832793 3.023225 11.093423 1.402930 9.031039 27 C 8.047355 3.775617 9.772198 1.402359 7.829080 28 C 9.883726 4.406633 12.200189 2.424391 9.869785 29 C 9.185777 4.956929 11.006862 2.425270 8.778200 30 C 10.048583 5.215271 12.166157 2.801317 9.758600 31 C 11.280646 6.619936 13.437482 4.229631 10.842366 32 H 4.931891 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814182 6.125396 4.662885 3.870505 34 H 2.644239 4.596457 5.107483 6.057201 4.134350 35 H 6.395062 4.866623 5.723290 4.890088 6.515650 36 H 6.130172 5.780576 4.312118 6.390237 6.560754 37 H 6.992282 4.638620 5.929272 5.349257 7.579683 38 H 3.676277 5.656407 5.115817 5.627088 3.138940 39 H 4.673783 7.271878 3.372226 7.419976 4.258825 40 H 5.013291 8.508959 2.162165 9.982550 6.291771 41 H 5.752777 9.428329 2.144642 9.837118 5.505499 42 H 1.081205 6.933268 5.137595 8.217395 3.149046 43 H 7.602576 1.080620 9.816390 2.947119 8.460708 44 H 3.135031 8.473576 6.176473 8.521361 1.081467 45 H 8.944328 2.725136 11.329621 2.165027 9.367718 46 H 7.483507 4.041560 8.876585 2.146432 7.166085 47 H 10.712010 5.065680 13.185178 3.407462 10.756229 48 H 9.546052 5.899337 11.167637 3.408630 8.920497 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388963 33 H 5.702587 5.025424 6.817176 6.259775 7.062594 34 H 7.053636 6.555551 8.283047 7.862036 8.645613 35 H 6.244825 4.653628 7.180608 5.842792 7.012826 36 H 7.699449 6.337527 8.754493 7.578668 8.706207 37 H 6.537389 5.502642 7.626072 6.756072 7.725656 38 H 6.922985 5.327146 7.787115 6.403057 7.564528 39 H 8.795964 7.039742 9.685867 8.116164 9.387699 40 H 11.140776 10.253867 12.380378 11.585386 12.589254 41 H 11.208762 9.502711 12.145383 10.583298 11.865238 42 H 9.154067 8.592001 10.284732 9.786163 10.577738 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592899 8.246389 10.320255 9.076105 10.086517 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382912 3.255847 0.000000 34 H 10.009835 2.600636 1.779359 0.000000 35 H 8.253061 3.058782 4.262315 4.741962 0.000000 36 H 9.983789 2.497216 4.715090 4.522286 1.776201 37 H 9.031911 2.474114 4.856189 4.871233 1.774238 38 H 8.735358 4.031689 2.595584 3.460929 3.485533 39 H 10.537985 4.316354 4.524812 4.583188 3.536931 40 H 13.947813 4.492464 6.144168 4.647941 6.436515 41 H 13.011049 5.802911 6.595920 6.117683 5.550419 42 H 11.855659 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142563 4.653870 5.377228 5.923068 44 H 11.074497 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841227 5.856649 7.034486 6.728124 46 H 4.595268 5.568567 4.592345 6.086619 3.763728 47 H 2.674669 8.952493 7.678855 9.101170 8.210630 48 H 2.674656 8.044178 6.784479 8.412376 6.042110 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162297 4.703720 2.407472 0.000000 40 H 4.931355 6.133358 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344425 4.653007 43 H 6.815866 5.598936 6.650999 8.332532 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107504 45 H 8.026950 6.782017 7.417703 9.289825 11.168926 46 H 5.484495 4.851527 4.468764 6.039669 9.508439 47 H 9.750023 8.557630 8.798354 10.735798 13.276508 48 H 7.809872 7.144122 6.524167 8.104385 11.935752 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473565 7.597261 0.000000 44 H 5.767381 4.166331 9.282265 0.000000 45 H 11.639425 9.143807 2.246339 10.010979 0.000000 46 H 8.494621 8.087841 4.795980 7.560179 4.296988 47 H 13.190849 11.066386 4.697616 11.212195 2.451832 48 H 10.536112 10.232504 6.345081 9.104521 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971220155 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1896. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2394 718. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002902 -0.000001943 2 9 0.000000298 -0.000002227 -0.000000713 3 9 -0.000000141 0.000001161 -0.000000192 4 8 -0.000000195 0.000001353 0.000000551 5 7 -0.000000027 -0.000001019 0.000002731 6 7 0.000000093 -0.000000167 -0.000001241 7 7 -0.000000259 0.000000253 0.000003476 8 7 -0.000000114 -0.000001102 0.000004816 9 7 -0.000000316 0.000002469 -0.000000013 10 6 -0.000000004 0.000000002 0.000000103 11 6 0.000000117 -0.000000349 -0.000001546 12 6 0.000000075 -0.000001286 0.000001223 13 6 -0.000000055 0.000000321 0.000000001 14 6 0.000000035 0.000000999 -0.000002637 15 6 0.000000220 -0.000000974 -0.000001549 16 6 0.000000122 -0.000000812 -0.000000380 17 6 -0.000000220 0.000001757 0.000000331 18 6 0.000000196 -0.000001036 -0.000001354 19 6 0.000000097 -0.000000557 -0.000000458 20 6 -0.000000269 0.000002067 0.000000259 21 6 0.000000030 -0.000001834 0.000003532 22 6 0.000000417 -0.000002569 -0.000001720 23 6 -0.000000080 0.000000902 -0.000000123 24 6 0.000000095 -0.000000324 -0.000001064 25 6 -0.000000322 0.000000170 0.000004760 26 6 0.000000189 -0.000001135 -0.000001186 27 6 -0.000000112 0.000001235 -0.000000691 28 6 0.000000094 -0.000000430 -0.000000876 29 6 -0.000000239 0.000001956 -0.000000439 30 6 -0.000000131 0.000001126 -0.000000507 31 6 -0.000000115 0.000001893 -0.000000302 32 1 0.000000269 -0.000001287 -0.000001984 33 1 0.000000085 -0.000001395 0.000001333 34 1 0.000000239 -0.000002369 0.000000803 35 1 -0.000000093 0.000001925 -0.000002258 36 1 -0.000000016 0.000001431 -0.000002692 37 1 0.000000142 0.000000674 -0.000003802 38 1 -0.000000259 0.000001402 0.000001663 39 1 -0.000000349 0.000002663 0.000000604 40 1 0.000000219 -0.000001475 -0.000000755 41 1 -0.000000408 0.000003197 0.000000503 42 1 0.000000160 -0.000002903 0.000003169 43 1 0.000000518 -0.000003466 -0.000001847 44 1 -0.000000449 0.000001018 0.000005625 45 1 0.000000368 -0.000002325 -0.000001465 46 1 -0.000000184 0.000001859 -0.000000616 47 1 0.000000188 -0.000001051 -0.000000989 48 1 -0.000000362 0.000003161 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 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 0.000000016 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 22 23 24 25 26 27 28 29 30 31 32 33 34 72 DE= -2.14D-11 DEPred=-2.85D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00184 0.00288 0.00312 0.00483 Eigenvalues --- 0.00565 0.00995 0.01239 0.01497 0.01507 Eigenvalues --- 0.01810 0.01938 0.01958 0.02063 0.02078 Eigenvalues --- 0.02116 0.02138 0.02162 0.02173 0.02184 Eigenvalues --- 0.02209 0.02214 0.02218 0.02239 0.02252 Eigenvalues --- 0.02268 0.02276 0.02284 0.02291 0.02473 Eigenvalues --- 0.02520 0.02695 0.02931 0.03916 0.04647 Eigenvalues --- 0.04888 0.04959 0.05546 0.05610 0.05668 Eigenvalues --- 0.05749 0.05888 0.06454 0.06684 0.07107 Eigenvalues --- 0.07443 0.08201 0.08998 0.09416 0.12406 Eigenvalues --- 0.13985 0.14699 0.15087 0.15566 0.15980 Eigenvalues --- 0.15994 0.16001 0.16005 0.16012 0.16027 Eigenvalues --- 0.16064 0.16092 0.16218 0.16741 0.16967 Eigenvalues --- 0.17842 0.18691 0.20240 0.21577 0.21985 Eigenvalues --- 0.22654 0.22806 0.23309 0.23827 0.24035 Eigenvalues --- 0.24222 0.24475 0.24839 0.24932 0.24969 Eigenvalues --- 0.25113 0.25819 0.26014 0.26596 0.27411 Eigenvalues --- 0.28465 0.29330 0.30026 0.30621 0.31481 Eigenvalues --- 0.31991 0.33000 0.34070 0.34454 0.34478 Eigenvalues --- 0.34541 0.34570 0.34795 0.35199 0.35380 Eigenvalues --- 0.35414 0.35429 0.35487 0.35526 0.35587 Eigenvalues --- 0.35642 0.35806 0.35931 0.36089 0.36550 Eigenvalues --- 0.36910 0.41254 0.41963 0.42559 0.42914 Eigenvalues --- 0.43101 0.43989 0.45405 0.45848 0.46342 Eigenvalues --- 0.46571 0.47187 0.47423 0.47672 0.47938 Eigenvalues --- 0.48928 0.49584 0.50016 0.50665 0.52207 Eigenvalues --- 0.53284 0.54400 0.56637 0.57207 0.61557 Eigenvalues --- 0.63398 0.66174 1.26780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-6.05188338D-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: 0.67218 0.32782 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 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0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 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0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 -0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91790 0.00000 0.00000 0.00001 0.00001 1.91791 D64 -1.25100 0.00000 0.00000 0.00001 0.00001 -1.25099 D65 -2.18514 -0.00000 0.00000 0.00001 0.00001 -2.18513 D66 0.92915 0.00000 0.00000 0.00001 0.00001 0.92917 D67 -0.12001 0.00000 0.00000 0.00001 0.00001 -0.12000 D68 2.99428 0.00000 0.00000 0.00001 0.00001 2.99429 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 -0.00000 0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11889 -0.00000 -0.00000 -0.00000 -0.00001 -3.11890 D90 0.02295 -0.00000 -0.00000 -0.00000 -0.00000 0.02294 D91 0.02155 -0.00000 -0.00000 -0.00000 -0.00000 0.02155 D92 -3.11979 -0.00000 -0.00000 -0.00000 -0.00000 -3.11980 D93 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 -0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000013 0.000004 NO Predicted change in Energy=-2.135549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701412 2.561192 2 9 0 -3.564265 -1.136277 1.728155 3 9 0 -6.998733 -1.092914 -1.443913 4 8 0 -0.864810 0.296733 -1.249746 5 7 0 -2.135870 2.031928 0.742660 6 7 0 1.551017 -1.019916 0.226961 7 7 0 -1.833840 2.740132 -0.365728 8 7 0 -3.515656 3.729802 0.759730 9 7 0 8.659650 0.910990 -1.678092 10 6 0 -1.554959 -0.206887 -0.135095 11 6 0 -0.884069 -1.560083 0.255047 12 6 0 -1.434243 0.798756 1.032641 13 6 0 -3.029955 -0.450575 -0.476175 14 6 0 -0.801548 -2.504405 -0.945372 15 6 0 0.479739 -1.381715 0.865179 16 6 0 -3.962326 -0.899060 0.459806 17 6 0 -3.507834 -0.232065 -1.769784 18 6 0 2.650978 -0.965565 1.052782 19 6 0 -5.296981 -1.122455 0.166628 20 6 0 -4.838927 -0.442362 -2.115212 21 6 0 -3.140112 2.632440 1.397412 22 6 0 2.402168 -1.304307 2.359823 23 6 0 -5.712419 -0.884548 -1.134627 24 6 0 3.947831 -0.566671 0.488037 25 6 0 -2.691151 3.746056 -0.312356 26 6 0 5.110768 -0.517941 1.271243 27 6 0 4.033795 -0.223754 -0.869030 28 6 0 6.322878 -0.138966 0.720181 29 6 0 5.241045 0.156740 -1.431913 30 6 0 6.395016 0.201335 -0.638387 31 6 0 7.643409 0.592562 -1.211569 32 1 0 -1.525327 -2.012133 1.017947 33 1 0 -0.377093 1.029830 1.186998 34 1 0 -1.850453 0.392206 1.954308 35 1 0 -0.146621 -2.086741 -1.711476 36 1 0 -1.792538 -2.664975 -1.377566 37 1 0 -0.401305 -3.472351 -0.632985 38 1 0 -1.066611 1.250591 -1.305569 39 1 0 -2.801703 0.105714 -2.519915 40 1 0 -5.984015 -1.469513 0.929110 41 1 0 -5.197468 -0.269614 -3.123640 42 1 0 -3.552788 2.246322 2.319158 43 1 0 3.084786 -1.344084 3.196596 44 1 0 -2.712553 4.514142 -1.073379 45 1 0 5.075973 -0.779113 2.323658 46 1 0 3.135633 -0.260106 -1.475002 47 1 0 7.215961 -0.105151 1.334868 48 1 0 5.296495 0.420195 -2.482815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057348 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813817 7 N 5.913853 4.733420 6.521568 2.773213 1.349556 8 N 7.137544 4.961747 6.344010 4.780265 2.187893 9 N 9.346056 12.853712 15.787825 9.553854 11.120243 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655267 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917913 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388143 5.656417 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939237 3.806905 6.069625 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124984 5.859989 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635046 11.128191 5.189110 6.620345 25 C 7.055356 5.363132 6.576573 4.013982 2.087973 26 C 4.698444 8.709036 12.423474 6.536560 7.700325 27 C 4.972832 8.081372 11.081634 4.940868 6.763905 28 C 6.072932 9.988305 13.529917 7.465474 8.732909 29 C 6.289788 9.444120 12.303412 6.110176 7.916059 30 C 6.761423 10.323614 13.480225 7.286147 8.833707 31 C 8.185746 11.715068 14.740663 8.513446 10.075966 32 H 2.767333 2.329975 6.071564 3.302964 4.099142 33 H 3.258811 3.891392 7.434639 2.590950 2.072422 34 H 3.393697 2.307500 6.344941 3.353590 2.058699 35 H 4.382833 4.941126 6.928977 2.531786 5.190697 36 H 4.786436 3.888629 5.438773 3.106240 5.164700 37 H 3.829614 4.586560 7.060126 3.847236 5.932807 38 H 5.193123 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844878 3.433860 6.098011 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169404 6.683899 44 H 7.989797 6.364059 7.067370 4.607798 3.129209 45 H 4.428955 8.668097 12.652731 7.015666 7.900139 46 H 4.904738 7.477735 10.168575 4.045288 6.161184 47 H 6.771441 10.836566 14.517398 8.493562 9.611169 48 H 7.113937 9.933173 12.431470 6.284694 8.260837 6 7 8 9 10 6 N 0.000000 7 N 5.093771 0.000000 8 N 6.965259 2.252688 0.000000 9 N 7.608567 10.732259 12.732900 0.000000 10 C 3.230973 2.969157 4.488047 10.390800 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559950 12 C 3.587264 2.425707 3.605244 10.452145 1.545800 13 C 4.669460 3.409326 4.386219 11.829849 1.533406 14 C 3.018714 5.376503 7.009927 10.085438 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519581 4.296008 4.660025 12.929082 2.574573 17 C 5.495422 3.688846 4.700520 12.221400 2.546873 18 C 1.376535 5.988151 7.756270 6.861725 4.435826 19 C 6.849031 5.215010 5.202815 14.224115 3.864199 20 C 6.830134 4.713758 5.236725 13.573290 3.841973 21 C 6.059402 2.196954 1.323584 12.314889 3.594867 22 C 2.313965 6.459867 7.932414 7.769709 4.804976 23 C 7.391193 5.364036 5.450374 14.493987 4.329291 24 C 2.453224 6.715026 8.616097 5.392294 5.549633 25 C 6.403229 1.322767 1.352568 11.778943 4.116809 26 C 3.743573 7.843615 9.629130 4.830630 6.819565 27 C 2.828296 6.592956 8.676270 4.831228 5.636764 28 C 4.877499 8.717824 10.571928 3.509220 7.924420 29 C 4.213394 7.606883 9.708238 3.509466 6.928177 30 C 5.069972 8.615910 10.612550 2.590977 7.976343 31 C 6.464263 9.754269 11.758104 1.162663 9.295585 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973338 2.730971 4.162088 9.480801 2.159808 34 H 4.067900 3.300848 3.916562 11.132193 2.193589 35 H 2.788840 5.287386 7.161663 9.302576 2.828824 36 H 4.057103 5.499155 6.959191 11.051066 2.764484 37 H 3.250462 6.381107 7.969306 10.119626 3.498866 38 H 3.788909 1.921113 4.050897 9.739315 1.932030 39 H 5.268637 3.537999 4.939617 11.520405 2.709143 40 H 7.581019 6.051584 5.757982 15.063240 4.726869 41 H 7.571758 5.289485 5.822747 13.982244 4.712028 42 H 6.410493 3.226026 2.152651 12.919163 4.004112 43 H 3.358015 7.318733 8.674587 7.741257 5.824140 44 H 7.105963 2.102384 2.149524 11.944680 4.950608 45 H 4.108460 8.207521 9.828137 5.631447 7.095222 46 H 2.446426 5.909956 8.071742 5.650440 4.878507 47 H 5.844301 9.637768 11.410751 3.492092 8.893828 48 H 4.842047 7.791395 9.955982 3.492745 7.269625 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571907 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579220 7.045046 5.325981 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680404 8.326427 6.619283 4.728364 27 C 5.218688 5.878887 7.078301 5.346750 4.120638 28 C 7.360435 7.819838 9.434186 7.689397 5.975593 29 C 6.581059 7.144626 8.348156 6.620525 5.505770 30 C 7.542274 8.027860 9.448883 7.694531 6.305335 31 C 8.916430 9.353222 10.749402 8.998854 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615869 43 H 4.944812 5.449411 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821972 8.582137 6.943230 4.859594 46 H 4.565195 5.319137 6.248873 4.562760 3.713249 47 H 8.300200 8.702552 10.410475 8.673890 6.872183 48 H 7.043916 7.602931 8.608985 6.935643 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826502 4.501794 4.967786 22 C 6.654403 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797221 1.469654 9.267079 9.165123 25 C 4.877420 4.314686 7.252677 5.542759 5.040444 26 C 9.117276 9.143844 2.509713 10.483648 10.510482 27 C 8.133867 7.595234 2.481094 9.430993 8.962475 28 C 10.316538 10.141572 3.778457 11.674537 11.520304 29 C 9.454912 8.764029 3.760549 10.735067 10.120853 30 C 10.473368 9.976689 4.270777 11.794205 11.348870 31 C 11.819963 11.195617 5.699072 13.126097 12.557721 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123771 4.787397 4.167559 5.117467 35 H 4.548039 3.839397 4.089587 5.566267 4.988459 36 H 3.346995 3.002520 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488992 5.574076 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781618 7.099764 4.361680 5.342922 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957086 6.323616 5.493070 45 H 9.229257 9.525611 2.744174 10.600417 10.868405 46 H 7.384630 6.650062 2.668756 8.634094 8.002293 47 H 11.240558 11.164889 4.653918 12.608466 12.543408 48 H 9.804347 8.857204 4.628125 11.028194 10.178699 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039562 8.844993 0.000000 24 C 7.829445 2.537077 9.800740 0.000000 25 C 2.089262 7.654320 5.589873 7.957155 0.000000 26 C 8.832771 3.023225 11.093421 1.402930 9.031024 27 C 8.047331 3.775617 9.772198 1.402359 7.829059 28 C 9.883699 4.406633 12.200187 2.424391 9.869764 29 C 9.185748 4.956929 11.006863 2.425270 8.778174 30 C 10.048553 5.215271 12.166157 2.801318 9.758574 31 C 11.280612 6.619936 13.437481 4.229631 10.842335 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814185 6.125397 4.662867 3.870505 34 H 2.644239 4.596454 5.107484 6.057185 4.134350 35 H 6.395064 4.866621 5.723296 4.890093 6.515650 36 H 6.130176 5.780575 4.312123 6.390241 6.560754 37 H 6.992284 4.638618 5.929274 5.349266 7.579683 38 H 3.676278 5.656415 5.115815 5.627086 3.138940 39 H 4.673790 7.271882 3.372226 7.419978 4.258829 40 H 5.013293 8.508954 2.162165 9.982546 6.291769 41 H 5.752785 9.428331 2.144642 9.837121 5.505502 42 H 1.081205 6.933263 5.137605 8.217373 3.149046 43 H 7.602576 1.080620 9.816388 2.947119 8.460716 44 H 3.135031 8.473582 6.176471 8.521349 1.081467 45 H 8.944310 2.725137 11.329618 2.165027 9.367708 46 H 7.483485 4.041560 8.876587 2.146432 7.166065 47 H 10.711983 5.065680 13.185176 3.407462 10.756208 48 H 9.546021 5.899337 11.167638 3.408630 8.920466 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388964 33 H 5.702571 5.025401 6.817156 6.259749 7.062570 34 H 7.053620 6.555533 8.283028 7.862015 8.645592 35 H 6.244830 4.653635 7.180613 5.842800 7.012834 36 H 7.699453 6.337533 8.754498 7.578675 8.706214 37 H 6.537398 5.502655 7.626084 6.756086 7.725670 38 H 6.922983 5.327138 7.787110 6.403046 7.564519 39 H 8.795966 7.039744 9.685869 8.116165 9.387701 40 H 11.140770 10.253864 12.380372 11.585383 12.589249 41 H 11.208765 9.502715 12.145386 10.583302 11.865242 42 H 9.154042 8.591976 10.284703 9.786133 10.577706 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592886 8.246370 10.320236 9.076080 10.086492 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382886 3.255850 0.000000 34 H 10.009812 2.600639 1.779359 0.000000 35 H 8.253069 3.058782 4.262310 4.741961 0.000000 36 H 9.983797 2.497216 4.715088 4.522288 1.776201 37 H 9.031927 2.474114 4.856188 4.871233 1.774238 38 H 8.735347 4.031689 2.595585 3.460929 3.485531 39 H 10.537986 4.316350 4.524812 4.583189 3.536932 40 H 13.947808 4.492463 6.144168 4.647941 6.436523 41 H 13.011053 5.802907 6.595921 6.117685 5.550424 42 H 11.855623 4.892666 3.584227 2.543385 6.828135 43 H 6.630503 5.142562 4.653875 5.377227 5.923065 44 H 11.074467 6.955244 4.764883 5.186566 7.110755 45 H 4.579416 6.841227 5.856637 7.034471 6.728127 46 H 4.595268 5.568567 4.592322 6.086602 3.763736 47 H 2.674670 8.952494 7.678836 9.101150 8.210635 48 H 2.674656 8.044179 6.784451 8.412354 6.042120 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703718 2.407472 0.000000 40 H 4.931365 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344433 4.653013 43 H 6.815864 5.598932 6.651010 8.332536 9.348816 44 H 7.244217 8.325856 3.662486 4.640544 7.107500 45 H 8.026953 6.782024 7.417704 9.289827 11.168919 46 H 5.484501 4.851540 4.468755 6.039670 9.508438 47 H 9.750028 8.557641 8.798349 10.735800 13.276501 48 H 7.809880 7.144138 6.524154 8.104386 11.935750 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473567 7.597256 0.000000 44 H 5.767383 4.166331 9.282275 0.000000 45 H 11.639426 9.143785 2.246339 10.010971 0.000000 46 H 8.494626 8.087818 4.795980 7.560160 4.296988 47 H 13.190852 11.066355 4.697616 11.212177 2.451832 48 H 10.536116 10.232473 6.345081 9.104491 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973751498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000447 -0.000002885 -0.000001884 2 9 0.000000308 -0.000002232 -0.000000723 3 9 -0.000000107 0.000001158 -0.000000191 4 8 -0.000000192 0.000001340 0.000000586 5 7 0.000000023 -0.000001042 0.000002652 6 7 0.000000147 -0.000000193 -0.000001245 7 7 -0.000000218 0.000000297 0.000003506 8 7 -0.000000140 -0.000001118 0.000004765 9 7 -0.000000353 0.000002439 -0.000000004 10 6 0.000000007 0.000000076 0.000000023 11 6 0.000000146 -0.000000413 -0.000001548 12 6 0.000000080 -0.000001264 0.000001197 13 6 -0.000000008 0.000000314 0.000000045 14 6 0.000000029 0.000001000 -0.000002640 15 6 0.000000217 -0.000000963 -0.000001561 16 6 0.000000097 -0.000000825 -0.000000331 17 6 -0.000000271 0.000001781 0.000000257 18 6 0.000000191 -0.000001050 -0.000001390 19 6 0.000000100 -0.000000567 -0.000000469 20 6 -0.000000268 0.000002070 0.000000274 21 6 -0.000000050 -0.000001782 0.000003540 22 6 0.000000415 -0.000002520 -0.000001741 23 6 -0.000000099 0.000000892 -0.000000141 24 6 0.000000094 -0.000000318 -0.000001049 25 6 -0.000000323 0.000000143 0.000004820 26 6 0.000000142 -0.000001135 -0.000001190 27 6 -0.000000141 0.000001220 -0.000000623 28 6 0.000000083 -0.000000469 -0.000000745 29 6 -0.000000347 0.000001952 -0.000000526 30 6 -0.000000218 0.000001081 -0.000000475 31 6 0.000000112 0.000001978 -0.000000395 32 1 0.000000260 -0.000001281 -0.000001977 33 1 0.000000101 -0.000001409 0.000001335 34 1 0.000000218 -0.000002392 0.000000832 35 1 -0.000000093 0.000001928 -0.000002259 36 1 -0.000000018 0.000001433 -0.000002690 37 1 0.000000141 0.000000678 -0.000003799 38 1 -0.000000270 0.000001397 0.000001689 39 1 -0.000000347 0.000002682 0.000000617 40 1 0.000000222 -0.000001487 -0.000000758 41 1 -0.000000403 0.000003201 0.000000516 42 1 0.000000147 -0.000002931 0.000003171 43 1 0.000000508 -0.000003459 -0.000001846 44 1 -0.000000439 0.000001015 0.000005636 45 1 0.000000366 -0.000002325 -0.000001492 46 1 -0.000000171 0.000001876 -0.000000621 47 1 0.000000220 -0.000001059 -0.000000996 48 1 -0.000000344 0.000003166 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000035 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 73 DE= 4.41D-11 DEPred=-2.14D-12 R=-2.07D+01 Trust test=-2.07D+01 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00183 0.00282 0.00311 0.00476 Eigenvalues --- 0.00555 0.00993 0.01238 0.01496 0.01503 Eigenvalues --- 0.01810 0.01936 0.01953 0.02063 0.02078 Eigenvalues --- 0.02117 0.02138 0.02162 0.02173 0.02184 Eigenvalues --- 0.02206 0.02214 0.02218 0.02239 0.02252 Eigenvalues --- 0.02268 0.02276 0.02287 0.02291 0.02474 Eigenvalues --- 0.02520 0.02701 0.02943 0.03913 0.04665 Eigenvalues --- 0.04885 0.04956 0.05545 0.05611 0.05668 Eigenvalues --- 0.05748 0.05890 0.06409 0.06695 0.07121 Eigenvalues --- 0.07453 0.08194 0.08989 0.09420 0.12403 Eigenvalues --- 0.13980 0.14758 0.15091 0.15556 0.15979 Eigenvalues --- 0.15993 0.16001 0.16005 0.16011 0.16028 Eigenvalues --- 0.16068 0.16093 0.16218 0.16747 0.16951 Eigenvalues --- 0.17800 0.18697 0.20290 0.21597 0.21985 Eigenvalues --- 0.22662 0.22820 0.23314 0.23800 0.24043 Eigenvalues --- 0.24243 0.24482 0.24842 0.24936 0.24969 Eigenvalues --- 0.25114 0.25825 0.26031 0.26603 0.27396 Eigenvalues --- 0.28514 0.29330 0.30047 0.30616 0.31439 Eigenvalues --- 0.31992 0.33031 0.34078 0.34455 0.34481 Eigenvalues --- 0.34541 0.34574 0.34799 0.35199 0.35370 Eigenvalues --- 0.35414 0.35430 0.35486 0.35526 0.35586 Eigenvalues --- 0.35644 0.35805 0.35933 0.36091 0.36560 Eigenvalues --- 0.36903 0.41325 0.42010 0.42581 0.42923 Eigenvalues --- 0.43108 0.44012 0.45402 0.45840 0.46354 Eigenvalues --- 0.46581 0.47196 0.47418 0.47678 0.47942 Eigenvalues --- 0.48911 0.49603 0.50132 0.50651 0.52199 Eigenvalues --- 0.53282 0.54403 0.56652 0.57230 0.61595 Eigenvalues --- 0.63398 0.66234 1.26823 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.16508861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.41571518D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007806 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10890 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 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0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000463 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.705575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750634 -1.701322 2.561204 2 9 0 -3.564273 -1.136336 1.728126 3 9 0 -6.998709 -1.092950 -1.443978 4 8 0 -0.864809 0.296793 -1.249707 5 7 0 -2.135925 2.031928 0.742713 6 7 0 1.551030 -1.019901 0.226955 7 7 0 -1.833882 2.740163 -0.365652 8 7 0 -3.515744 3.729774 0.759788 9 7 0 8.659699 0.910836 -1.678145 10 6 0 -1.554965 -0.206861 -0.135076 11 6 0 -0.884057 -1.560053 0.255049 12 6 0 -1.434282 0.798762 1.032681 13 6 0 -3.029953 -0.450565 -0.476179 14 6 0 -0.801527 -2.504359 -0.945382 15 6 0 0.479749 -1.381675 0.865180 16 6 0 -3.962326 -0.899093 0.459780 17 6 0 -3.507822 -0.232027 -1.769788 18 6 0 2.650989 -0.965529 1.052778 19 6 0 -5.296974 -1.122504 0.166581 20 6 0 -4.838908 -0.442339 -2.115235 21 6 0 -3.140194 2.632406 1.397454 22 6 0 2.402173 -1.304228 2.359828 23 6 0 -5.712401 -0.884568 -1.134672 24 6 0 3.947848 -0.566666 0.488024 25 6 0 -2.691214 3.746068 -0.312279 26 6 0 5.110770 -0.517856 1.271250 27 6 0 4.033836 -0.223866 -0.869070 28 6 0 6.322887 -0.138920 0.720178 29 6 0 5.241094 0.156587 -1.431964 30 6 0 6.395050 0.201260 -0.638419 31 6 0 7.643452 0.592444 -1.211612 32 1 0 -1.525310 -2.012120 1.017944 33 1 0 -0.377139 1.029851 1.187060 34 1 0 -1.850500 0.392188 1.954334 35 1 0 -0.146608 -2.086678 -1.711484 36 1 0 -1.792516 -2.664938 -1.377576 37 1 0 -0.401270 -3.472303 -0.633008 38 1 0 -1.066621 1.250650 -1.305513 39 1 0 -2.801689 0.105785 -2.519902 40 1 0 -5.984009 -1.469596 0.929046 41 1 0 -5.197441 -0.269570 -3.123662 42 1 0 -3.552884 2.246259 2.319182 43 1 0 3.084788 -1.343987 3.196605 44 1 0 -2.712612 4.514171 -1.073285 45 1 0 5.075955 -0.778930 2.323688 46 1 0 3.135687 -0.260278 -1.475058 47 1 0 7.215958 -0.105043 1.334880 48 1 0 5.296562 0.419950 -2.482888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744364 4.675411 0.000000 4 O 4.596211 4.267137 6.292365 0.000000 5 N 5.057300 3.612356 6.180060 2.931922 0.000000 6 N 2.560017 5.332298 8.711796 3.122577 4.813865 7 N 5.913797 4.733435 6.521578 2.773213 1.349556 8 N 7.137498 4.961760 6.343997 4.780260 2.187893 9 N 9.346056 12.853758 15.787835 9.553892 11.120382 10 C 3.849561 2.893573 5.668573 1.404416 2.473904 11 C 2.830287 3.087564 6.363477 2.390091 3.835012 12 C 3.655223 2.960593 6.377716 2.405321 1.448130 13 C 5.008285 2.369545 4.135253 2.417589 2.906502 14 C 3.917935 4.080673 6.375400 2.818345 5.020775 15 C 1.747012 4.142340 7.832171 3.016262 4.302259 16 C 5.222216 1.350345 3.589080 3.734581 3.465065 17 C 6.249060 3.613359 3.610212 2.745114 3.649693 18 C 2.535368 6.254179 9.968284 4.388135 5.656450 19 C 6.530146 2.332566 2.343219 4.864603 4.502732 20 C 7.395748 4.108254 2.353428 4.133874 4.647148 21 C 5.939196 3.806915 6.069608 4.199991 1.340827 22 C 1.710502 6.002142 10.143478 5.124956 5.859976 23 C 7.489820 3.587959 1.339283 4.990792 4.982139 24 C 3.975889 7.635073 11.128194 5.189117 6.620411 25 C 7.055301 5.363148 6.576576 4.013979 2.087973 26 C 4.698442 8.709054 12.423472 6.536544 7.700346 27 C 4.972833 8.081416 11.081645 4.940920 6.764052 28 C 6.072931 9.988330 13.529917 7.465471 8.732960 29 C 6.289790 9.444168 12.303425 6.110231 7.916220 30 C 6.761423 10.323653 13.480232 7.286175 8.833821 31 C 8.185746 11.715111 14.740672 8.513481 10.076095 32 H 2.767339 2.329963 6.071575 3.302965 4.099137 33 H 3.258749 3.891394 7.434637 2.590951 2.072421 34 H 3.393666 2.307504 6.344936 3.353590 2.058699 35 H 4.382853 4.941103 6.928949 2.531794 5.190701 36 H 4.786454 3.888589 5.438750 3.106258 5.164697 37 H 3.829653 4.586533 7.060113 3.847242 5.932807 38 H 5.193077 4.597709 6.379757 0.976568 2.439065 39 H 6.457729 4.491118 4.495504 2.324088 3.846807 40 H 6.933473 2.569964 2.608202 5.837234 5.206068 41 H 8.351479 5.192145 2.596894 4.754385 5.442300 42 H 5.844847 3.433865 6.097983 4.874745 2.130485 43 H 2.445342 6.812456 11.102924 6.169372 6.683878 44 H 7.989739 6.364076 7.067379 4.607796 3.129209 45 H 4.428953 8.668101 12.652723 7.015625 7.900102 46 H 4.904742 7.477789 10.168593 4.045377 6.161380 47 H 6.771440 10.836585 14.517395 8.493547 9.611192 48 H 7.113939 9.933231 12.431488 6.284775 8.261044 6 7 8 9 10 6 N 0.000000 7 N 5.093809 0.000000 8 N 6.965309 2.252689 0.000000 9 N 7.608569 10.732395 12.733080 0.000000 10 C 3.230992 2.969159 4.488043 10.390845 0.000000 11 C 2.494435 4.447392 5.929824 10.046184 1.559950 12 C 3.587314 2.425706 3.605244 10.452253 1.545800 13 C 4.669470 3.409332 4.386210 11.829881 1.533406 14 C 3.018695 5.376509 7.009921 10.085400 2.550052 15 C 1.298405 4.884402 6.488604 8.867676 2.553578 16 C 5.519592 4.296021 4.660027 12.929117 2.574572 17 C 5.495426 3.688846 4.700498 12.221419 2.546874 18 C 1.376536 5.988168 7.756308 6.861726 4.435834 19 C 6.849038 5.215024 5.202814 14.224141 3.864198 20 C 6.830134 4.713761 5.236702 13.573301 3.841973 21 C 6.059455 2.196954 1.323584 12.315055 3.594862 22 C 2.313965 6.459837 7.932405 7.769708 4.804966 23 C 7.391196 5.364045 5.450361 14.494002 4.329290 24 C 2.453225 6.715078 8.616174 5.392294 5.549654 25 C 6.403270 1.322767 1.352569 11.779106 4.116808 26 C 3.743574 7.843616 9.629158 4.830630 6.819566 27 C 2.828297 6.593103 8.676439 4.831228 5.636819 28 C 4.877501 8.717857 10.571993 3.509220 7.924433 29 C 4.213396 7.607047 9.708432 3.509466 6.928235 30 C 5.069973 8.616016 10.612691 2.590977 7.976381 31 C 6.464265 9.754393 11.758269 1.162663 9.295627 32 H 3.327767 4.959208 6.082583 10.933754 2.142264 33 H 2.973402 2.730967 4.162090 9.480928 2.159808 34 H 4.067953 3.300848 3.916563 11.132303 2.193589 35 H 2.788823 5.287395 7.161660 9.302540 2.828824 36 H 4.057088 5.499165 6.959179 11.051031 2.764485 37 H 3.250429 6.381112 7.969300 10.119554 3.498866 38 H 3.788925 1.921113 4.050892 9.739385 1.932030 39 H 5.268639 3.537992 4.939588 11.520420 2.709144 40 H 7.581027 6.051600 5.757988 15.063269 4.726868 41 H 7.571756 5.289484 5.822717 13.982246 4.712028 42 H 6.410550 3.226026 2.152651 12.919333 4.004105 43 H 3.358015 7.318692 8.674569 7.741256 5.824127 44 H 7.105999 2.102384 2.149524 11.944845 4.950608 45 H 4.108461 8.207460 9.828097 5.631447 7.095201 46 H 2.446428 5.910164 8.071962 5.650439 4.878588 47 H 5.844302 9.637769 11.410783 3.492093 8.893831 48 H 4.842048 7.791618 9.956236 3.492745 7.269701 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066611 0.000000 15 C 1.504675 2.906179 3.870945 2.486006 0.000000 16 C 3.155078 3.098699 1.395176 3.813398 4.486565 17 C 3.570400 3.635372 1.396259 3.628659 4.915838 18 C 3.672381 4.450007 5.905590 4.275572 2.218705 19 C 4.435437 4.400202 2.450311 4.832704 5.824580 20 C 4.744299 4.800124 2.441084 4.681979 6.168739 21 C 4.896116 2.530898 3.609344 6.111023 5.431404 22 C 3.910863 4.571900 6.187056 4.756934 2.436326 23 C 5.069567 5.082650 2.795979 5.174576 6.526044 24 C 4.938462 5.579280 7.045060 5.325962 3.582484 25 C 5.634057 3.474969 4.213471 6.560456 6.142895 26 C 6.169018 6.680427 8.326428 6.619283 4.728364 27 C 5.218689 5.879008 7.078338 5.346701 4.120640 28 C 7.360436 7.819884 9.434194 7.689387 5.975594 29 C 6.581060 7.144754 8.348196 6.620474 5.505772 30 C 7.542275 8.027952 9.448908 7.694499 6.305337 31 C 8.916431 9.353324 10.749432 8.998819 7.715494 32 H 1.094339 2.812395 2.633402 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149464 2.579403 34 H 2.762757 1.089947 2.829971 4.230683 3.124565 35 H 2.165274 4.185010 3.537869 1.091003 2.743820 36 H 2.170605 4.234960 2.692065 1.092993 3.440916 37 H 2.162968 4.699323 4.008176 1.093023 2.718729 38 H 3.220052 2.409674 2.727013 3.781542 3.745971 39 H 3.762004 3.869220 2.130359 3.645903 4.943597 40 H 5.145091 5.084900 3.426300 5.607346 6.464671 41 H 5.629060 5.707704 3.426358 5.391034 7.026957 42 H 5.086383 2.870332 3.919230 6.387152 5.615884 43 H 4.944812 5.449397 7.188713 5.797065 3.496167 44 H 6.481071 4.457968 5.010573 7.275189 6.979242 45 H 6.356978 6.821949 8.582122 6.943250 4.859594 46 H 4.565197 5.319298 6.248926 4.562687 3.713253 47 H 8.300201 8.702576 10.410476 8.673891 6.872184 48 H 7.043918 7.603091 8.609038 6.935576 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640180 6.814385 0.000000 19 C 1.384617 2.782721 7.998756 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745212 4.286205 6.826546 4.501788 4.967763 22 C 6.654409 7.289127 1.372955 8.007510 8.555834 23 C 2.367541 2.385237 8.645102 1.386525 1.385663 24 C 7.917206 7.797224 1.469654 9.267093 9.165123 25 C 4.877430 4.314676 7.252700 5.542769 5.040436 26 C 9.117285 9.143835 2.509713 10.483654 10.510474 27 C 8.133903 7.595259 2.481095 9.431019 8.962490 28 C 10.316553 10.141570 3.778458 11.674548 11.520299 29 C 9.454951 8.764056 3.760550 10.735096 10.120870 30 C 10.473397 9.976702 4.270777 11.794227 11.348877 31 C 11.819996 11.195633 5.699072 13.126121 12.557731 32 H 2.736681 3.856232 4.305583 3.967579 4.822961 33 H 4.135617 4.487367 3.628929 5.466149 5.742811 34 H 2.891523 4.123766 4.787442 4.167557 5.117461 35 H 4.548015 3.839386 4.089581 5.566239 4.988440 36 H 3.346962 3.002525 5.342223 4.128528 3.842472 37 H 4.527330 4.630585 4.294424 5.488972 5.574075 38 H 4.015315 2.893673 4.928854 5.069004 4.213313 39 H 3.351918 1.084164 6.606319 3.866824 2.148128 40 H 2.152414 3.866107 8.650583 1.083440 3.410889 41 H 3.842247 2.165456 8.917671 3.400456 1.084122 42 H 3.676718 4.781591 7.099817 4.361663 5.342890 43 H 7.572975 8.328505 2.219776 8.915381 9.581939 44 H 5.763289 4.862497 7.957102 6.323630 5.493067 45 H 9.229253 9.525590 2.744174 10.600415 10.868387 46 H 7.384677 6.650103 2.668757 8.634128 8.002320 47 H 11.240567 11.164879 4.653919 12.608473 12.543398 48 H 9.804396 8.857244 4.628126 11.028230 10.178726 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039546 8.844996 0.000000 24 C 7.829525 2.537077 9.800746 0.000000 25 C 2.089262 7.654295 5.589875 7.957217 0.000000 26 C 8.832807 3.023223 11.093420 1.402930 9.031033 27 C 8.047492 3.775618 9.772216 1.402359 7.829220 28 C 9.883768 4.406631 12.200190 2.424392 9.869808 29 C 9.185928 4.956929 11.006882 2.425270 8.778358 30 C 10.048687 5.215270 12.166168 2.801318 9.758699 31 C 11.280766 6.619936 13.437496 4.229632 10.842483 32 H 4.931886 4.210331 4.841163 5.685561 6.023749 33 H 3.201082 3.814168 6.125395 4.662942 3.870503 34 H 2.644240 4.596463 5.107479 6.057252 4.134350 35 H 6.395061 4.866631 5.723271 4.890076 6.515652 36 H 6.130161 5.780582 4.312101 6.390225 6.560755 37 H 6.992278 4.638632 5.929263 5.349230 7.579683 38 H 3.676273 5.656381 5.115820 5.627105 3.138938 39 H 4.673764 7.271869 3.372226 7.419977 4.258810 40 H 5.013293 8.508967 2.162165 9.982563 6.291784 41 H 5.752757 9.428325 2.144642 9.837116 5.505488 42 H 1.081205 6.933276 5.137577 8.217461 3.149046 43 H 7.602568 1.080620 9.816392 2.947119 8.460681 44 H 3.135031 8.473550 6.176479 8.521404 1.081467 45 H 8.944284 2.725134 11.329609 2.165027 9.367648 46 H 7.483690 4.041562 8.876613 2.146432 7.166284 47 H 10.712022 5.065678 13.185174 3.407463 10.756218 48 H 9.546249 5.899338 11.167665 3.408631 8.920716 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426792 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806948 6.137001 8.074140 7.515954 8.388962 33 H 5.702598 5.025552 6.817210 6.259905 7.062681 34 H 7.053656 6.555650 8.283084 7.862139 8.645687 35 H 6.244832 4.653584 7.180607 5.842748 7.012804 36 H 7.699453 6.337490 8.754490 7.578630 8.706186 37 H 6.537395 5.502566 7.626063 6.755993 7.725610 38 H 6.922967 5.327226 7.787115 6.403142 7.564572 39 H 8.795951 7.039766 9.685860 8.116191 9.387710 40 H 11.140782 10.253891 12.380388 11.585412 12.589273 41 H 11.208751 9.502723 12.145375 10.583311 11.865241 42 H 9.154091 8.592135 10.284783 9.786311 10.577845 43 H 2.914462 4.322624 4.250902 5.322127 5.296511 44 H 9.592885 8.246530 10.320272 9.076267 10.086615 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788813 0.000000 33 H 8.383008 3.255839 0.000000 34 H 10.009917 2.600629 1.779359 0.000000 35 H 8.253036 3.058782 4.262329 4.741966 0.000000 36 H 9.983765 2.497215 4.715094 4.522278 1.776201 37 H 9.031860 2.474115 4.856194 4.871232 1.774237 38 H 8.735411 4.031688 2.595584 3.460928 3.485540 39 H 10.537999 4.316366 4.524810 4.583184 3.536932 40 H 13.947835 4.492464 6.144168 4.647940 6.436492 41 H 13.011054 5.802924 6.595918 6.117678 5.550409 42 H 11.855781 4.892655 3.584231 2.543385 6.828127 43 H 6.630502 5.142564 4.653849 5.377230 5.923077 44 H 11.074616 6.955242 4.764880 5.186565 7.110758 45 H 4.579416 6.841230 5.856607 7.034466 6.728148 46 H 4.595268 5.568563 4.592520 6.086748 3.763654 47 H 2.674670 8.952494 7.678864 9.101188 8.210639 48 H 2.674656 8.044174 6.784643 8.412504 6.042049 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982956 4.816766 0.000000 39 H 3.162316 4.703732 2.407471 0.000000 40 H 4.931324 6.133337 6.047619 4.950174 0.000000 41 H 4.514435 6.282047 4.762395 2.499009 4.299208 42 H 6.394120 7.165895 4.506790 5.344404 4.653002 43 H 6.815873 5.598952 6.650969 8.332520 9.348833 44 H 7.244223 8.325858 3.662484 4.640528 7.107519 45 H 8.026971 6.782057 7.417650 9.289798 11.168923 46 H 5.484439 4.851414 4.468896 6.039713 9.508470 47 H 9.750029 8.557639 8.798334 10.735783 13.276514 48 H 7.809819 7.144017 6.524291 8.104428 11.935785 41 42 43 44 45 41 H 0.000000 42 H 6.217597 0.000000 43 H 10.473560 7.597264 0.000000 44 H 5.767373 4.166331 9.282231 0.000000 45 H 11.639404 9.143777 2.246335 10.010900 0.000000 46 H 8.494645 8.088013 4.795982 7.560382 4.296989 47 H 13.190835 11.066410 4.697613 11.212176 2.451832 48 H 10.536135 10.232692 6.345082 9.104752 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760317 0.0623261 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3957372140 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000004 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000324 -0.000002792 -0.000002090 2 9 0.000000204 -0.000002230 -0.000000636 3 9 -0.000000183 0.000001157 -0.000000186 4 8 -0.000000275 0.000001232 0.000000593 5 7 0.000000009 -0.000000905 0.000002856 6 7 -0.000000029 -0.000000153 -0.000001091 7 7 -0.000000380 0.000000198 0.000003491 8 7 0.000000069 -0.000001081 0.000004852 9 7 -0.000000368 0.000002467 0.000000032 10 6 0.000000078 -0.000000184 0.000000158 11 6 0.000000093 -0.000000237 -0.000001570 12 6 0.000000140 -0.000001206 0.000001180 13 6 -0.000000170 0.000000393 -0.000000289 14 6 0.000000040 0.000000959 -0.000002654 15 6 0.000000321 -0.000001034 -0.000001605 16 6 0.000000211 -0.000000789 -0.000000380 17 6 -0.000000098 0.000001748 0.000000529 18 6 0.000000134 -0.000000953 -0.000001365 19 6 0.000000043 -0.000000552 -0.000000451 20 6 -0.000000287 0.000002037 0.000000288 21 6 0.000000024 -0.000001990 0.000003421 22 6 0.000000513 -0.000002713 -0.000001650 23 6 -0.000000035 0.000000930 -0.000000194 24 6 0.000000199 -0.000000319 -0.000001068 25 6 -0.000000411 0.000000218 0.000004724 26 6 0.000000178 -0.000001114 -0.000001326 27 6 -0.000000103 0.000001251 -0.000000734 28 6 -0.000000026 -0.000000408 -0.000001101 29 6 -0.000000032 0.000001962 -0.000000177 30 6 -0.000000011 0.000001169 -0.000000587 31 6 -0.000000296 0.000001840 -0.000000257 32 1 0.000000320 -0.000001321 -0.000001971 33 1 0.000000092 -0.000001396 0.000001343 34 1 0.000000226 -0.000002377 0.000000790 35 1 -0.000000091 0.000001951 -0.000002245 36 1 -0.000000006 0.000001429 -0.000002694 37 1 0.000000157 0.000000668 -0.000003819 38 1 -0.000000246 0.000001439 0.000001644 39 1 -0.000000320 0.000002638 0.000000615 40 1 0.000000222 -0.000001474 -0.000000744 41 1 -0.000000420 0.000003191 0.000000514 42 1 0.000000128 -0.000002844 0.000003164 43 1 0.000000594 -0.000003446 -0.000001847 44 1 -0.000000465 0.000001047 0.000005618 45 1 0.000000329 -0.000002390 -0.000001381 46 1 -0.000000220 0.000001872 -0.000000582 47 1 0.000000187 -0.000001069 -0.000001009 48 1 -0.000000366 0.000003182 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000069 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 22 23 24 25 26 27 28 29 30 31 32 33 34 74 DE= -1.41D-11 DEPred=-1.71D-11 R= 8.27D-01 Trust test= 8.27D-01 RLast= 1.77D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00049 0.00192 0.00284 0.00312 0.00481 Eigenvalues --- 0.00561 0.00993 0.01233 0.01497 0.01500 Eigenvalues --- 0.01811 0.01927 0.01955 0.02063 0.02079 Eigenvalues --- 0.02116 0.02138 0.02162 0.02174 0.02184 Eigenvalues --- 0.02207 0.02215 0.02217 0.02239 0.02251 Eigenvalues --- 0.02268 0.02276 0.02288 0.02291 0.02473 Eigenvalues --- 0.02520 0.02709 0.02918 0.03915 0.04676 Eigenvalues --- 0.04881 0.04953 0.05540 0.05608 0.05669 Eigenvalues --- 0.05697 0.05884 0.06472 0.06679 0.07073 Eigenvalues --- 0.07450 0.08198 0.09000 0.09408 0.12378 Eigenvalues --- 0.13948 0.14667 0.15066 0.15559 0.15981 Eigenvalues --- 0.15993 0.16001 0.16006 0.16011 0.16028 Eigenvalues --- 0.16063 0.16093 0.16218 0.16740 0.16963 Eigenvalues --- 0.17830 0.18618 0.20216 0.21539 0.21982 Eigenvalues --- 0.22637 0.22789 0.23314 0.23839 0.24031 Eigenvalues --- 0.24221 0.24474 0.24832 0.24931 0.24969 Eigenvalues --- 0.25107 0.25807 0.26001 0.26623 0.27398 Eigenvalues --- 0.28410 0.29337 0.29697 0.30638 0.31548 Eigenvalues --- 0.32001 0.32978 0.34086 0.34454 0.34478 Eigenvalues --- 0.34541 0.34577 0.34796 0.35186 0.35365 Eigenvalues --- 0.35414 0.35426 0.35483 0.35528 0.35585 Eigenvalues --- 0.35642 0.35806 0.35938 0.36084 0.36572 Eigenvalues --- 0.36844 0.41277 0.41972 0.42535 0.42910 Eigenvalues --- 0.43104 0.43947 0.45357 0.45846 0.46373 Eigenvalues --- 0.46572 0.47167 0.47452 0.47669 0.47942 Eigenvalues --- 0.48898 0.49485 0.50050 0.50688 0.52175 Eigenvalues --- 0.53246 0.54424 0.56648 0.57166 0.61534 Eigenvalues --- 0.63405 0.66217 1.26811 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-9.11310975D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19488 0.80512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005236 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 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-0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-4.484206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701359 2.561204 2 9 0 -3.564272 -1.136301 1.728143 3 9 0 -6.998719 -1.092936 -1.443949 4 8 0 -0.864808 0.296759 -1.249725 5 7 0 -2.135898 2.031929 0.742682 6 7 0 1.551023 -1.019908 0.226962 7 7 0 -1.833859 2.740147 -0.365696 8 7 0 -3.515702 3.729789 0.759746 9 7 0 8.659670 0.910916 -1.678123 10 6 0 -1.554962 -0.206875 -0.135083 11 6 0 -0.884063 -1.560068 0.255054 12 6 0 -1.434263 0.798762 1.032660 13 6 0 -3.029953 -0.450572 -0.476176 14 6 0 -0.801537 -2.504385 -0.945368 15 6 0 0.479745 -1.381692 0.865185 16 6 0 -3.962327 -0.899075 0.459794 17 6 0 -3.507825 -0.232052 -1.769787 18 6 0 2.650984 -0.965545 1.052784 19 6 0 -5.296978 -1.122479 0.166604 20 6 0 -4.838914 -0.442357 -2.115225 21 6 0 -3.140156 2.632425 1.397424 22 6 0 2.402171 -1.304262 2.359830 23 6 0 -5.712408 -0.884561 -1.134651 24 6 0 3.947839 -0.566668 0.488032 25 6 0 -2.691182 3.746061 -0.312328 26 6 0 5.110777 -0.517931 1.271239 27 6 0 4.033806 -0.223777 -0.869041 28 6 0 6.322889 -0.138975 0.720170 29 6 0 5.241060 0.156697 -1.431931 30 6 0 6.395031 0.201300 -0.638404 31 6 0 7.643427 0.592506 -1.211594 32 1 0 -1.525318 -2.012124 1.017953 33 1 0 -0.377117 1.029844 1.187029 34 1 0 -1.850479 0.392202 1.954321 35 1 0 -0.146615 -2.086714 -1.711472 36 1 0 -1.792526 -2.664961 -1.377561 37 1 0 -0.401285 -3.472329 -0.632985 38 1 0 -1.066614 1.250616 -1.305542 39 1 0 -2.801691 0.105742 -2.519908 40 1 0 -5.984013 -1.469551 0.929077 41 1 0 -5.197450 -0.269602 -3.123654 42 1 0 -3.552842 2.246295 2.319161 43 1 0 3.084788 -1.344025 3.196605 44 1 0 -2.712580 4.514154 -1.073344 45 1 0 5.075979 -0.779083 2.323658 46 1 0 3.135645 -0.260135 -1.475013 47 1 0 7.215972 -0.105155 1.334857 48 1 0 5.296512 0.420132 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596227 4.267138 6.292364 0.000000 5 N 5.057324 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332292 8.711795 3.122572 4.813841 7 N 5.913824 4.733427 6.521574 2.773213 1.349556 8 N 7.137522 4.961752 6.344001 4.780262 2.187893 9 N 9.346056 12.853735 15.787825 9.553868 11.120309 10 C 3.849573 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655246 2.960591 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080688 6.375408 2.818341 5.020775 15 C 1.747011 4.142340 7.832170 3.016266 4.302256 16 C 5.222219 1.350345 3.589080 3.734581 3.465062 17 C 6.249064 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254172 9.968283 4.388137 5.656435 19 C 6.530146 2.332566 2.343219 4.864602 4.502730 20 C 7.395750 4.108254 2.353428 4.133873 4.647152 21 C 5.939218 3.806908 6.069614 4.199993 1.340827 22 C 1.710502 6.002140 10.143477 5.124969 5.859984 23 C 7.489820 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635062 11.128191 5.189111 6.620379 25 C 7.055328 5.363140 6.576575 4.013980 2.087973 26 C 4.698443 8.709053 12.423476 6.536557 7.700354 27 C 4.972832 8.081389 11.081632 4.940880 6.763957 28 C 6.072931 9.988324 13.529918 7.465476 8.732950 29 C 6.289789 9.444140 12.303410 6.110191 7.916120 30 C 6.761423 10.323634 13.480225 7.286157 8.833762 31 C 8.185746 11.715090 14.740663 8.513459 10.076028 32 H 2.767337 2.329971 6.071571 3.302965 4.099140 33 H 3.258780 3.891394 7.434638 2.590950 2.072422 34 H 3.393683 2.307502 6.344938 3.353590 2.058699 35 H 4.382843 4.941115 6.928960 2.531789 5.190698 36 H 4.786445 3.888609 5.438760 3.106250 5.164699 37 H 3.829634 4.586549 7.060120 3.847238 5.932807 38 H 5.193099 4.597708 6.379754 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324085 3.846814 40 H 6.933472 2.569963 2.608202 5.837234 5.206064 41 H 8.351480 5.192145 2.596894 4.754383 5.442306 42 H 5.844865 3.433859 6.097993 4.874747 2.130485 43 H 2.445343 6.812454 11.102922 6.169386 6.683889 44 H 7.989768 6.364067 7.067375 4.607797 3.129209 45 H 4.428955 8.668112 12.652734 7.015657 7.900155 46 H 4.904739 7.477751 10.168571 4.045307 6.161242 47 H 6.771441 10.836586 14.517400 8.493562 9.611206 48 H 7.113938 9.933194 12.431467 6.284716 8.260908 6 7 8 9 10 6 N 0.000000 7 N 5.093789 0.000000 8 N 6.965284 2.252688 0.000000 9 N 7.608567 10.732321 12.732986 0.000000 10 C 3.230982 2.969159 4.488044 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587289 2.425706 3.605244 10.452197 1.545800 13 C 4.669464 3.409330 4.386213 11.829862 1.533406 14 C 3.018704 5.376507 7.009923 10.085418 2.550052 15 C 1.298405 4.884402 6.488601 8.867675 2.553578 16 C 5.519587 4.296015 4.660024 12.929098 2.574573 17 C 5.495422 3.688847 4.700508 12.221404 2.546873 18 C 1.376535 5.988160 7.756290 6.861725 4.435830 19 C 6.849035 5.215017 5.202813 14.224125 3.864198 20 C 6.830132 4.713760 5.236712 13.573289 3.841973 21 C 6.059429 2.196954 1.323584 12.314970 3.594864 22 C 2.313965 6.459852 7.932412 7.769709 4.804972 23 C 7.391194 5.364041 5.450366 14.493990 4.329291 24 C 2.453224 6.715052 8.616137 5.392294 5.549643 25 C 6.403249 1.322767 1.352568 11.779019 4.116809 26 C 3.743573 7.843634 9.629168 4.830630 6.819572 27 C 2.828296 6.593004 8.676330 4.831228 5.636782 28 C 4.877499 8.717855 10.571980 3.509220 7.924431 29 C 4.213395 7.606941 9.708311 3.509467 6.928196 30 C 5.069972 8.615959 10.612619 2.590977 7.976360 31 C 6.464264 9.754326 11.758184 1.162663 9.295603 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973371 2.730969 4.162089 9.480863 2.159808 34 H 4.067928 3.300848 3.916563 11.132248 2.193589 35 H 2.788831 5.287390 7.161660 9.302557 2.828823 36 H 4.057095 5.499161 6.959184 11.051047 2.764485 37 H 3.250444 6.381110 7.969303 10.119588 3.498866 38 H 3.788915 1.921114 4.050894 9.739344 1.932030 39 H 5.268635 3.537997 4.939602 11.520405 2.709143 40 H 7.581024 6.051593 5.757983 15.063253 4.726869 41 H 7.571755 5.289485 5.822731 13.982237 4.712028 42 H 6.410524 3.226026 2.152651 12.919248 4.004108 43 H 3.358015 7.318712 8.674579 7.741257 5.824134 44 H 7.105980 2.102384 2.149524 11.944755 4.950609 45 H 4.108459 8.207525 9.828159 5.631447 7.095224 46 H 2.446426 5.910013 8.071806 5.650440 4.878528 47 H 5.844301 9.637794 11.410801 3.492093 8.893838 48 H 4.842047 7.791467 9.956068 3.492745 7.269648 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066615 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813409 4.486564 17 C 3.570397 3.635374 1.396259 3.628658 4.915837 18 C 3.672381 4.449992 5.905587 4.275575 2.218705 19 C 4.435440 4.400202 2.450311 4.832715 5.824580 20 C 4.744297 4.800126 2.441083 4.681980 6.168738 21 C 4.896117 2.530898 3.609348 6.111025 5.431399 22 C 3.910863 4.571905 6.187059 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174583 6.526043 24 C 4.938461 5.579251 7.045052 5.325970 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680430 8.326432 6.619274 4.728363 27 C 5.218687 5.878932 7.078310 5.346732 4.120639 28 C 7.360434 7.819873 9.434193 7.689384 5.975593 29 C 6.581058 7.144676 8.348167 6.620504 5.505770 30 C 7.542273 8.027905 9.448893 7.694514 6.305335 31 C 8.916430 9.353271 10.749414 8.998835 7.715492 32 H 1.094339 2.812399 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829972 4.230684 3.124557 35 H 2.165274 4.185006 3.537875 1.091003 2.743819 36 H 2.170606 4.234962 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718729 38 H 3.220052 2.409674 2.727011 3.781538 3.745975 39 H 3.761999 3.869222 2.130359 3.645896 4.943596 40 H 5.145094 5.084899 3.426300 5.607360 6.464671 41 H 5.629057 5.707707 3.426358 5.391033 7.026956 42 H 5.086385 2.870333 3.919236 6.387158 5.615878 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481071 4.457969 5.010572 7.275187 6.979243 45 H 6.356976 6.821988 8.582140 6.943226 4.859593 46 H 4.565195 5.319187 6.248883 4.562739 3.713250 47 H 8.300200 8.702584 10.410482 8.673879 6.872183 48 H 7.043916 7.602988 8.608998 6.935619 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640175 6.814385 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286214 6.826527 4.501788 4.967773 22 C 6.654408 7.289130 1.372955 8.007508 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797220 1.469653 9.267086 9.165120 25 C 4.877424 4.314681 7.252689 5.542763 5.040440 26 C 9.117287 9.143842 2.509713 10.483656 10.510480 27 C 8.133878 7.595236 2.481094 9.431000 8.962473 28 C 10.316550 10.141572 3.778457 11.674546 11.520302 29 C 9.454925 8.764032 3.760549 10.735075 10.120851 30 C 10.473381 9.976691 4.270777 11.794214 11.348868 31 C 11.819978 11.195620 5.699072 13.126107 12.557720 32 H 2.736682 3.856226 4.305583 3.967578 4.822955 33 H 4.135617 4.487368 3.628911 5.466149 5.742812 34 H 2.891523 4.123768 4.787422 4.167558 5.117464 35 H 4.548026 3.839388 4.089583 5.566252 4.988446 36 H 3.346978 3.002522 5.342225 4.128545 3.842473 37 H 4.527341 4.630583 4.294430 5.488984 5.574075 38 H 4.015313 2.893672 4.928854 5.069001 4.213312 39 H 3.351918 1.084164 6.606319 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410888 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676721 4.781602 7.099794 4.361668 5.342903 43 H 7.572974 8.328510 2.219775 8.915379 9.581941 44 H 5.763282 4.862501 7.957094 6.323623 5.493069 45 H 9.229266 9.525608 2.744174 10.600426 10.868402 46 H 7.384641 6.650065 2.668756 8.634099 8.002291 47 H 11.240570 11.164889 4.653918 12.608477 12.543407 48 H 9.804361 8.857208 4.628125 11.028201 10.178698 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039551 8.844996 0.000000 24 C 7.829487 2.537077 9.800741 0.000000 25 C 2.089262 7.654308 5.589874 7.957186 0.000000 26 C 8.832812 3.023225 11.093424 1.402929 9.031050 27 C 8.047391 3.775617 9.772199 1.402359 7.829113 28 C 9.883752 4.406632 12.200190 2.424391 9.869804 29 C 9.185819 4.956929 11.006864 2.425270 8.778240 30 C 10.048620 5.215271 12.166159 2.801318 9.758633 31 C 11.280688 6.619937 13.437484 4.229632 10.842404 32 H 4.931890 4.210330 4.841159 5.685562 6.023751 33 H 3.201081 3.814178 6.125396 4.662906 3.870504 34 H 2.644240 4.596462 5.107482 6.057221 4.134350 35 H 6.395060 4.866626 5.723281 4.890083 6.515649 36 H 6.130167 5.780578 4.312111 6.390232 6.560755 37 H 6.992281 4.638624 5.929269 5.349245 7.579683 38 H 3.676275 5.656397 5.115818 5.627093 3.138939 39 H 4.673776 7.271874 3.372226 7.419973 4.258820 40 H 5.013290 8.508964 2.162165 9.982555 6.291775 41 H 5.752769 9.428327 2.144642 9.837115 5.505495 42 H 1.081205 6.933274 5.137587 8.217421 3.149046 43 H 7.602574 1.080620 9.816392 2.947119 8.460698 44 H 3.135031 8.473566 6.176476 8.521375 1.081467 45 H 8.944338 2.725136 11.329621 2.165027 9.367718 46 H 7.483547 4.041560 8.876587 2.146432 7.166125 47 H 10.712034 5.065679 13.185180 3.407463 10.756244 48 H 9.546101 5.899337 11.167639 3.408631 8.920548 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137002 8.074139 7.515956 8.388963 33 H 5.702602 5.025458 6.817197 6.259812 7.062625 34 H 7.053653 6.555578 8.283068 7.862066 8.645640 35 H 6.244822 4.653616 7.180603 5.842780 7.012817 36 H 7.699446 6.337517 8.754487 7.578657 8.706198 37 H 6.537382 5.502622 7.626061 6.756049 7.725638 38 H 6.922984 5.327162 7.787119 6.403076 7.564541 39 H 8.795960 7.039743 9.685864 8.116165 9.387699 40 H 11.140782 10.253872 12.380385 11.585392 12.589260 41 H 11.208759 9.502708 12.145380 10.583295 11.865235 42 H 9.154090 8.592038 10.284763 9.786205 10.577777 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592907 8.246421 10.320272 9.076145 10.086549 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382946 3.255844 0.000000 34 H 10.009865 2.600634 1.779359 0.000000 35 H 8.253051 3.058782 4.262320 4.741963 0.000000 36 H 9.983780 2.497215 4.715092 4.522283 1.776201 37 H 9.031892 2.474115 4.856191 4.871233 1.774238 38 H 8.735374 4.031689 2.595584 3.460929 3.485534 39 H 10.537985 4.316358 4.524811 4.583186 3.536928 40 H 13.947820 4.492465 6.144168 4.647941 6.436506 41 H 13.011046 5.802916 6.595919 6.117681 5.550413 42 H 11.855703 4.892660 3.584230 2.543386 6.828129 43 H 6.630503 5.142564 4.653862 5.377231 5.923071 44 H 11.074535 6.955244 4.764881 5.186566 7.110755 45 H 4.579417 6.841226 5.856654 7.034496 6.728124 46 H 4.595268 5.568566 4.592386 6.086649 3.763712 47 H 2.674670 8.952493 7.678872 9.101189 8.210626 48 H 2.674656 8.044177 6.784522 8.412410 6.042095 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982949 4.816763 0.000000 39 H 3.162304 4.703724 2.407471 0.000000 40 H 4.931344 6.133352 6.047616 4.950174 0.000000 41 H 4.514432 6.282044 4.762394 2.499009 4.299208 42 H 6.394130 7.165900 4.506792 5.344416 4.653003 43 H 6.815868 5.598942 6.650987 8.332526 9.348828 44 H 7.244221 8.325857 3.662485 4.640537 7.107510 45 H 8.026949 6.782015 7.417696 9.289819 11.168931 46 H 5.484483 4.851502 4.468788 6.039672 9.508444 47 H 9.750019 8.557621 8.798355 10.735794 13.276515 48 H 7.809859 7.144096 6.524193 8.104389 11.935758 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473563 7.597265 0.000000 44 H 5.767379 4.166331 9.282252 0.000000 45 H 11.639420 9.143822 2.246339 10.010976 0.000000 46 H 8.494620 8.087880 4.795980 7.560219 4.296988 47 H 13.190845 11.066414 4.697616 11.212208 2.451832 48 H 10.536110 10.232552 6.345081 9.104573 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967033728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1906. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000533 -0.000002878 -0.000001930 2 9 0.000000318 -0.000002234 -0.000000685 3 9 -0.000000092 0.000001168 -0.000000190 4 8 -0.000000159 0.000001285 0.000000520 5 7 -0.000000318 -0.000001068 0.000003169 6 7 0.000000169 -0.000000162 -0.000001390 7 7 0.000000056 0.000000328 0.000003089 8 7 -0.000000007 -0.000001494 0.000005026 9 7 -0.000000182 0.000002491 -0.000000078 10 6 0.000000010 -0.000000043 0.000000135 11 6 0.000000029 -0.000000339 -0.000001662 12 6 0.000000148 -0.000001461 0.000001203 13 6 -0.000000000 0.000000349 0.000000077 14 6 0.000000046 0.000001001 -0.000002641 15 6 0.000000174 -0.000000985 -0.000001441 16 6 -0.000000034 -0.000000835 -0.000000417 17 6 -0.000000198 0.000001773 0.000000290 18 6 0.000000117 -0.000001055 -0.000001253 19 6 0.000000138 -0.000000544 -0.000000510 20 6 -0.000000332 0.000002061 0.000000245 21 6 -0.000000137 -0.000001561 0.000003472 22 6 0.000000344 -0.000002604 -0.000001646 23 6 -0.000000109 0.000000864 -0.000000004 24 6 0.000000105 -0.000000297 -0.000001127 25 6 -0.000000494 0.000000355 0.000004793 26 6 0.000000326 -0.000001100 -0.000001123 27 6 -0.000000016 0.000001269 -0.000000857 28 6 0.000000165 -0.000000314 -0.000001188 29 6 0.000000037 0.000001941 -0.000000271 30 6 0.000000065 0.000001199 -0.000000632 31 6 -0.000000771 0.000001697 0.000000008 32 1 0.000000266 -0.000001289 -0.000001966 33 1 0.000000112 -0.000001364 0.000001330 34 1 0.000000241 -0.000002350 0.000000781 35 1 -0.000000100 0.000001921 -0.000002244 36 1 -0.000000007 0.000001434 -0.000002685 37 1 0.000000141 0.000000682 -0.000003795 38 1 -0.000000288 0.000001469 0.000001678 39 1 -0.000000336 0.000002678 0.000000583 40 1 0.000000246 -0.000001472 -0.000000784 41 1 -0.000000408 0.000003209 0.000000480 42 1 0.000000252 -0.000002868 0.000003004 43 1 0.000000502 -0.000003462 -0.000001864 44 1 -0.000000419 0.000001010 0.000005594 45 1 0.000000359 -0.000002306 -0.000001428 46 1 -0.000000205 0.000001833 -0.000000602 47 1 0.000000113 -0.000001048 -0.000000979 48 1 -0.000000400 0.000003115 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005594 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000523 RMS 0.000000075 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 75 DE= 1.05D-11 DEPred=-4.48D-11 R=-2.33D-01 Trust test=-2.33D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00039 0.00173 0.00289 0.00310 0.00486 Eigenvalues --- 0.00566 0.00993 0.01245 0.01495 0.01520 Eigenvalues --- 0.01810 0.01946 0.01963 0.02064 0.02078 Eigenvalues --- 0.02118 0.02138 0.02162 0.02173 0.02185 Eigenvalues --- 0.02208 0.02214 0.02220 0.02240 0.02253 Eigenvalues --- 0.02268 0.02277 0.02290 0.02295 0.02474 Eigenvalues --- 0.02520 0.02717 0.02950 0.03906 0.04612 Eigenvalues --- 0.04899 0.04972 0.05553 0.05613 0.05668 Eigenvalues --- 0.05787 0.05899 0.06406 0.06720 0.07159 Eigenvalues --- 0.07475 0.08214 0.08982 0.09418 0.12430 Eigenvalues --- 0.13923 0.14805 0.15121 0.15545 0.15978 Eigenvalues --- 0.15994 0.16000 0.16005 0.16011 0.16030 Eigenvalues --- 0.16057 0.16094 0.16224 0.16748 0.16974 Eigenvalues --- 0.17844 0.18753 0.20398 0.21614 0.21981 Eigenvalues --- 0.22679 0.22851 0.23318 0.23841 0.24048 Eigenvalues --- 0.24226 0.24485 0.24858 0.24942 0.24971 Eigenvalues --- 0.25132 0.25840 0.26059 0.26613 0.27434 Eigenvalues --- 0.28591 0.29345 0.30315 0.30683 0.31511 Eigenvalues --- 0.31971 0.33007 0.34073 0.34455 0.34483 Eigenvalues --- 0.34542 0.34569 0.34803 0.35202 0.35396 Eigenvalues --- 0.35413 0.35424 0.35483 0.35527 0.35592 Eigenvalues --- 0.35645 0.35827 0.35928 0.36104 0.36540 Eigenvalues --- 0.36940 0.41211 0.41978 0.42611 0.42929 Eigenvalues --- 0.43113 0.44036 0.45480 0.45870 0.46339 Eigenvalues --- 0.46600 0.47201 0.47421 0.47686 0.47935 Eigenvalues --- 0.48901 0.49696 0.50155 0.50504 0.52504 Eigenvalues --- 0.53321 0.54444 0.56729 0.57241 0.61572 Eigenvalues --- 0.63359 0.66303 1.26729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-7.41231796D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46278 0.53722 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 -0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00047 0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 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2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81054 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73050 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 -0.00000 0.00000 0.00000 3.10535 D9 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 -0.00000 0.00001 0.00001 -0.98479 D11 1.10153 0.00000 -0.00000 0.00001 0.00001 1.10153 D12 -3.12226 -0.00000 -0.00000 0.00001 0.00001 -3.12226 D13 2.11188 -0.00000 -0.00000 0.00001 0.00001 2.11189 D14 -2.08498 0.00000 -0.00000 0.00001 0.00001 -2.08498 D15 -0.02559 -0.00000 -0.00000 0.00001 0.00001 -0.02558 D16 -0.00528 0.00000 0.00000 -0.00000 0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 -0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 -0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 -0.00000 0.00000 0.00000 -3.13756 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 -0.00000 -0.00000 0.00001 0.00001 -0.92398 D31 1.24451 0.00000 -0.00000 0.00001 0.00001 1.24452 D32 -2.99044 -0.00000 -0.00000 0.00001 0.00001 -2.99043 D33 -2.99452 -0.00000 -0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 -0.00000 0.00001 0.00001 -0.82601 D35 1.22222 -0.00000 -0.00000 0.00001 0.00001 1.22223 D36 1.17262 0.00000 -0.00000 0.00001 0.00001 1.17263 D37 -2.94207 0.00000 -0.00000 0.00001 0.00001 -2.94206 D38 -0.89383 -0.00000 -0.00000 0.00001 0.00001 -0.89382 D39 1.16669 0.00000 -0.00000 0.00000 0.00000 1.16669 D40 -0.91782 -0.00000 -0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 -0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 -0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 -0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 -0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 -0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 -0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 -0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 -0.00000 0.00001 0.00000 -3.09561 D49 0.04995 -0.00000 -0.00000 0.00001 0.00000 0.04996 D50 1.12694 -0.00000 -0.00000 0.00001 0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00001 0.00000 -2.01067 D52 -0.98606 0.00000 -0.00000 0.00001 0.00000 -0.98606 D53 2.15951 0.00000 -0.00000 0.00001 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 -0.00000 0.00000 0.00000 3.11140 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 -0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 0.00000 0.00000 1.06340 D62 -1.02534 -0.00000 -0.00000 0.00000 0.00000 -1.02533 D63 1.91788 -0.00000 -0.00001 0.00002 0.00001 1.91789 D64 -1.25101 -0.00000 -0.00001 0.00002 0.00001 -1.25100 D65 -2.18515 -0.00000 -0.00001 0.00002 0.00001 -2.18514 D66 0.92914 -0.00000 -0.00001 0.00002 0.00001 0.92915 D67 -0.12002 -0.00000 -0.00001 0.00002 0.00001 -0.12001 D68 2.99427 -0.00000 -0.00001 0.00002 0.00001 2.99428 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 -0.00000 0.00000 0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 -0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00001 3.13857 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11889 -0.00000 -0.00003 -0.00002 -0.00005 -3.11894 D90 0.02294 -0.00000 -0.00003 -0.00001 -0.00005 0.02290 D91 0.02155 -0.00000 -0.00003 -0.00002 -0.00005 0.02150 D92 -3.11980 -0.00000 -0.00003 -0.00001 -0.00005 -3.11985 D93 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00001 0.00199 D103 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00001 -3.13984 D105 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.294210D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701398 2.561187 2 9 0 -3.564265 -1.136293 1.728147 3 9 0 -6.998731 -1.092917 -1.443923 4 8 0 -0.864813 0.296750 -1.249740 5 7 0 -2.135882 2.031926 0.742678 6 7 0 1.551020 -1.019912 0.226954 7 7 0 -1.833854 2.740140 -0.365705 8 7 0 -3.515674 3.729794 0.759759 9 7 0 8.659666 0.910949 -1.678098 10 6 0 -1.554961 -0.206881 -0.135093 11 6 0 -0.884066 -1.560077 0.255040 12 6 0 -1.434250 0.798755 1.032650 13 6 0 -3.029956 -0.450571 -0.476176 14 6 0 -0.801543 -2.504390 -0.945386 15 6 0 0.479742 -1.381708 0.865172 16 6 0 -3.962327 -0.899068 0.459800 17 6 0 -3.507834 -0.232053 -1.769784 18 6 0 2.650980 -0.965557 1.052778 19 6 0 -5.296981 -1.122464 0.166619 20 6 0 -4.838927 -0.442351 -2.115215 21 6 0 -3.140127 2.632429 1.397433 22 6 0 2.402168 -1.304294 2.359819 23 6 0 -5.712417 -0.884548 -1.134634 24 6 0 3.947835 -0.566670 0.488032 25 6 0 -2.691168 3.746060 -0.312326 26 6 0 5.110760 -0.517887 1.271254 27 6 0 4.033814 -0.223814 -0.869049 28 6 0 6.322873 -0.138922 0.720191 29 6 0 5.241068 0.156668 -1.431933 30 6 0 6.395027 0.201315 -0.638392 31 6 0 7.643423 0.592531 -1.211574 32 1 0 -1.525323 -2.012134 1.017937 33 1 0 -0.377101 1.029832 1.187010 34 1 0 -1.850460 0.392196 1.954313 35 1 0 -0.146618 -2.086719 -1.711488 36 1 0 -1.792532 -2.664961 -1.377581 37 1 0 -0.401295 -3.472337 -0.633006 38 1 0 -1.066618 1.250608 -1.305557 39 1 0 -2.801704 0.105735 -2.519911 40 1 0 -5.984014 -1.469531 0.929097 41 1 0 -5.197467 -0.269597 -3.123642 42 1 0 -3.552802 2.246303 2.319176 43 1 0 3.084785 -1.344071 3.196593 44 1 0 -2.712573 4.514152 -1.073343 45 1 0 5.075952 -0.779005 2.323681 46 1 0 3.135662 -0.260206 -1.475033 47 1 0 7.215946 -0.105065 1.334890 48 1 0 5.296529 0.420075 -2.482846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596238 4.267138 6.292363 0.000000 5 N 5.057334 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332286 8.711797 3.122575 4.813827 7 N 5.913840 4.733421 6.521567 2.773213 1.349556 8 N 7.137530 4.961748 6.344009 4.780266 2.187893 9 N 9.346055 12.853724 15.787835 9.553871 11.120280 10 C 3.849578 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417588 2.906504 14 C 3.917919 4.080699 6.375417 2.818336 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388143 5.656422 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133872 4.647155 21 C 5.939222 3.806906 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124980 5.859983 23 C 7.489814 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128194 5.189116 6.620359 25 C 7.055341 5.363134 6.576572 4.013983 2.087973 26 C 4.698443 8.709033 12.423471 6.536552 7.700309 27 C 4.972833 8.081390 11.081646 4.940897 6.763961 28 C 6.072931 9.988305 13.529916 7.465472 8.732905 29 C 6.289789 9.444138 12.303426 6.110205 7.916117 30 C 6.761423 10.323624 13.480232 7.286160 8.833736 31 C 8.185746 11.715079 14.740672 8.513462 10.076000 32 H 2.767334 2.329975 6.071566 3.302964 4.099143 33 H 3.258797 3.891394 7.434639 2.590950 2.072422 34 H 3.393685 2.307501 6.344941 3.353590 2.058698 35 H 4.382838 4.941125 6.928975 2.531785 5.190697 36 H 4.786441 3.888626 5.438772 3.106241 5.164700 37 H 3.829625 4.586559 7.060126 3.847235 5.932807 38 H 5.193114 4.597706 6.379751 0.976568 2.439068 39 H 6.457736 4.491118 4.495504 2.324084 3.846819 40 H 6.933462 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754382 5.442310 42 H 5.844864 3.433861 6.098010 4.874751 2.130485 43 H 2.445343 6.812442 11.102917 6.169399 6.683892 44 H 7.989783 6.364060 7.067369 4.607799 3.129209 45 H 4.428954 8.668084 12.652721 7.015645 7.900092 46 H 4.904740 7.477761 10.168593 4.045337 6.161273 47 H 6.771440 10.836561 14.517393 8.493553 9.611147 48 H 7.113938 9.933199 12.431490 6.284736 8.260921 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965269 2.252688 0.000000 9 N 7.608568 10.732301 12.732947 0.000000 10 C 3.230978 2.969157 4.488047 10.390815 0.000000 11 C 2.494436 4.447391 5.929826 10.046184 1.559950 12 C 3.587274 2.425707 3.605244 10.452171 1.545800 13 C 4.669463 3.409326 4.386218 11.829862 1.533406 14 C 3.018709 5.376504 7.009927 10.085429 2.550051 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519584 4.296008 4.660025 12.929094 2.574573 17 C 5.495425 3.688845 4.700519 12.221413 2.546873 18 C 1.376535 5.988156 7.756275 6.861725 4.435827 19 C 6.849034 5.215010 5.202815 14.224126 3.864199 20 C 6.830136 4.713756 5.236724 13.573301 3.841973 21 C 6.059412 2.196954 1.323584 12.314930 3.594867 22 C 2.313965 6.459861 7.932407 7.769708 4.804974 23 C 7.391195 5.364035 5.450373 14.493997 4.329291 24 C 2.453225 6.715041 8.616113 5.392294 5.549639 25 C 6.403239 1.322767 1.352568 11.778991 4.116809 26 C 3.743573 7.843598 9.629111 4.830630 6.819558 27 C 2.828297 6.593019 8.676335 4.831227 5.636789 28 C 4.877500 8.717818 10.571922 3.509220 7.924418 29 C 4.213396 7.606950 9.708309 3.509466 6.928201 30 C 5.069973 8.615942 10.612586 2.590977 7.976355 31 C 6.464265 9.754306 11.758147 1.162663 9.295598 32 H 3.327768 4.959210 6.082589 10.933756 2.142264 33 H 2.973350 2.730971 4.162088 9.480831 2.159808 34 H 4.067909 3.300848 3.916562 11.132217 2.193589 35 H 2.788836 5.287387 7.161663 9.302568 2.828823 36 H 4.057099 5.499156 6.959191 11.051058 2.764484 37 H 3.250454 6.381108 7.969306 10.119607 3.498866 38 H 3.788915 1.921114 4.050898 9.739341 1.932030 39 H 5.268639 3.537998 4.939615 11.520418 2.709143 40 H 7.581022 6.051584 5.757982 15.063251 4.726869 41 H 7.571760 5.289483 5.822745 13.982255 4.712028 42 H 6.410503 3.226026 2.152651 12.919201 4.004112 43 H 3.358015 7.318726 8.674579 7.741255 5.824137 44 H 7.105973 2.102384 2.149524 11.944732 4.950609 45 H 4.108460 8.207472 9.828080 5.631446 7.095203 46 H 2.446427 5.910056 8.071843 5.650440 4.878547 47 H 5.844301 9.637743 11.410723 3.492092 8.893820 48 H 4.842048 7.791492 9.956086 3.492745 7.269659 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449978 5.905586 4.275579 2.218705 19 C 4.435441 4.400203 2.450311 4.832726 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571903 6.187058 4.756929 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579232 7.045051 5.325977 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169019 6.680392 8.326422 6.619291 4.728364 27 C 5.218689 5.878931 7.078320 5.346731 4.120640 28 C 7.360436 7.819835 9.434185 7.689401 5.975594 29 C 6.581060 7.144670 8.348177 6.620506 5.505771 30 C 7.542275 8.027882 9.448893 7.694524 6.305336 31 C 8.916431 9.353246 10.749414 8.998846 7.715493 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145097 5.084899 3.426300 5.607372 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919246 6.387165 5.615870 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481072 4.457969 5.010570 7.275186 6.979246 45 H 6.356978 6.821937 8.582122 6.943248 4.859594 46 H 4.565197 5.319207 6.248904 4.562726 3.713251 47 H 8.300201 8.702536 10.410469 8.673900 6.872184 48 H 7.043918 7.602993 8.609014 6.935616 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286225 6.826508 4.501793 4.967785 22 C 6.654402 7.289132 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797224 1.469654 9.267083 9.165126 25 C 4.877420 4.314685 7.252682 5.542758 5.040442 26 C 9.117272 9.143838 2.509713 10.483644 10.510478 27 C 8.133884 7.595252 2.481095 9.431008 8.962489 28 C 10.316538 10.141571 3.778457 11.674536 11.520302 29 C 9.454930 8.764048 3.760550 10.735083 10.120869 30 C 10.473377 9.976698 4.270777 11.794213 11.348878 31 C 11.819974 11.195628 5.699072 13.126107 12.557731 32 H 2.736681 3.856220 4.305582 3.967576 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167560 5.117467 35 H 4.548037 3.839396 4.089586 5.566265 4.988457 36 H 3.346993 3.002520 5.342229 4.128560 3.842476 37 H 4.527348 4.630582 4.294437 5.488992 5.574076 38 H 4.015311 2.893670 4.928860 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781617 7.099769 4.361680 5.342921 43 H 7.572968 8.328512 2.219775 8.915371 9.581941 44 H 5.763277 4.862502 7.957091 6.323615 5.493068 45 H 9.229244 9.525597 2.744174 10.600406 10.868393 46 H 7.384657 6.650091 2.668757 8.634116 8.002316 47 H 11.240552 11.164882 4.653918 12.608461 12.543403 48 H 9.804373 8.857231 4.628126 11.028216 10.178723 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039561 8.844992 0.000000 24 C 7.829460 2.537077 9.800743 0.000000 25 C 2.089262 7.654313 5.589872 7.957171 0.000000 26 C 8.832754 3.023224 11.093417 1.402930 9.031005 27 C 8.047390 3.775618 9.772212 1.402359 7.829127 28 C 9.883694 4.406631 12.200187 2.424391 9.869758 29 C 9.185811 4.956929 11.006878 2.425270 8.778247 30 C 10.048585 5.215271 12.166165 2.801318 9.758610 31 C 11.280650 6.619936 13.437491 4.229631 10.842379 32 H 4.931894 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814179 6.125397 4.662881 3.870505 34 H 2.644239 4.596450 5.107484 6.057196 4.134350 35 H 6.395064 4.866624 5.723294 4.890090 6.515650 36 H 6.130176 5.780577 4.312122 6.390238 6.560754 37 H 6.992285 4.638622 5.929275 5.349258 7.579683 38 H 3.676279 5.656410 5.115815 5.627095 3.138941 39 H 4.673789 7.271879 3.372226 7.419981 4.258828 40 H 5.013293 8.508955 2.162165 9.982550 6.291769 41 H 5.752784 9.428329 2.144642 9.837123 5.505500 42 H 1.081205 6.933258 5.137604 8.217388 3.149046 43 H 7.602569 1.080620 9.816387 2.947119 8.460708 44 H 3.135031 8.473575 6.176470 8.521365 1.081467 45 H 8.944259 2.725134 11.329607 2.165027 9.367652 46 H 7.483576 4.041561 8.876608 2.146432 7.166170 47 H 10.711958 5.065678 13.185171 3.407462 10.756180 48 H 9.546112 5.899337 11.167660 3.408630 8.920574 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702557 5.025453 6.817152 6.259800 7.062595 34 H 7.053609 6.555571 8.283025 7.862054 8.645612 35 H 6.244838 4.653614 7.180619 5.842781 7.012827 36 H 7.699460 6.337516 8.754502 7.578659 8.706208 37 H 6.537411 5.502618 7.626089 6.756051 7.725655 38 H 6.922971 5.327182 7.787106 6.403091 7.564540 39 H 8.795960 7.039762 9.685867 8.116185 9.387710 40 H 11.140768 10.253878 12.380372 11.585398 12.589257 41 H 11.208760 9.502728 12.145385 10.583317 11.865250 42 H 9.154026 8.592031 10.284698 9.786192 10.577735 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592866 8.246441 10.320229 9.076158 10.086531 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409392 2.159078 48 H 3.873958 2.147879 3.409590 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382914 3.255850 0.000000 34 H 10.009835 2.600638 1.779359 0.000000 35 H 8.253062 3.058782 4.262311 4.741961 0.000000 36 H 9.983790 2.497216 4.715089 4.522288 1.776201 37 H 9.031909 2.474114 4.856189 4.871233 1.774238 38 H 8.735371 4.031689 2.595585 3.460930 3.485531 39 H 10.537997 4.316351 4.524811 4.583188 3.536931 40 H 13.947817 4.492464 6.144168 4.647942 6.436521 41 H 13.011062 5.802909 6.595920 6.117684 5.550423 42 H 11.855658 4.892666 3.584226 2.543385 6.828134 43 H 6.630501 5.142562 4.653869 5.377222 5.923068 44 H 11.074514 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841229 5.856595 7.034438 6.728145 46 H 4.595268 5.568566 4.592403 6.086661 3.763697 47 H 2.674669 8.952495 7.678817 9.101136 8.210647 48 H 2.674656 8.044178 6.784522 8.412408 6.042091 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162293 4.703718 2.407470 0.000000 40 H 4.931363 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282044 4.762391 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344432 4.653013 43 H 6.815866 5.598937 6.651004 8.332533 9.348817 44 H 7.244218 8.325857 3.662487 4.640543 7.107500 45 H 8.026970 6.782055 7.417672 9.289812 11.168909 46 H 5.484472 4.851480 4.468829 6.039701 9.508459 47 H 9.750038 8.557658 8.798334 10.735792 13.276497 48 H 7.809856 7.144087 6.524219 8.104416 11.935771 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473565 7.597250 0.000000 44 H 5.767380 4.166331 9.282267 0.000000 45 H 11.639415 9.143736 2.246335 10.010914 0.000000 46 H 8.494648 8.087902 4.795981 7.560270 4.296988 47 H 13.190846 11.066332 4.697613 11.212147 2.451832 48 H 10.536139 10.232556 6.345081 9.104607 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968415443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3019 2450. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000465 -0.000002923 -0.000001913 2 9 0.000000338 -0.000002222 -0.000000722 3 9 -0.000000145 0.000001161 -0.000000193 4 8 -0.000000164 0.000001415 0.000000581 5 7 0.000000111 -0.000001020 0.000002414 6 7 0.000000021 -0.000000181 -0.000001284 7 7 -0.000000400 0.000000272 0.000003732 8 7 -0.000000351 -0.000000859 0.000004741 9 7 -0.000000217 0.000002484 -0.000000074 10 6 -0.000000069 0.000000149 0.000000058 11 6 0.000000220 -0.000000422 -0.000001466 12 6 0.000000049 -0.000001245 0.000001254 13 6 -0.000000044 0.000000272 0.000000033 14 6 0.000000033 0.000001030 -0.000002643 15 6 0.000000164 -0.000000966 -0.000001559 16 6 0.000000216 -0.000000776 -0.000000416 17 6 -0.000000275 0.000001767 0.000000307 18 6 0.000000317 -0.000001088 -0.000001384 19 6 0.000000070 -0.000000586 -0.000000400 20 6 -0.000000179 0.000002096 0.000000241 21 6 0.000000130 -0.000001976 0.000003582 22 6 0.000000366 -0.000002481 -0.000001723 23 6 -0.000000130 0.000000888 -0.000000179 24 6 0.000000057 -0.000000323 -0.000001067 25 6 -0.000000099 0.000000006 0.000004691 26 6 0.000000219 -0.000001142 -0.000001123 27 6 -0.000000132 0.000001240 -0.000000665 28 6 0.000000154 -0.000000432 -0.000000875 29 6 -0.000000243 0.000001987 -0.000000498 30 6 -0.000000060 0.000001137 -0.000000522 31 6 -0.000000306 0.000001843 -0.000000183 32 1 0.000000268 -0.000001260 -0.000002003 33 1 0.000000060 -0.000001431 0.000001333 34 1 0.000000249 -0.000002369 0.000000791 35 1 -0.000000105 0.000001899 -0.000002261 36 1 -0.000000010 0.000001430 -0.000002690 37 1 0.000000136 0.000000669 -0.000003797 38 1 -0.000000253 0.000001335 0.000001704 39 1 -0.000000389 0.000002666 0.000000621 40 1 0.000000198 -0.000001487 -0.000000743 41 1 -0.000000413 0.000003191 0.000000507 42 1 0.000000119 -0.000002940 0.000003239 43 1 0.000000517 -0.000003468 -0.000001820 44 1 -0.000000468 0.000001032 0.000005639 45 1 0.000000370 -0.000002343 -0.000001512 46 1 -0.000000184 0.000001886 -0.000000628 47 1 0.000000173 -0.000001087 -0.000000985 48 1 -0.000000384 0.000003174 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000042 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 76 DE= -2.82D-11 DEPred=-2.29D-11 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00183 0.00270 0.00306 0.00474 Eigenvalues --- 0.00540 0.00987 0.01229 0.01498 0.01502 Eigenvalues --- 0.01810 0.01920 0.01955 0.02063 0.02079 Eigenvalues --- 0.02119 0.02138 0.02162 0.02173 0.02184 Eigenvalues --- 0.02204 0.02214 0.02218 0.02239 0.02251 Eigenvalues --- 0.02268 0.02277 0.02291 0.02294 0.02473 Eigenvalues --- 0.02520 0.02719 0.02933 0.03917 0.04691 Eigenvalues --- 0.04853 0.04948 0.05496 0.05605 0.05611 Eigenvalues --- 0.05670 0.05889 0.06428 0.06708 0.07085 Eigenvalues --- 0.07457 0.08207 0.08992 0.09420 0.12349 Eigenvalues --- 0.13941 0.14710 0.15063 0.15553 0.15981 Eigenvalues --- 0.15993 0.16001 0.16007 0.16011 0.16030 Eigenvalues --- 0.16057 0.16095 0.16218 0.16760 0.16956 Eigenvalues --- 0.17776 0.18564 0.20284 0.21540 0.21987 Eigenvalues --- 0.22634 0.22813 0.23330 0.23826 0.24009 Eigenvalues --- 0.24240 0.24488 0.24836 0.24938 0.24971 Eigenvalues --- 0.25113 0.25821 0.26020 0.26631 0.27380 Eigenvalues --- 0.28471 0.29324 0.29528 0.30629 0.31364 Eigenvalues --- 0.32012 0.33008 0.34072 0.34451 0.34474 Eigenvalues --- 0.34542 0.34573 0.34798 0.35139 0.35339 Eigenvalues --- 0.35414 0.35427 0.35481 0.35528 0.35579 Eigenvalues --- 0.35625 0.35811 0.35943 0.36076 0.36584 Eigenvalues --- 0.36839 0.41278 0.41967 0.42532 0.42909 Eigenvalues --- 0.43142 0.43969 0.45338 0.45852 0.46283 Eigenvalues --- 0.46577 0.47165 0.47418 0.47667 0.47927 Eigenvalues --- 0.48828 0.49436 0.50067 0.50576 0.52136 Eigenvalues --- 0.53261 0.54436 0.56695 0.57174 0.61550 Eigenvalues --- 0.63421 0.66297 1.26787 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-2.02366584D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70084 0.29916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001780 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.823639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701364 2.561198 2 9 0 -3.564270 -1.136306 1.728141 3 9 0 -6.998721 -1.092931 -1.443946 4 8 0 -0.864809 0.296763 -1.249726 5 7 0 -2.135899 2.031927 0.742688 6 7 0 1.551024 -1.019908 0.226958 7 7 0 -1.833862 2.740148 -0.365689 8 7 0 -3.515702 3.729786 0.759760 9 7 0 8.659675 0.910909 -1.678119 10 6 0 -1.554962 -0.206874 -0.135085 11 6 0 -0.884063 -1.560068 0.255048 12 6 0 -1.434263 0.798759 1.032661 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801537 -2.504381 -0.945378 15 6 0 0.479745 -1.381694 0.865179 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507827 -0.232046 -1.769786 18 6 0 2.650983 -0.965546 1.052780 19 6 0 -5.296978 -1.122479 0.166604 20 6 0 -4.838917 -0.442350 -2.115224 21 6 0 -3.140155 2.632421 1.397433 22 6 0 2.402170 -1.304265 2.359826 23 6 0 -5.712410 -0.884558 -1.134650 24 6 0 3.947840 -0.566668 0.488030 25 6 0 -2.691184 3.746062 -0.312316 26 6 0 5.110769 -0.517898 1.271246 27 6 0 4.033816 -0.223811 -0.869050 28 6 0 6.322883 -0.138943 0.720179 29 6 0 5.241070 0.156662 -1.431939 30 6 0 6.395033 0.201297 -0.638403 31 6 0 7.643431 0.592501 -1.211591 32 1 0 -1.525318 -2.012127 1.017945 33 1 0 -0.377116 1.029841 1.187029 34 1 0 -1.850477 0.392196 1.954321 35 1 0 -0.146614 -2.086708 -1.711480 36 1 0 -1.792526 -2.664956 -1.377571 37 1 0 -0.401285 -3.472326 -0.632998 38 1 0 -1.066616 1.250621 -1.305540 39 1 0 -2.801695 0.105749 -2.519908 40 1 0 -5.984012 -1.469554 0.929077 41 1 0 -5.197454 -0.269592 -3.123651 42 1 0 -3.552838 2.246288 2.319170 43 1 0 3.084787 -1.344032 3.196601 44 1 0 -2.712585 4.514157 -1.073330 45 1 0 5.075964 -0.779020 2.323673 46 1 0 3.135660 -0.260193 -1.475030 47 1 0 7.215960 -0.105097 1.334873 48 1 0 5.296529 0.420070 -2.482852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596227 4.267137 6.292364 0.000000 5 N 5.057322 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332291 8.711796 3.122574 4.813842 7 N 5.913823 4.733426 6.521572 2.773214 1.349556 8 N 7.137519 4.961751 6.344001 4.780263 2.187893 9 N 9.346055 12.853736 15.787830 9.553873 11.120314 10 C 3.849572 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080689 6.375410 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016267 4.302256 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254170 9.968283 4.388138 5.656434 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647151 21 C 5.939214 3.806908 6.069614 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124969 5.859982 23 C 7.489818 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635060 11.128193 5.189113 6.620379 25 C 7.055326 5.363139 6.576573 4.013981 2.087973 26 C 4.698443 8.709046 12.423473 6.536552 7.700336 27 C 4.972833 8.081395 11.081640 4.940894 6.763980 28 C 6.072931 9.988318 13.529917 7.465473 8.732936 29 C 6.289789 9.444145 12.303419 6.110204 7.916141 30 C 6.761423 10.323634 13.480229 7.286161 8.833766 31 C 8.185746 11.715090 14.740667 8.513464 10.076033 32 H 2.767336 2.329971 6.071571 3.302965 4.099140 33 H 3.258778 3.891393 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344938 3.353590 2.058699 35 H 4.382844 4.941116 6.928963 2.531789 5.190698 36 H 4.786446 3.888611 5.438763 3.106249 5.164699 37 H 3.829635 4.586549 7.060121 3.847238 5.932807 38 H 5.193098 4.597707 6.379754 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324086 3.846814 40 H 6.933469 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754384 5.442305 42 H 5.844860 3.433860 6.097995 4.874748 2.130485 43 H 2.445343 6.812450 11.102921 6.169387 6.683887 44 H 7.989766 6.364066 7.067372 4.607797 3.129209 45 H 4.428954 8.668099 12.652727 7.015645 7.900120 46 H 4.904740 7.477763 10.168584 4.045333 6.161284 47 H 6.771440 10.836577 14.517396 8.493555 9.611181 48 H 7.113938 9.933203 12.431479 6.284736 8.260943 6 7 8 9 10 6 N 0.000000 7 N 5.093790 0.000000 8 N 6.965284 2.252688 0.000000 9 N 7.608567 10.732330 12.732994 0.000000 10 C 3.230982 2.969158 4.488045 10.390823 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587289 2.425707 3.605244 10.452200 1.545800 13 C 4.669465 3.409329 4.386214 11.829865 1.533406 14 C 3.018704 5.376506 7.009924 10.085417 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519587 4.296013 4.660024 12.929100 2.574573 17 C 5.495424 3.688846 4.700509 12.221410 2.546873 18 C 1.376535 5.988160 7.756289 6.861725 4.435830 19 C 6.849035 5.215016 5.202812 14.224128 3.864198 20 C 6.830134 4.713759 5.236712 13.573296 3.841973 21 C 6.059429 2.196954 1.323584 12.314975 3.594864 22 C 2.313965 6.459851 7.932408 7.769708 4.804971 23 C 7.391195 5.364040 5.450366 14.493995 4.329291 24 C 2.453225 6.715053 8.616137 5.392294 5.549644 25 C 6.403250 1.322767 1.352568 11.779028 4.116809 26 C 3.743573 7.843616 9.629146 4.830629 6.819566 27 C 2.828297 6.593031 8.676357 4.831227 5.636792 28 C 4.877500 8.717841 10.571962 3.509220 7.924426 29 C 4.213395 7.606968 9.708338 3.509466 6.928207 30 C 5.069972 8.615965 10.612623 2.590977 7.976363 31 C 6.464264 9.754333 11.758190 1.162663 9.295606 32 H 3.327768 4.959209 6.082586 10.933754 2.142264 33 H 2.973370 2.730969 4.162089 9.480866 2.159808 34 H 4.067927 3.300848 3.916563 11.132249 2.193589 35 H 2.788831 5.287390 7.161661 9.302556 2.828823 36 H 4.057095 5.499160 6.959185 11.051047 2.764485 37 H 3.250444 6.381110 7.969303 10.119586 3.498866 38 H 3.788916 1.921114 4.050895 9.739351 1.932030 39 H 5.268637 3.537996 4.939602 11.520412 2.709143 40 H 7.581024 6.051591 5.757982 15.063255 4.726869 41 H 7.571757 5.289484 5.822731 13.982245 4.712028 42 H 6.410523 3.226026 2.152651 12.919251 4.004108 43 H 3.358015 7.318712 8.674577 7.741256 5.824133 44 H 7.105982 2.102384 2.149524 11.944767 4.950609 45 H 4.108460 8.207491 9.828117 5.631447 7.095211 46 H 2.446427 5.910062 8.071855 5.650439 4.878548 47 H 5.844301 9.637770 11.410769 3.492092 8.893829 48 H 4.842047 7.791510 9.956113 3.492745 7.269664 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449990 5.905587 4.275575 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609348 6.111026 5.431398 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938461 5.579251 7.045053 5.325971 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169018 6.680415 8.326428 6.619282 4.728364 27 C 5.218688 5.878948 7.078320 5.346724 4.120639 28 C 7.360435 7.819862 9.434190 7.689391 5.975594 29 C 6.581059 7.144691 8.348177 6.620498 5.505771 30 C 7.542274 8.027907 9.448896 7.694514 6.305336 31 C 8.916430 9.353274 10.749417 8.998835 7.715492 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829972 4.230684 3.124555 35 H 2.165274 4.185005 3.537876 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718730 38 H 3.220051 2.409674 2.727011 3.781537 3.745976 39 H 3.762000 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607362 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870333 3.919237 6.387159 5.615877 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979243 45 H 6.356977 6.821961 8.582129 6.943239 4.859594 46 H 4.565196 5.319219 6.248900 4.562722 3.713251 47 H 8.300200 8.702565 10.410476 8.673889 6.872184 48 H 7.043917 7.603013 8.609012 6.935608 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640175 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745211 4.286215 6.826525 4.501788 4.967773 22 C 6.654406 7.289130 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797222 1.469654 9.267086 9.165123 25 C 4.877424 4.314680 7.252689 5.542762 5.040439 26 C 9.117281 9.143839 2.509713 10.483651 10.510478 27 C 8.133885 7.595246 2.481094 9.431007 8.962482 28 C 10.316546 10.141571 3.778457 11.674543 11.520301 29 C 9.454932 8.764043 3.760549 10.735083 10.120861 30 C 10.473383 9.976696 4.270777 11.794216 11.348873 31 C 11.819980 11.195625 5.699072 13.126109 12.557726 32 H 2.736681 3.856225 4.305582 3.967578 4.822954 33 H 4.135617 4.487368 3.628909 5.466149 5.742812 34 H 2.891524 4.123768 4.787419 4.167558 5.117464 35 H 4.548027 3.839391 4.089584 5.566254 4.988449 36 H 3.346980 3.002523 5.342226 4.128547 3.842474 37 H 4.527341 4.630583 4.294431 5.488985 5.574076 38 H 4.015313 2.893672 4.928855 5.069001 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676722 4.781604 7.099791 4.361669 5.342904 43 H 7.572972 8.328509 2.219775 8.915377 9.581941 44 H 5.763281 4.862500 7.957094 6.323621 5.493068 45 H 9.229255 9.525600 2.744174 10.600416 10.868395 46 H 7.384655 6.650082 2.668757 8.634112 8.002306 47 H 11.240562 11.164884 4.653918 12.608470 12.543403 48 H 9.804372 8.857224 4.628125 11.028213 10.178713 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039552 8.844995 0.000000 24 C 7.829486 2.537077 9.800743 0.000000 25 C 2.089262 7.654306 5.589872 7.957187 0.000000 26 C 8.832790 3.023224 11.093420 1.402930 9.031030 27 C 8.047413 3.775618 9.772208 1.402359 7.829142 28 C 9.883735 4.406632 12.200189 2.424391 9.869788 29 C 9.185841 4.956929 11.006873 2.425270 8.778269 30 C 10.048622 5.215271 12.166163 2.801318 9.758639 31 C 11.280692 6.619936 13.437489 4.229631 10.842412 32 H 4.931890 4.210330 4.841159 5.685562 6.023751 33 H 3.201081 3.814176 6.125396 4.662905 3.870504 34 H 2.644240 4.596457 5.107482 6.057219 4.134350 35 H 6.395061 4.866626 5.723284 4.890084 6.515650 36 H 6.130168 5.780579 4.312113 6.390233 6.560755 37 H 6.992281 4.638625 5.929270 5.349246 7.579683 38 H 3.676276 5.656397 5.115818 5.627095 3.138940 39 H 4.673777 7.271874 3.372226 7.419977 4.258820 40 H 5.013290 8.508961 2.162165 9.982555 6.291774 41 H 5.752770 9.428328 2.144642 9.837118 5.505494 42 H 1.081205 6.933269 5.137589 8.217418 3.149046 43 H 7.602571 1.080620 9.816390 2.947119 8.460697 44 H 3.135031 8.473566 6.176474 8.521378 1.081467 45 H 8.944298 2.725135 11.329613 2.165027 9.367678 46 H 7.483590 4.041561 8.876600 2.146432 7.166177 47 H 10.712004 5.065678 13.185175 3.407463 10.756215 48 H 9.546138 5.899337 11.167652 3.408630 8.920595 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702585 5.025477 6.817184 6.259829 7.062627 34 H 7.053638 6.555592 8.283056 7.862078 8.645640 35 H 6.244830 4.653608 7.180609 5.842773 7.012818 36 H 7.699453 6.337510 8.754493 7.578651 8.706199 37 H 6.537395 5.502608 7.626071 6.756037 7.725638 38 H 6.922974 5.327182 7.787112 6.403095 7.564546 39 H 8.795958 7.039755 9.685864 8.116178 9.387705 40 H 11.140777 10.253878 12.380381 11.585399 12.589262 41 H 11.208757 9.502718 12.145380 10.583306 11.865241 42 H 9.154068 8.592058 10.284745 9.786225 10.577778 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592887 8.246452 10.320256 9.076177 10.086557 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382948 3.255845 0.000000 34 H 10.009865 2.600634 1.779359 0.000000 35 H 8.253051 3.058782 4.262319 4.741963 0.000000 36 H 9.983779 2.497216 4.715091 4.522283 1.776201 37 H 9.031890 2.474115 4.856191 4.871233 1.774238 38 H 8.735380 4.031689 2.595584 3.460929 3.485534 39 H 10.537992 4.316358 4.524811 4.583186 3.536930 40 H 13.947822 4.492465 6.144168 4.647941 6.436508 41 H 13.011053 5.802916 6.595919 6.117681 5.550416 42 H 11.855704 4.892661 3.584229 2.543385 6.828130 43 H 6.630502 5.142563 4.653861 5.377227 5.923072 44 H 11.074545 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841228 5.856622 7.034468 6.728137 46 H 4.595267 5.568565 4.592423 6.086676 3.763694 47 H 2.674669 8.952494 7.678850 9.101169 8.210636 48 H 2.674656 8.044176 6.784549 8.412430 6.042083 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162304 4.703724 2.407471 0.000000 40 H 4.931346 6.133353 6.047615 4.950174 0.000000 41 H 4.514433 6.282045 4.762394 2.499009 4.299208 42 H 6.394132 7.165901 4.506793 5.344418 4.653004 43 H 6.815869 5.598943 6.650988 8.332527 9.348825 44 H 7.244220 8.325857 3.662486 4.640537 7.107508 45 H 8.026962 6.782039 7.417676 9.289812 11.168922 46 H 5.484469 4.851474 4.468826 6.039691 9.508455 47 H 9.750028 8.557638 8.798341 10.735791 13.276508 48 H 7.809849 7.144075 6.524224 8.104407 11.935768 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473563 7.597259 0.000000 44 H 5.767377 4.166331 9.282252 0.000000 45 H 11.639415 9.143781 2.246337 10.010936 0.000000 46 H 8.494635 8.087918 4.795981 7.560274 4.296988 47 H 13.190843 11.066384 4.697614 11.212178 2.451832 48 H 10.536126 10.232585 6.345081 9.104625 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966247254 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1631 1433. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000450 -0.000002893 -0.000001941 2 9 0.000000284 -0.000002231 -0.000000717 3 9 -0.000000131 0.000001159 -0.000000193 4 8 -0.000000211 0.000001348 0.000000556 5 7 -0.000000099 -0.000000938 0.000002782 6 7 0.000000104 -0.000000166 -0.000001249 7 7 -0.000000224 0.000000238 0.000003403 8 7 -0.000000112 -0.000001180 0.000004912 9 7 -0.000000325 0.000002472 -0.000000006 10 6 -0.000000004 -0.000000013 0.000000083 11 6 0.000000108 -0.000000360 -0.000001568 12 6 0.000000081 -0.000001290 0.000001218 13 6 -0.000000049 0.000000334 0.000000003 14 6 0.000000032 0.000000994 -0.000002637 15 6 0.000000241 -0.000000979 -0.000001535 16 6 0.000000108 -0.000000814 -0.000000370 17 6 -0.000000202 0.000001752 0.000000336 18 6 0.000000178 -0.000001020 -0.000001352 19 6 0.000000111 -0.000000554 -0.000000454 20 6 -0.000000281 0.000002065 0.000000252 21 6 0.000000003 -0.000001838 0.000003550 22 6 0.000000417 -0.000002593 -0.000001704 23 6 -0.000000087 0.000000905 -0.000000113 24 6 0.000000106 -0.000000319 -0.000001071 25 6 -0.000000286 0.000000177 0.000004719 26 6 0.000000186 -0.000001142 -0.000001169 27 6 -0.000000103 0.000001241 -0.000000715 28 6 0.000000080 -0.000000438 -0.000000861 29 6 -0.000000250 0.000001949 -0.000000423 30 6 -0.000000141 0.000001134 -0.000000545 31 6 -0.000000087 0.000001897 -0.000000312 32 1 0.000000265 -0.000001291 -0.000001980 33 1 0.000000095 -0.000001388 0.000001332 34 1 0.000000235 -0.000002372 0.000000810 35 1 -0.000000093 0.000001928 -0.000002252 36 1 -0.000000013 0.000001431 -0.000002689 37 1 0.000000142 0.000000676 -0.000003799 38 1 -0.000000265 0.000001406 0.000001658 39 1 -0.000000342 0.000002662 0.000000595 40 1 0.000000222 -0.000001472 -0.000000759 41 1 -0.000000409 0.000003195 0.000000502 42 1 0.000000176 -0.000002881 0.000003125 43 1 0.000000522 -0.000003463 -0.000001851 44 1 -0.000000449 0.000001025 0.000005616 45 1 0.000000365 -0.000002331 -0.000001467 46 1 -0.000000182 0.000001866 -0.000000605 47 1 0.000000200 -0.000001057 -0.000000981 48 1 -0.000000364 0.000003168 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000100 RMS 0.000000021 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 22 23 24 25 26 27 28 29 30 31 32 33 34 77 DE= -2.09D-11 DEPred=-4.82D-12 R= 4.34D+00 Trust test= 4.34D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00184 0.00285 0.00306 0.00483 Eigenvalues --- 0.00565 0.00995 0.01239 0.01499 0.01507 Eigenvalues --- 0.01811 0.01938 0.01960 0.02063 0.02079 Eigenvalues --- 0.02119 0.02138 0.02162 0.02174 0.02184 Eigenvalues --- 0.02208 0.02214 0.02218 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02291 0.02298 0.02473 Eigenvalues --- 0.02520 0.02726 0.02934 0.03915 0.04624 Eigenvalues --- 0.04891 0.04961 0.05544 0.05611 0.05669 Eigenvalues --- 0.05733 0.05886 0.06457 0.06701 0.07078 Eigenvalues --- 0.07461 0.08209 0.09002 0.09418 0.12381 Eigenvalues --- 0.13884 0.14707 0.15044 0.15545 0.15979 Eigenvalues --- 0.15994 0.16001 0.16006 0.16011 0.16031 Eigenvalues --- 0.16060 0.16095 0.16215 0.16758 0.16968 Eigenvalues --- 0.17837 0.18640 0.20278 0.21512 0.21979 Eigenvalues --- 0.22641 0.22810 0.23319 0.23868 0.24038 Eigenvalues --- 0.24215 0.24479 0.24848 0.24943 0.24970 Eigenvalues --- 0.25122 0.25827 0.26026 0.26627 0.27412 Eigenvalues --- 0.28482 0.29331 0.29551 0.30652 0.31518 Eigenvalues --- 0.31984 0.32974 0.34077 0.34453 0.34478 Eigenvalues --- 0.34542 0.34573 0.34797 0.35189 0.35370 Eigenvalues --- 0.35414 0.35428 0.35483 0.35528 0.35586 Eigenvalues --- 0.35635 0.35820 0.35938 0.36096 0.36541 Eigenvalues --- 0.36820 0.41264 0.41964 0.42560 0.42903 Eigenvalues --- 0.43097 0.43948 0.45399 0.45859 0.46328 Eigenvalues --- 0.46570 0.47168 0.47432 0.47677 0.47943 Eigenvalues --- 0.48852 0.49478 0.50070 0.50603 0.52284 Eigenvalues --- 0.53263 0.54382 0.56673 0.57208 0.61532 Eigenvalues --- 0.63375 0.66242 1.26799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.86302452D-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: 0.98936 0.01064 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002860 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-4.786466D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701412 2.561186 2 9 0 -3.564264 -1.136283 1.728152 3 9 0 -6.998734 -1.092912 -1.443914 4 8 0 -0.864812 0.296739 -1.249745 5 7 0 -2.135873 2.031926 0.742668 6 7 0 1.551018 -1.019915 0.226957 7 7 0 -1.833846 2.740134 -0.365719 8 7 0 -3.515659 3.729800 0.759746 9 7 0 8.659656 0.910977 -1.678091 10 6 0 -1.554960 -0.206885 -0.135095 11 6 0 -0.884068 -1.560081 0.255042 12 6 0 -1.434244 0.798755 1.032643 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801547 -2.504399 -0.945381 15 6 0 0.479740 -1.381714 0.865174 16 6 0 -3.962326 -0.899062 0.459805 17 6 0 -3.507835 -0.232060 -1.769784 18 6 0 2.650978 -0.965564 1.052779 19 6 0 -5.296981 -1.122457 0.166626 20 6 0 -4.838929 -0.442357 -2.115212 21 6 0 -3.140114 2.632436 1.397423 22 6 0 2.402168 -1.304307 2.359819 23 6 0 -5.712420 -0.884546 -1.134628 24 6 0 3.947832 -0.566671 0.488035 25 6 0 -2.691157 3.746057 -0.312343 26 6 0 5.110762 -0.517910 1.271250 27 6 0 4.033804 -0.223786 -0.869039 28 6 0 6.322873 -0.138938 0.720189 29 6 0 5.241056 0.156704 -1.431922 30 6 0 6.395020 0.201329 -0.638387 31 6 0 7.643415 0.592553 -1.211568 32 1 0 -1.525326 -2.012135 1.017940 33 1 0 -0.377094 1.029830 1.187000 34 1 0 -1.850453 0.392201 1.954309 35 1 0 -0.146621 -2.086732 -1.711484 36 1 0 -1.792536 -2.664969 -1.377575 37 1 0 -0.401303 -3.472346 -0.632997 38 1 0 -1.066615 1.250597 -1.305567 39 1 0 -2.801705 0.105722 -2.519914 40 1 0 -5.984014 -1.469518 0.929107 41 1 0 -5.197471 -0.269606 -3.123639 42 1 0 -3.552787 2.246316 2.319169 43 1 0 3.084785 -1.344086 3.196592 44 1 0 -2.712561 4.514146 -1.073363 45 1 0 5.075960 -0.779053 2.323672 46 1 0 3.135648 -0.260161 -1.475019 47 1 0 7.215951 -0.105099 1.334883 48 1 0 5.296513 0.420133 -2.482830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596244 4.267138 6.292363 0.000000 5 N 5.057344 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332282 8.711796 3.122573 4.813819 7 N 5.913850 4.733419 6.521566 2.773213 1.349556 8 N 7.137540 4.961747 6.344012 4.780266 2.187893 9 N 9.346055 12.853715 15.787831 9.553862 11.120254 10 C 3.849583 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655264 2.960590 6.377719 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080702 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016274 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968282 4.388144 5.656418 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647156 21 C 5.939232 3.806906 6.069627 4.199997 1.340827 22 C 1.710502 6.002128 10.143472 5.124984 5.859987 23 C 7.489814 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635046 11.128192 5.189114 6.620348 25 C 7.055352 5.363132 6.576572 4.013982 2.087973 26 C 4.698443 8.709031 12.423472 6.536556 7.700311 27 C 4.972832 8.081380 11.081641 4.940884 6.763931 28 C 6.072931 9.988302 13.529916 7.465472 8.732900 29 C 6.289789 9.444128 12.303421 6.110191 7.916084 30 C 6.761423 10.323616 13.480230 7.286153 8.833716 31 C 8.185746 11.715071 14.740668 8.513454 10.075977 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258808 3.891393 7.434639 2.590950 2.072422 34 H 3.393692 2.307501 6.344941 3.353590 2.058698 35 H 4.382835 4.941127 6.928978 2.531786 5.190697 36 H 4.786437 3.888630 5.438774 3.106240 5.164701 37 H 3.829617 4.586561 7.060127 3.847235 5.932807 38 H 5.193122 4.597705 6.379750 0.976568 2.439068 39 H 6.457739 4.491118 4.495504 2.324085 3.846821 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754382 5.442312 42 H 5.844872 3.433862 6.098015 4.874752 2.130485 43 H 2.445343 6.812441 11.102916 6.169404 6.683897 44 H 7.989794 6.364058 7.067368 4.607798 3.129209 45 H 4.428954 8.668086 12.652725 7.015655 7.900108 46 H 4.904739 7.477748 10.168586 4.045315 6.161228 47 H 6.771441 10.836560 14.517395 8.493557 9.611150 48 H 7.113938 9.933185 12.431482 6.284716 8.260876 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965261 2.252688 0.000000 9 N 7.608567 10.732275 12.732914 0.000000 10 C 3.230974 2.969156 4.488048 10.390806 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587266 2.425707 3.605244 10.452152 1.545800 13 C 4.669461 3.409325 4.386220 11.829855 1.533406 14 C 3.018713 5.376503 7.009928 10.085437 2.550052 15 C 1.298405 4.884405 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660026 12.929087 2.574573 17 C 5.495424 3.688845 4.700523 12.221407 2.546873 18 C 1.376535 5.988153 7.756270 6.861725 4.435826 19 C 6.849032 5.215008 5.202816 14.224119 3.864199 20 C 6.830135 4.713756 5.236727 13.573297 3.841973 21 C 6.059404 2.196954 1.323584 12.314901 3.594867 22 C 2.313965 6.459866 7.932410 7.769708 4.804976 23 C 7.391194 5.364034 5.450376 14.493993 4.329291 24 C 2.453225 6.715032 8.616100 5.392294 5.549636 25 C 6.403232 1.322767 1.352569 11.778960 4.116809 26 C 3.743573 7.843603 9.629113 4.830630 6.819560 27 C 2.828296 6.592987 8.676300 4.831227 5.636776 28 C 4.877500 8.717816 10.571916 3.509220 7.924417 29 C 4.213395 7.606914 9.708269 3.509466 6.928189 30 C 5.069972 8.615922 10.612560 2.590977 7.976348 31 C 6.464264 9.754283 11.758117 1.162663 9.295590 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973340 2.730972 4.162088 9.480809 2.159808 34 H 4.067901 3.300848 3.916562 11.132199 2.193589 35 H 2.788840 5.287386 7.161664 9.302575 2.828824 36 H 4.057102 5.499154 6.959192 11.051065 2.764484 37 H 3.250460 6.381107 7.969306 10.119621 3.498866 38 H 3.788912 1.921113 4.050898 9.739326 1.932030 39 H 5.268638 3.537998 4.939619 11.520413 2.709143 40 H 7.581020 6.051582 5.757983 15.063244 4.726869 41 H 7.571760 5.289483 5.822750 13.982251 4.712028 42 H 6.410494 3.226026 2.152651 12.919172 4.004114 43 H 3.358015 7.318733 8.674584 7.741256 5.824140 44 H 7.105967 2.102384 2.149524 11.944699 4.950608 45 H 4.108460 8.207492 9.828099 5.631447 7.095210 46 H 2.446426 5.910007 8.071793 5.650440 4.878528 47 H 5.844301 9.637749 11.410726 3.492092 8.893822 48 H 4.842047 7.791442 9.956031 3.492745 7.269642 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449973 5.905585 4.275580 2.218705 19 C 4.435441 4.400203 2.450311 4.832728 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571905 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526042 24 C 4.938462 5.579222 7.045048 5.325981 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680392 8.326424 6.619289 4.728364 27 C 5.218689 5.878906 7.078311 5.346742 4.120639 28 C 7.360436 7.819831 9.434184 7.689401 5.975594 29 C 6.581060 7.144644 8.348167 6.620517 5.505771 30 C 7.542275 8.027866 9.448887 7.694530 6.305336 31 C 8.916431 9.353229 10.749408 8.998852 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781533 3.745983 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084899 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919249 6.387167 5.615868 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979246 45 H 6.356978 6.821949 8.582128 6.943242 4.859594 46 H 4.565197 5.319171 6.248890 4.562743 3.713251 47 H 8.300201 8.702538 10.410470 8.673898 6.872183 48 H 7.043917 7.602959 8.609000 6.935631 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286229 6.826502 4.501795 4.967789 22 C 6.654402 7.289134 1.372955 8.007500 8.555836 23 C 2.367541 2.385236 8.645099 1.386525 1.385663 24 C 7.917189 7.797223 1.469654 9.267080 9.165125 25 C 4.877420 4.314686 7.252678 5.542758 5.040444 26 C 9.117272 9.143841 2.509713 10.483644 10.510480 27 C 8.133876 7.595245 2.481094 9.431001 8.962484 28 C 10.316536 10.141571 3.778457 11.674535 11.520303 29 C 9.454921 8.764040 3.760549 10.735076 10.120863 30 C 10.473372 9.976695 4.270777 11.794209 11.348875 31 C 11.819967 11.195623 5.699072 13.126101 12.557727 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628889 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167560 5.117468 35 H 4.548039 3.839398 4.089588 5.566268 4.988459 36 H 3.346995 3.002520 5.342230 4.128563 3.842476 37 H 4.527349 4.630581 4.294440 5.488993 5.574076 38 H 4.015310 2.893670 4.928860 5.068997 4.213308 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676733 4.781622 7.099762 4.361684 5.342926 43 H 7.572967 8.328514 2.219775 8.915370 9.581942 44 H 5.763275 4.862503 7.957088 6.323614 5.493069 45 H 9.229248 9.525604 2.744174 10.600409 10.868398 46 H 7.384645 6.650079 2.668756 8.634106 8.002307 47 H 11.240552 11.164885 4.653918 12.608462 12.543405 48 H 9.804360 8.857219 4.628125 11.028206 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039564 8.844992 0.000000 24 C 7.829447 2.537077 9.800741 0.000000 25 C 2.089262 7.654318 5.589872 7.957160 0.000000 26 C 8.832754 3.023224 11.093418 1.402930 9.031009 27 C 8.047357 3.775618 9.772207 1.402359 7.829092 28 C 9.883688 4.406632 12.200186 2.424391 9.869754 29 C 9.185775 4.956929 11.006871 2.425270 8.778207 30 C 10.048561 5.215271 12.166161 2.801318 9.758587 31 C 11.280622 6.619936 13.437487 4.229631 10.842351 32 H 4.931894 4.210328 4.841152 5.685563 6.023752 33 H 3.201078 3.814183 6.125397 4.662869 3.870505 34 H 2.644239 4.596451 5.107485 6.057186 4.134350 35 H 6.395065 4.866623 5.723297 4.890093 6.515650 36 H 6.130178 5.780576 4.312124 6.390241 6.560754 37 H 6.992285 4.638619 5.929275 5.349265 7.579683 38 H 3.676279 5.656416 5.115814 5.627091 3.138941 39 H 4.673792 7.271882 3.372226 7.419981 4.258830 40 H 5.013294 8.508953 2.162165 9.982547 6.291768 41 H 5.752788 9.428330 2.144642 9.837123 5.505502 42 H 1.081205 6.933258 5.137609 8.217374 3.149046 43 H 7.602572 1.080620 9.816387 2.947119 8.460715 44 H 3.135031 8.473581 6.176470 8.521355 1.081467 45 H 8.944275 2.725135 11.329611 2.165027 9.367673 46 H 7.483530 4.041561 8.876600 2.146432 7.166119 47 H 10.711959 5.065679 13.185172 3.407462 10.756186 48 H 9.546063 5.899337 11.167651 3.408630 8.920519 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702558 5.025423 6.817147 6.259770 7.062576 34 H 7.053608 6.555549 8.283020 7.862031 8.645596 35 H 6.244836 4.653626 7.180619 5.842792 7.012833 36 H 7.699459 6.337525 8.754503 7.578668 8.706213 37 H 6.537408 5.502639 7.626091 6.756071 7.725667 38 H 6.922976 5.327161 7.787107 6.403069 7.564529 39 H 8.795964 7.039755 9.685869 8.116177 9.387707 40 H 11.140767 10.253871 12.380370 11.585390 12.589252 41 H 11.208763 9.502724 12.145386 10.583312 11.865248 42 H 9.154025 8.591999 10.284690 9.786156 10.577711 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592871 8.246405 10.320227 9.076117 10.086507 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382894 3.255851 0.000000 34 H 10.009817 2.600639 1.779359 0.000000 35 H 8.253068 3.058782 4.262310 4.741961 0.000000 36 H 9.983796 2.497216 4.715088 4.522289 1.776201 37 H 9.031923 2.474114 4.856188 4.871233 1.774238 38 H 8.735358 4.031689 2.595586 3.460930 3.485531 39 H 10.537993 4.316349 4.524812 4.583189 3.536932 40 H 13.947812 4.492463 6.144168 4.647942 6.436524 41 H 13.011059 5.802907 6.595921 6.117685 5.550425 42 H 11.855631 4.892667 3.584225 2.543385 6.828136 43 H 6.630502 5.142561 4.653874 5.377224 5.923066 44 H 11.074485 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856610 7.034448 6.728139 46 H 4.595268 5.568567 4.592361 6.086630 3.763717 47 H 2.674670 8.952494 7.678819 9.101136 8.210644 48 H 2.674656 8.044178 6.784482 8.412378 6.042107 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407470 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762391 2.499009 4.299208 42 H 6.394147 7.165908 4.506797 5.344436 4.653016 43 H 6.815864 5.598933 6.651011 8.332536 9.348815 44 H 7.244217 8.325856 3.662486 4.640545 7.107498 45 H 8.026964 6.782044 7.417687 9.289820 11.168911 46 H 5.484487 4.851510 4.468794 6.039689 9.508449 47 H 9.750036 8.557655 8.798340 10.735797 13.276497 48 H 7.809869 7.144115 6.524187 8.104404 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473566 7.597251 0.000000 44 H 5.767382 4.166331 9.282275 0.000000 45 H 11.639420 9.143749 2.246337 10.010937 0.000000 46 H 8.494640 8.087859 4.795981 7.560217 4.296988 47 H 13.190849 11.066331 4.697615 11.212155 2.451832 48 H 10.536131 10.232510 6.345081 9.104548 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971183335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000447 -0.000002875 -0.000001944 2 9 0.000000335 -0.000002232 -0.000000673 3 9 -0.000000138 0.000001159 -0.000000194 4 8 -0.000000183 0.000001374 0.000000609 5 7 0.000000041 -0.000001000 0.000002517 6 7 0.000000014 -0.000000202 -0.000001268 7 7 -0.000000323 0.000000239 0.000003739 8 7 -0.000000333 -0.000000956 0.000004823 9 7 -0.000000350 0.000002431 -0.000000008 10 6 -0.000000075 0.000000112 0.000000087 11 6 0.000000203 -0.000000407 -0.000001498 12 6 0.000000076 -0.000001240 0.000001209 13 6 -0.000000065 0.000000281 -0.000000030 14 6 0.000000031 0.000001021 -0.000002648 15 6 0.000000154 -0.000000991 -0.000001559 16 6 0.000000194 -0.000000764 -0.000000502 17 6 -0.000000211 0.000001776 0.000000385 18 6 0.000000301 -0.000001062 -0.000001375 19 6 0.000000087 -0.000000588 -0.000000404 20 6 -0.000000192 0.000002094 0.000000246 21 6 0.000000141 -0.000001963 0.000003511 22 6 0.000000391 -0.000002504 -0.000001692 23 6 -0.000000150 0.000000872 -0.000000150 24 6 0.000000116 -0.000000302 -0.000001082 25 6 -0.000000157 0.000000077 0.000004666 26 6 0.000000169 -0.000001122 -0.000001190 27 6 -0.000000165 0.000001208 -0.000000601 28 6 0.000000084 -0.000000463 -0.000000742 29 6 -0.000000357 0.000001952 -0.000000536 30 6 -0.000000202 0.000001077 -0.000000438 31 6 0.000000101 0.000001981 -0.000000386 32 1 0.000000289 -0.000001265 -0.000001998 33 1 0.000000060 -0.000001428 0.000001336 34 1 0.000000246 -0.000002369 0.000000788 35 1 -0.000000105 0.000001907 -0.000002255 36 1 -0.000000002 0.000001431 -0.000002688 37 1 0.000000139 0.000000670 -0.000003804 38 1 -0.000000245 0.000001365 0.000001692 39 1 -0.000000387 0.000002672 0.000000631 40 1 0.000000206 -0.000001491 -0.000000756 41 1 -0.000000424 0.000003198 0.000000501 42 1 0.000000124 -0.000002916 0.000003184 43 1 0.000000525 -0.000003463 -0.000001833 44 1 -0.000000468 0.000001053 0.000005631 45 1 0.000000360 -0.000002324 -0.000001495 46 1 -0.000000172 0.000001873 -0.000000632 47 1 0.000000210 -0.000001056 -0.000001003 48 1 -0.000000341 0.000003162 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001525 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 0.000000045 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 78 DE= 1.23D-11 DEPred=-4.79D-12 R=-2.57D+00 Trust test=-2.57D+00 RLast= 6.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00182 0.00282 0.00307 0.00476 Eigenvalues --- 0.00557 0.00993 0.01240 0.01497 0.01510 Eigenvalues --- 0.01811 0.01940 0.01958 0.02063 0.02079 Eigenvalues --- 0.02118 0.02138 0.02162 0.02173 0.02185 Eigenvalues --- 0.02207 0.02214 0.02219 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02291 0.02301 0.02473 Eigenvalues --- 0.02520 0.02733 0.02951 0.03916 0.04628 Eigenvalues --- 0.04892 0.04960 0.05547 0.05612 0.05667 Eigenvalues --- 0.05771 0.05890 0.06431 0.06726 0.07115 Eigenvalues --- 0.07471 0.08204 0.08988 0.09421 0.12393 Eigenvalues --- 0.13881 0.14751 0.15055 0.15535 0.15980 Eigenvalues --- 0.15993 0.16002 0.16007 0.16011 0.16031 Eigenvalues --- 0.16070 0.16096 0.16214 0.16759 0.16970 Eigenvalues --- 0.17805 0.18689 0.20342 0.21546 0.21980 Eigenvalues --- 0.22654 0.22826 0.23321 0.23816 0.24060 Eigenvalues --- 0.24239 0.24491 0.24854 0.24947 0.24971 Eigenvalues --- 0.25128 0.25836 0.26057 0.26628 0.27427 Eigenvalues --- 0.28551 0.29333 0.29774 0.30644 0.31503 Eigenvalues --- 0.31997 0.33014 0.34086 0.34454 0.34478 Eigenvalues --- 0.34543 0.34578 0.34800 0.35193 0.35382 Eigenvalues --- 0.35414 0.35434 0.35489 0.35526 0.35586 Eigenvalues --- 0.35644 0.35825 0.35940 0.36102 0.36546 Eigenvalues --- 0.36831 0.41336 0.42009 0.42601 0.42916 Eigenvalues --- 0.43122 0.43969 0.45409 0.45864 0.46350 Eigenvalues --- 0.46537 0.47173 0.47431 0.47671 0.47940 Eigenvalues --- 0.48864 0.49535 0.50001 0.50548 0.52174 Eigenvalues --- 0.53295 0.54346 0.56696 0.57247 0.61576 Eigenvalues --- 0.63386 0.66302 1.26832 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-3.23722926D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15073 0.84927 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 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0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 0.00000 0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 -0.00000 0.00000 0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 0.00000 0.00000 -0.00000 0.00000 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0.00515 D25 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 0.00000 0.00000 0.00781 D27 -3.14154 0.00000 0.00000 -0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 -0.00001 0.00001 -0.00000 -0.92398 D31 1.24452 -0.00000 -0.00001 0.00001 -0.00000 1.24452 D32 -2.99043 -0.00000 -0.00001 0.00001 -0.00000 -2.99043 D33 -2.99451 -0.00000 -0.00001 0.00001 -0.00000 -2.99451 D34 -0.82601 -0.00000 -0.00001 0.00001 -0.00000 -0.82601 D35 1.22223 -0.00000 -0.00001 0.00001 -0.00000 1.22223 D36 1.17263 -0.00000 -0.00001 0.00000 -0.00000 1.17263 D37 -2.94206 -0.00000 -0.00001 0.00001 -0.00000 -2.94206 D38 -0.89382 -0.00000 -0.00001 0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 -0.00000 0.00000 0.00000 1.16669 D40 -0.91782 -0.00000 -0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 -0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 -0.00000 0.00000 0.00000 -3.06528 D43 1.13340 0.00000 -0.00000 0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 -0.00000 0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 0.00000 0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 0.00000 0.00000 1.13880 D48 -3.09561 -0.00000 -0.00000 0.00000 -0.00000 -3.09561 D49 0.04996 -0.00000 -0.00000 0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 -0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00000 -0.00000 -2.01067 D52 -0.98606 -0.00000 -0.00000 0.00000 -0.00000 -0.98606 D53 2.15951 -0.00000 -0.00000 0.00000 -0.00000 2.15951 D54 1.12690 0.00000 -0.00000 0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00000 -0.00000 -3.06441 D57 -1.06921 0.00000 -0.00000 0.00000 -0.00000 -1.06921 D58 3.11140 0.00000 -0.00000 0.00000 -0.00000 3.11140 D59 1.02267 0.00000 -0.00000 0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 -0.00000 0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 0.00000 -0.00000 -1.02533 D63 1.91790 -0.00000 -0.00002 0.00001 -0.00001 1.91789 D64 -1.25099 -0.00000 -0.00002 0.00001 -0.00001 -1.25100 D65 -2.18513 -0.00000 -0.00002 0.00001 -0.00001 -2.18514 D66 0.92916 -0.00000 -0.00002 0.00001 -0.00001 0.92915 D67 -0.12000 -0.00000 -0.00002 0.00001 -0.00001 -0.12001 D68 2.99429 -0.00000 -0.00002 0.00001 -0.00001 2.99428 D69 -0.00178 0.00000 0.00000 -0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 -0.00000 0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11892 0.00000 0.00000 -0.00002 -0.00002 -3.11894 D90 0.02292 -0.00000 -0.00000 -0.00001 -0.00002 0.02290 D91 0.02152 -0.00000 -0.00000 -0.00002 -0.00002 0.02150 D92 -3.11983 -0.00000 -0.00000 -0.00002 -0.00002 -3.11985 D93 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.508446D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701398 2.561187 2 9 0 -3.564266 -1.136293 1.728147 3 9 0 -6.998731 -1.092917 -1.443924 4 8 0 -0.864812 0.296750 -1.249739 5 7 0 -2.135882 2.031926 0.742678 6 7 0 1.551020 -1.019912 0.226955 7 7 0 -1.833854 2.740139 -0.365705 8 7 0 -3.515673 3.729795 0.759759 9 7 0 8.659666 0.910950 -1.678099 10 6 0 -1.554961 -0.206881 -0.135093 11 6 0 -0.884066 -1.560077 0.255041 12 6 0 -1.434250 0.798755 1.032650 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801543 -2.504391 -0.945385 15 6 0 0.479742 -1.381708 0.865173 16 6 0 -3.962326 -0.899067 0.459800 17 6 0 -3.507834 -0.232053 -1.769785 18 6 0 2.650980 -0.965558 1.052778 19 6 0 -5.296980 -1.122464 0.166618 20 6 0 -4.838926 -0.442352 -2.115216 21 6 0 -3.140127 2.632429 1.397433 22 6 0 2.402168 -1.304294 2.359819 23 6 0 -5.712417 -0.884548 -1.134635 24 6 0 3.947835 -0.566670 0.488032 25 6 0 -2.691168 3.746060 -0.312327 26 6 0 5.110761 -0.517889 1.271253 27 6 0 4.033813 -0.223812 -0.869048 28 6 0 6.322873 -0.138924 0.720190 29 6 0 5.241067 0.156671 -1.431933 30 6 0 6.395026 0.201316 -0.638392 31 6 0 7.643422 0.592532 -1.211575 32 1 0 -1.525323 -2.012134 1.017938 33 1 0 -0.377101 1.029832 1.187010 34 1 0 -1.850460 0.392197 1.954314 35 1 0 -0.146618 -2.086720 -1.711487 36 1 0 -1.792532 -2.664961 -1.377579 37 1 0 -0.401296 -3.472337 -0.633004 38 1 0 -1.066617 1.250607 -1.305557 39 1 0 -2.801703 0.105734 -2.519912 40 1 0 -5.984014 -1.469531 0.929097 41 1 0 -5.197466 -0.269598 -3.123642 42 1 0 -3.552802 2.246304 2.319176 43 1 0 3.084785 -1.344072 3.196593 44 1 0 -2.712572 4.514151 -1.073344 45 1 0 5.075953 -0.779009 2.323680 46 1 0 3.135660 -0.260202 -1.475031 47 1 0 7.215947 -0.105069 1.334888 48 1 0 5.296528 0.420079 -2.482846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596238 4.267138 6.292363 0.000000 5 N 5.057335 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332285 8.711797 3.122574 4.813827 7 N 5.913841 4.733420 6.521566 2.773213 1.349556 8 N 7.137531 4.961748 6.344009 4.780266 2.187893 9 N 9.346055 12.853723 15.787834 9.553869 11.120279 10 C 3.849579 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417588 2.906504 14 C 3.917918 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388143 5.656423 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133872 4.647155 21 C 5.939223 3.806906 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124979 5.859984 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128193 5.189115 6.620359 25 C 7.055342 5.363133 6.576572 4.013983 2.087973 26 C 4.698443 8.709033 12.423471 6.536552 7.700310 27 C 4.972833 8.081389 11.081645 4.940895 6.763960 28 C 6.072931 9.988305 13.529916 7.465471 8.732905 29 C 6.289789 9.444138 12.303424 6.110203 7.916116 30 C 6.761423 10.323623 13.480232 7.286159 8.833736 31 C 8.185746 11.715079 14.740671 8.513460 10.075999 32 H 2.767334 2.329974 6.071566 3.302964 4.099142 33 H 3.258797 3.891393 7.434639 2.590949 2.072422 34 H 3.393686 2.307501 6.344941 3.353590 2.058698 35 H 4.382838 4.941124 6.928974 2.531786 5.190697 36 H 4.786440 3.888625 5.438771 3.106242 5.164700 37 H 3.829624 4.586558 7.060126 3.847236 5.932807 38 H 5.193114 4.597706 6.379751 0.976568 2.439068 39 H 6.457737 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351478 5.192145 2.596894 4.754383 5.442310 42 H 5.844865 3.433862 6.098012 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169399 6.683893 44 H 7.989784 6.364059 7.067368 4.607799 3.129209 45 H 4.428954 8.668085 12.652722 7.015645 7.900095 46 H 4.904740 7.477760 10.168592 4.045335 6.161270 47 H 6.771440 10.836561 14.517393 8.493552 9.611148 48 H 7.113938 9.933197 12.431488 6.284733 8.260918 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965269 2.252688 0.000000 9 N 7.608568 10.732300 12.732946 0.000000 10 C 3.230978 2.969157 4.488047 10.390814 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587274 2.425707 3.605244 10.452171 1.545800 13 C 4.669463 3.409325 4.386219 11.829861 1.533406 14 C 3.018710 5.376504 7.009928 10.085430 2.550052 15 C 1.298405 4.884405 6.488598 8.867675 2.553579 16 C 5.519584 4.296007 4.660025 12.929093 2.574573 17 C 5.495424 3.688845 4.700520 12.221411 2.546873 18 C 1.376535 5.988156 7.756275 6.861725 4.435827 19 C 6.849034 5.215009 5.202815 14.224125 3.864199 20 C 6.830135 4.713756 5.236724 13.573300 3.841973 21 C 6.059412 2.196954 1.323584 12.314929 3.594867 22 C 2.313965 6.459861 7.932408 7.769708 4.804974 23 C 7.391195 5.364035 5.450374 14.493996 4.329291 24 C 2.453225 6.715041 8.616113 5.392294 5.549639 25 C 6.403239 1.322767 1.352569 11.778990 4.116809 26 C 3.743573 7.843599 9.629112 4.830630 6.819559 27 C 2.828297 6.593017 8.676333 4.831228 5.636788 28 C 4.877500 8.717819 10.571923 3.509220 7.924418 29 C 4.213396 7.606947 9.708307 3.509466 6.928200 30 C 5.069973 8.615941 10.612585 2.590977 7.976355 31 C 6.464265 9.754306 11.758146 1.162663 9.295598 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973350 2.730971 4.162088 9.480830 2.159808 34 H 4.067909 3.300848 3.916562 11.132217 2.193589 35 H 2.788837 5.287387 7.161664 9.302568 2.828824 36 H 4.057100 5.499155 6.959191 11.051059 2.764484 37 H 3.250455 6.381108 7.969306 10.119608 3.498866 38 H 3.788915 1.921114 4.050898 9.739339 1.932030 39 H 5.268639 3.537998 4.939616 11.520416 2.709143 40 H 7.581021 6.051583 5.757983 15.063250 4.726869 41 H 7.571759 5.289482 5.822746 13.982253 4.712028 42 H 6.410503 3.226026 2.152651 12.919200 4.004113 43 H 3.358015 7.318726 8.674580 7.741256 5.824137 44 H 7.105973 2.102384 2.149524 11.944730 4.950609 45 H 4.108460 8.207474 9.828083 5.631447 7.095204 46 H 2.446427 5.910053 8.071840 5.650440 4.878546 47 H 5.844301 9.637745 11.410724 3.492092 8.893820 48 H 4.842047 7.791489 9.956083 3.492745 7.269657 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449978 5.905586 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832725 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571903 6.187058 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579232 7.045051 5.325977 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680393 8.326422 6.619291 4.728364 27 C 5.218689 5.878930 7.078319 5.346731 4.120639 28 C 7.360436 7.819836 9.434184 7.689401 5.975594 29 C 6.581060 7.144669 8.348175 6.620507 5.505771 30 C 7.542275 8.027881 9.448892 7.694524 6.305336 31 C 8.916431 9.353246 10.749413 8.998846 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607372 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870332 3.919247 6.387165 5.615870 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979246 45 H 6.356978 6.821939 8.582123 6.943248 4.859594 46 H 4.565197 5.319204 6.248902 4.562727 3.713251 47 H 8.300201 8.702537 10.410469 8.673900 6.872184 48 H 7.043918 7.602991 8.609012 6.935617 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826508 4.501794 4.967786 22 C 6.654402 7.289132 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797223 1.469654 9.267083 9.165125 25 C 4.877420 4.314685 7.252682 5.542758 5.040442 26 C 9.117273 9.143838 2.509713 10.483645 10.510478 27 C 8.133883 7.595250 2.481095 9.431007 8.962488 28 C 10.316538 10.141570 3.778457 11.674536 11.520302 29 C 9.454929 8.764046 3.760550 10.735082 10.120867 30 C 10.473377 9.976697 4.270777 11.794213 11.348876 31 C 11.819973 11.195626 5.699072 13.126106 12.557730 32 H 2.736680 3.856220 4.305582 3.967575 4.822948 33 H 4.135617 4.487368 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167560 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527348 4.630582 4.294437 5.488991 5.574076 38 H 4.015310 2.893670 4.928860 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676731 4.781618 7.099769 4.361681 5.342922 43 H 7.572968 8.328512 2.219775 8.915371 9.581942 44 H 5.763276 4.862502 7.957091 6.323615 5.493068 45 H 9.229245 9.525598 2.744174 10.600407 10.868393 46 H 7.384655 6.650089 2.668757 8.634115 8.002315 47 H 11.240552 11.164882 4.653918 12.608462 12.543402 48 H 9.804371 8.857229 4.628126 11.028214 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039561 8.844992 0.000000 24 C 7.829460 2.537077 9.800743 0.000000 25 C 2.089262 7.654314 5.589872 7.957171 0.000000 26 C 8.832755 3.023224 11.093417 1.402930 9.031006 27 C 8.047389 3.775618 9.772211 1.402359 7.829125 28 C 9.883695 4.406631 12.200186 2.424391 9.869758 29 C 9.185809 4.956929 11.006876 2.425270 8.778245 30 C 10.048584 5.215271 12.166164 2.801318 9.758609 31 C 11.280649 6.619936 13.437490 4.229632 10.842377 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814180 6.125396 4.662881 3.870505 34 H 2.644239 4.596451 5.107484 6.057196 4.134350 35 H 6.395064 4.866624 5.723294 4.890090 6.515650 36 H 6.130176 5.780577 4.312121 6.390238 6.560755 37 H 6.992285 4.638622 5.929274 5.349258 7.579683 38 H 3.676279 5.656410 5.115815 5.627094 3.138941 39 H 4.673789 7.271879 3.372226 7.419981 4.258828 40 H 5.013293 8.508955 2.162165 9.982550 6.291768 41 H 5.752784 9.428329 2.144642 9.837122 5.505500 42 H 1.081205 6.933258 5.137605 8.217387 3.149046 43 H 7.602570 1.080620 9.816387 2.947119 8.460709 44 H 3.135031 8.473576 6.176470 8.521365 1.081467 45 H 8.944262 2.725134 11.329608 2.165027 9.367655 46 H 7.483573 4.041561 8.876607 2.146432 7.166167 47 H 10.711959 5.065678 13.185171 3.407463 10.756182 48 H 9.546108 5.899337 11.167658 3.408630 8.920570 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702558 5.025452 6.817153 6.259799 7.062595 34 H 7.053610 6.555571 8.283026 7.862054 8.645612 35 H 6.244838 4.653615 7.180619 5.842782 7.012828 36 H 7.699460 6.337517 8.754502 7.578659 8.706208 37 H 6.537410 5.502620 7.626089 6.756052 7.725656 38 H 6.922971 5.327180 7.787106 6.403089 7.564539 39 H 8.795960 7.039761 9.685866 8.116184 9.387709 40 H 11.140768 10.253877 12.380372 11.585397 12.589256 41 H 11.208760 9.502727 12.145384 10.583315 11.865248 42 H 9.154027 8.592029 10.284699 9.786190 10.577734 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592867 8.246438 10.320230 9.076155 10.086530 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382914 3.255849 0.000000 34 H 10.009835 2.600638 1.779359 0.000000 35 H 8.253062 3.058782 4.262312 4.741961 0.000000 36 H 9.983790 2.497216 4.715089 4.522287 1.776201 37 H 9.031910 2.474114 4.856189 4.871233 1.774238 38 H 8.735370 4.031689 2.595586 3.460930 3.485532 39 H 10.537996 4.316351 4.524812 4.583188 3.536931 40 H 13.947817 4.492464 6.144168 4.647942 6.436520 41 H 13.011061 5.802909 6.595920 6.117684 5.550422 42 H 11.855657 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653869 5.377223 5.923068 44 H 11.074513 6.955244 4.764883 5.186565 7.110756 45 H 4.579416 6.841229 5.856597 7.034441 6.728145 46 H 4.595268 5.568566 4.592401 6.086660 3.763699 47 H 2.674670 8.952495 7.678819 9.101137 8.210646 48 H 2.674656 8.044177 6.784520 8.412407 6.042092 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703719 2.407471 0.000000 40 H 4.931361 6.133362 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344433 4.653014 43 H 6.815866 5.598937 6.651004 8.332533 9.348817 44 H 7.244218 8.325857 3.662487 4.640543 7.107500 45 H 8.026969 6.782054 7.417673 9.289813 11.168910 46 H 5.484473 4.851482 4.468826 6.039699 9.508457 47 H 9.750038 8.557657 8.798334 10.735792 13.276498 48 H 7.809857 7.144089 6.524216 8.104414 11.935769 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473565 7.597250 0.000000 44 H 5.767380 4.166331 9.282268 0.000000 45 H 11.639415 9.143739 2.246336 10.010917 0.000000 46 H 8.494646 8.087899 4.795981 7.560266 4.296988 47 H 13.190845 11.066333 4.697614 11.212149 2.451832 48 H 10.536137 10.232553 6.345081 9.104603 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968531552 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2985. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2335 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2910 1149. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000467 -0.000002911 -0.000001890 2 9 0.000000324 -0.000002221 -0.000000728 3 9 -0.000000104 0.000001168 -0.000000184 4 8 -0.000000158 0.000001343 0.000000555 5 7 -0.000000009 -0.000001097 0.000002694 6 7 0.000000155 -0.000000152 -0.000001284 7 7 -0.000000235 0.000000322 0.000003465 8 7 -0.000000139 -0.000001109 0.000004787 9 7 -0.000000284 0.000002473 -0.000000036 10 6 -0.000000006 0.000000093 0.000000050 11 6 0.000000152 -0.000000409 -0.000001545 12 6 0.000000078 -0.000001309 0.000001208 13 6 -0.000000003 0.000000305 0.000000054 14 6 0.000000034 0.000001011 -0.000002650 15 6 0.000000188 -0.000000973 -0.000001520 16 6 0.000000086 -0.000000828 -0.000000318 17 6 -0.000000285 0.000001776 0.000000234 18 6 0.000000188 -0.000001078 -0.000001364 19 6 0.000000095 -0.000000557 -0.000000468 20 6 -0.000000264 0.000002069 0.000000268 21 6 -0.000000024 -0.000001750 0.000003532 22 6 0.000000399 -0.000002511 -0.000001739 23 6 -0.000000107 0.000000886 -0.000000134 24 6 0.000000082 -0.000000318 -0.000001074 25 6 -0.000000320 0.000000149 0.000004790 26 6 0.000000188 -0.000001140 -0.000001166 27 6 -0.000000105 0.000001239 -0.000000663 28 6 0.000000127 -0.000000433 -0.000000870 29 6 -0.000000245 0.000001974 -0.000000458 30 6 -0.000000142 0.000001123 -0.000000526 31 6 -0.000000179 0.000001875 -0.000000251 32 1 0.000000258 -0.000001274 -0.000001975 33 1 0.000000107 -0.000001411 0.000001333 34 1 0.000000228 -0.000002382 0.000000813 35 1 -0.000000096 0.000001920 -0.000002256 36 1 -0.000000021 0.000001434 -0.000002688 37 1 0.000000138 0.000000674 -0.000003792 38 1 -0.000000279 0.000001390 0.000001711 39 1 -0.000000346 0.000002672 0.000000611 40 1 0.000000218 -0.000001477 -0.000000758 41 1 -0.000000403 0.000003194 0.000000508 42 1 0.000000164 -0.000002921 0.000003168 43 1 0.000000507 -0.000003469 -0.000001845 44 1 -0.000000446 0.000001003 0.000005638 45 1 0.000000367 -0.000002342 -0.000001488 46 1 -0.000000178 0.000001879 -0.000000620 47 1 0.000000192 -0.000001072 -0.000000993 48 1 -0.000000365 0.000003170 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001524 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 0.000000018 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 79 DE= 4.73D-11 DEPred=-7.51D-12 R=-6.30D+00 Trust test=-6.30D+00 RLast= 3.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00184 0.00281 0.00307 0.00479 Eigenvalues --- 0.00558 0.00992 0.01235 0.01500 0.01508 Eigenvalues --- 0.01811 0.01931 0.01959 0.02063 0.02080 Eigenvalues --- 0.02118 0.02138 0.02162 0.02174 0.02185 Eigenvalues --- 0.02207 0.02215 0.02218 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02291 0.02303 0.02473 Eigenvalues --- 0.02520 0.02741 0.02938 0.03915 0.04659 Eigenvalues --- 0.04881 0.04956 0.05536 0.05611 0.05668 Eigenvalues --- 0.05695 0.05888 0.06451 0.06722 0.07095 Eigenvalues --- 0.07459 0.08215 0.08995 0.09424 0.12368 Eigenvalues --- 0.13862 0.14724 0.15047 0.15540 0.15978 Eigenvalues --- 0.15993 0.16000 0.16006 0.16011 0.16032 Eigenvalues --- 0.16059 0.16096 0.16218 0.16779 0.16980 Eigenvalues --- 0.17818 0.18613 0.20308 0.21511 0.21980 Eigenvalues --- 0.22637 0.22810 0.23326 0.23850 0.24042 Eigenvalues --- 0.24223 0.24482 0.24848 0.24943 0.24971 Eigenvalues --- 0.25122 0.25827 0.26024 0.26632 0.27399 Eigenvalues --- 0.28527 0.29328 0.29589 0.30642 0.31515 Eigenvalues --- 0.31994 0.32973 0.34091 0.34454 0.34482 Eigenvalues --- 0.34543 0.34578 0.34800 0.35186 0.35357 Eigenvalues --- 0.35415 0.35427 0.35482 0.35528 0.35585 Eigenvalues --- 0.35640 0.35819 0.35946 0.36090 0.36557 Eigenvalues --- 0.36817 0.41296 0.41996 0.42550 0.42908 Eigenvalues --- 0.43104 0.43929 0.45357 0.45853 0.46331 Eigenvalues --- 0.46594 0.47172 0.47419 0.47683 0.47950 Eigenvalues --- 0.48854 0.49471 0.50157 0.50528 0.52274 Eigenvalues --- 0.53264 0.54384 0.56699 0.57208 0.61541 Eigenvalues --- 0.63380 0.66312 1.26816 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-4.80057374D-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: 0.53551 0.46449 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 -0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07366 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-3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.939802D-15 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701367 2.561198 2 9 0 -3.564270 -1.136304 1.728141 3 9 0 -6.998722 -1.092930 -1.443944 4 8 0 -0.864809 0.296761 -1.249727 5 7 0 -2.135897 2.031927 0.742686 6 7 0 1.551023 -1.019909 0.226958 7 7 0 -1.833860 2.740146 -0.365692 8 7 0 -3.515698 3.729788 0.759758 9 7 0 8.659673 0.910916 -1.678118 10 6 0 -1.554962 -0.206875 -0.135085 11 6 0 -0.884063 -1.560069 0.255048 12 6 0 -1.434261 0.798759 1.032660 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801538 -2.504383 -0.945377 15 6 0 0.479744 -1.381695 0.865180 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507827 -0.232048 -1.769786 18 6 0 2.650983 -0.965547 1.052781 19 6 0 -5.296978 -1.122477 0.166605 20 6 0 -4.838917 -0.442351 -2.115223 21 6 0 -3.140152 2.632423 1.397432 22 6 0 2.402170 -1.304268 2.359826 23 6 0 -5.712410 -0.884557 -1.134649 24 6 0 3.947839 -0.566669 0.488031 25 6 0 -2.691181 3.746061 -0.312319 26 6 0 5.110769 -0.517902 1.271246 27 6 0 4.033814 -0.223805 -0.869049 28 6 0 6.322883 -0.138946 0.720179 29 6 0 5.241068 0.156669 -1.431937 30 6 0 6.395032 0.201300 -0.638402 31 6 0 7.643429 0.592506 -1.211590 32 1 0 -1.525319 -2.012127 1.017946 33 1 0 -0.377115 1.029840 1.187027 34 1 0 -1.850475 0.392197 1.954320 35 1 0 -0.146615 -2.086711 -1.711479 36 1 0 -1.792527 -2.664958 -1.377570 37 1 0 -0.401287 -3.472328 -0.632996 38 1 0 -1.066615 1.250618 -1.305542 39 1 0 -2.801695 0.105746 -2.519909 40 1 0 -5.984013 -1.469550 0.929079 41 1 0 -5.197454 -0.269594 -3.123651 42 1 0 -3.552835 2.246291 2.319169 43 1 0 3.084787 -1.344035 3.196601 44 1 0 -2.712582 4.514156 -1.073334 45 1 0 5.075965 -0.779030 2.323671 46 1 0 3.135657 -0.260184 -1.475028 47 1 0 7.215960 -0.105103 1.334872 48 1 0 5.296526 0.420082 -2.482849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596228 4.267137 6.292364 0.000000 5 N 5.057323 3.612348 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711796 3.122573 4.813840 7 N 5.913825 4.733426 6.521571 2.773213 1.349556 8 N 7.137521 4.961751 6.344002 4.780263 2.187893 9 N 9.346056 12.853734 15.787829 9.553872 11.120309 10 C 3.849573 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655245 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080690 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016267 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254169 9.968283 4.388138 5.656433 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647152 21 C 5.939216 3.806908 6.069616 4.199994 1.340827 22 C 1.710502 6.002136 10.143476 5.124970 5.859982 23 C 7.489818 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635059 11.128192 5.189113 6.620377 25 C 7.055328 5.363138 6.576573 4.013981 2.087973 26 C 4.698443 8.709045 12.423473 6.536552 7.700336 27 C 4.972833 8.081393 11.081639 4.940891 6.763974 28 C 6.072931 9.988318 13.529917 7.465473 8.732934 29 C 6.289789 9.444143 12.303418 6.110201 7.916134 30 C 6.761423 10.323633 13.480228 7.286160 8.833762 31 C 8.185746 11.715089 14.740667 8.513462 10.076028 32 H 2.767336 2.329971 6.071570 3.302965 4.099140 33 H 3.258780 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344938 3.353590 2.058699 35 H 4.382843 4.941116 6.928964 2.531789 5.190698 36 H 4.786445 3.888612 5.438763 3.106249 5.164699 37 H 3.829634 4.586550 7.060122 3.847238 5.932807 38 H 5.193100 4.597707 6.379754 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324086 3.846814 40 H 6.933469 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754384 5.442306 42 H 5.844862 3.433860 6.097997 4.874748 2.130485 43 H 2.445343 6.812450 11.102921 6.169388 6.683888 44 H 7.989768 6.364065 7.067373 4.607798 3.129209 45 H 4.428954 8.668100 12.652728 7.015646 7.900123 46 H 4.904740 7.477760 10.168582 4.045328 6.161275 47 H 6.771440 10.836577 14.517397 8.493555 9.611182 48 H 7.113938 9.933201 12.431478 6.284731 8.260934 6 7 8 9 10 6 N 0.000000 7 N 5.093789 0.000000 8 N 6.965282 2.252688 0.000000 9 N 7.608568 10.732325 12.732986 0.000000 10 C 3.230981 2.969158 4.488045 10.390821 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587287 2.425706 3.605244 10.452196 1.545800 13 C 4.669464 3.409329 4.386215 11.829864 1.533406 14 C 3.018704 5.376506 7.009925 10.085419 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296013 4.660024 12.929099 2.574573 17 C 5.495424 3.688846 4.700510 12.221409 2.546873 18 C 1.376535 5.988159 7.756287 6.861725 4.435829 19 C 6.849035 5.215015 5.202813 14.224127 3.864198 20 C 6.830134 4.713759 5.236714 13.573295 3.841973 21 C 6.059427 2.196954 1.323584 12.314969 3.594864 22 C 2.313965 6.459852 7.932408 7.769708 4.804971 23 C 7.391195 5.364039 5.450367 14.493994 4.329291 24 C 2.453225 6.715051 8.616134 5.392294 5.549643 25 C 6.403248 1.322767 1.352569 11.779022 4.116809 26 C 3.743573 7.843617 9.629145 4.830630 6.819566 27 C 2.828296 6.593025 8.676349 4.831228 5.636790 28 C 4.877500 8.717841 10.571960 3.509220 7.924426 29 C 4.213395 7.606960 9.708329 3.509466 6.928204 30 C 5.069972 8.615961 10.612618 2.590977 7.976361 31 C 6.464264 9.754328 11.758183 1.162663 9.295605 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973368 2.730969 4.162089 9.480861 2.159808 34 H 4.067925 3.300848 3.916562 11.132246 2.193589 35 H 2.788832 5.287390 7.161661 9.302558 2.828823 36 H 4.057095 5.499160 6.959186 11.051049 2.764485 37 H 3.250446 6.381109 7.969303 10.119590 3.498866 38 H 3.788915 1.921114 4.050895 9.739348 1.932030 39 H 5.268637 3.537996 4.939604 11.520411 2.709143 40 H 7.581023 6.051590 5.757983 15.063254 4.726869 41 H 7.571757 5.289484 5.822733 13.982244 4.712028 42 H 6.410520 3.226026 2.152651 12.919244 4.004109 43 H 3.358015 7.318713 8.674577 7.741256 5.824134 44 H 7.105980 2.102384 2.149524 11.944759 4.950609 45 H 4.108460 8.207494 9.828120 5.631447 7.095212 46 H 2.446427 5.910052 8.071845 5.650440 4.878544 47 H 5.844301 9.637770 11.410769 3.492093 8.893830 48 H 4.842047 7.791500 9.956101 3.492745 7.269660 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449989 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431398 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938461 5.579249 7.045053 5.325971 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680415 8.326428 6.619282 4.728363 27 C 5.218688 5.878943 7.078318 5.346726 4.120639 28 C 7.360435 7.819861 9.434190 7.689391 5.975594 29 C 6.581059 7.144686 8.348175 6.620500 5.505771 30 C 7.542274 8.027904 9.448895 7.694515 6.305336 31 C 8.916430 9.353270 10.749416 8.998836 7.715493 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149460 2.579398 34 H 2.762756 1.089947 2.829972 4.230684 3.124555 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220051 2.409674 2.727011 3.781537 3.745976 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607362 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919238 6.387159 5.615876 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821963 8.582130 6.943238 4.859594 46 H 4.565196 5.319212 6.248897 4.562725 3.713251 47 H 8.300200 8.702565 10.410476 8.673889 6.872184 48 H 7.043917 7.603006 8.609009 6.935611 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814385 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286216 6.826523 4.501789 4.967775 22 C 6.654406 7.289130 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797222 1.469654 9.267086 9.165122 25 C 4.877423 4.314681 7.252687 5.542762 5.040440 26 C 9.117281 9.143839 2.509713 10.483651 10.510478 27 C 8.133884 7.595245 2.481094 9.431005 8.962481 28 C 10.316546 10.141570 3.778457 11.674542 11.520301 29 C 9.454930 8.764041 3.760549 10.735081 10.120860 30 C 10.473382 9.976695 4.270777 11.794215 11.348872 31 C 11.819979 11.195624 5.699072 13.126109 12.557725 32 H 2.736681 3.856225 4.305582 3.967578 4.822954 33 H 4.135617 4.487368 3.628907 5.466149 5.742812 34 H 2.891523 4.123768 4.787418 4.167558 5.117464 35 H 4.548028 3.839391 4.089584 5.566255 4.988450 36 H 3.346981 3.002522 5.342226 4.128548 3.842474 37 H 4.527342 4.630583 4.294432 5.488985 5.574076 38 H 4.015312 2.893672 4.928855 5.069001 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781605 7.099789 4.361670 5.342906 43 H 7.572972 8.328510 2.219775 8.915377 9.581941 44 H 5.763281 4.862500 7.957093 6.323621 5.493068 45 H 9.229256 9.525601 2.744174 10.600417 10.868396 46 H 7.384652 6.650080 2.668756 8.634110 8.002304 47 H 11.240562 11.164884 4.653918 12.608470 12.543403 48 H 9.804370 8.857221 4.628125 11.028210 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039553 8.844995 0.000000 24 C 7.829483 2.537077 9.800742 0.000000 25 C 2.089262 7.654307 5.589873 7.957185 0.000000 26 C 8.832789 3.023224 11.093420 1.402930 9.031030 27 C 8.047406 3.775618 9.772206 1.402359 7.829134 28 C 9.883733 4.406632 12.200188 2.424391 9.869787 29 C 9.185833 4.956929 11.006871 2.425270 8.778261 30 C 10.048617 5.215271 12.166162 2.801318 9.758634 31 C 11.280686 6.619936 13.437488 4.229632 10.842406 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662902 3.870504 34 H 2.644239 4.596458 5.107482 6.057217 4.134350 35 H 6.395062 4.866626 5.723284 4.890084 6.515650 36 H 6.130169 5.780579 4.312114 6.390233 6.560755 37 H 6.992282 4.638625 5.929270 5.349248 7.579683 38 H 3.676276 5.656398 5.115818 5.627094 3.138940 39 H 4.673778 7.271875 3.372226 7.419976 4.258821 40 H 5.013291 8.508961 2.162165 9.982555 6.291774 41 H 5.752772 9.428328 2.144642 9.837118 5.505495 42 H 1.081205 6.933268 5.137591 8.217415 3.149046 43 H 7.602571 1.080620 9.816390 2.947119 8.460698 44 H 3.135031 8.473566 6.176474 8.521375 1.081467 45 H 8.944300 2.725135 11.329614 2.165027 9.367682 46 H 7.483581 4.041561 8.876598 2.146432 7.166167 47 H 10.712003 5.065679 13.185175 3.407463 10.756215 48 H 9.546128 5.899337 11.167650 3.408631 8.920584 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702584 5.025471 6.817182 6.259823 7.062623 34 H 7.053637 6.555587 8.283055 7.862073 8.645637 35 H 6.244830 4.653610 7.180609 5.842775 7.012819 36 H 7.699452 6.337512 8.754493 7.578653 8.706200 37 H 6.537395 5.502612 7.626072 6.756041 7.725640 38 H 6.922975 5.327178 7.787112 6.403090 7.564544 39 H 8.795958 7.039753 9.685864 8.116176 9.387704 40 H 11.140776 10.253877 12.380381 11.585397 12.589261 41 H 11.208758 9.502717 12.145380 10.583305 11.865241 42 H 9.154067 8.592051 10.284742 9.786217 10.577772 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592887 8.246445 10.320255 9.076168 10.086551 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382944 3.255845 0.000000 34 H 10.009862 2.600634 1.779359 0.000000 35 H 8.253053 3.058782 4.262318 4.741963 0.000000 36 H 9.983781 2.497216 4.715091 4.522283 1.776201 37 H 9.031894 2.474115 4.856191 4.871233 1.774238 38 H 8.735377 4.031689 2.595584 3.460928 3.485534 39 H 10.537991 4.316357 4.524811 4.583186 3.536930 40 H 13.947821 4.492465 6.144168 4.647941 6.436509 41 H 13.011052 5.802915 6.595919 6.117681 5.550416 42 H 11.855699 4.892661 3.584229 2.543385 6.828131 43 H 6.630502 5.142563 4.653862 5.377227 5.923071 44 H 11.074539 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841228 5.856624 7.034470 6.728136 46 H 4.595268 5.568565 4.592414 6.086670 3.763697 47 H 2.674670 8.952494 7.678850 9.101169 8.210636 48 H 2.674656 8.044176 6.784541 8.412424 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162303 4.703723 2.407472 0.000000 40 H 4.931347 6.133354 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394133 7.165901 4.506793 5.344419 4.653005 43 H 6.815868 5.598942 6.650989 8.332527 9.348825 44 H 7.244220 8.325858 3.662486 4.640538 7.107507 45 H 8.026960 6.782037 7.417678 9.289813 11.168922 46 H 5.484472 4.851480 4.468819 6.039688 9.508453 47 H 9.750027 8.557638 8.798342 10.735791 13.276508 48 H 7.809851 7.144080 6.524217 8.104404 11.935767 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473563 7.597259 0.000000 44 H 5.767378 4.166331 9.282253 0.000000 45 H 11.639415 9.143783 2.246337 10.010940 0.000000 46 H 8.494634 8.087909 4.795981 7.560263 4.296988 47 H 13.190843 11.066383 4.697614 11.212179 2.451832 48 H 10.536124 10.232576 6.345081 9.104613 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966735268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2465 688. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002898 -0.000001993 2 9 0.000000280 -0.000002233 -0.000000710 3 9 -0.000000158 0.000001155 -0.000000195 4 8 -0.000000236 0.000001367 0.000000543 5 7 -0.000000037 -0.000000904 0.000002688 6 7 0.000000019 -0.000000195 -0.000001251 7 7 -0.000000289 0.000000223 0.000003484 8 7 -0.000000157 -0.000001086 0.000004871 9 7 -0.000000248 0.000002494 -0.000000041 10 6 -0.000000009 -0.000000039 0.000000130 11 6 0.000000129 -0.000000333 -0.000001540 12 6 0.000000063 -0.000001285 0.000001254 13 6 -0.000000065 0.000000343 -0.000000047 14 6 0.000000037 0.000001001 -0.000002628 15 6 0.000000212 -0.000000976 -0.000001542 16 6 0.000000161 -0.000000800 -0.000000390 17 6 -0.000000182 0.000001740 0.000000383 18 6 0.000000213 -0.000001008 -0.000001330 19 6 0.000000086 -0.000000565 -0.000000436 20 6 -0.000000255 0.000002072 0.000000245 21 6 0.000000052 -0.000001922 0.000003596 22 6 0.000000414 -0.000002606 -0.000001675 23 6 -0.000000078 0.000000915 -0.000000130 24 6 0.000000110 -0.000000318 -0.000001074 25 6 -0.000000230 0.000000131 0.000004693 26 6 0.000000256 -0.000001124 -0.000001183 27 6 -0.000000066 0.000001252 -0.000000760 28 6 0.000000119 -0.000000378 -0.000001056 29 6 -0.000000067 0.000001966 -0.000000345 30 6 -0.000000030 0.000001169 -0.000000563 31 6 -0.000000476 0.000001776 -0.000000140 32 1 0.000000272 -0.000001293 -0.000001995 33 1 0.000000066 -0.000001382 0.000001331 34 1 0.000000251 -0.000002356 0.000000791 35 1 -0.000000098 0.000001921 -0.000002251 36 1 -0.000000012 0.000001427 -0.000002694 37 1 0.000000143 0.000000674 -0.000003804 38 1 -0.000000252 0.000001396 0.000001641 39 1 -0.000000354 0.000002655 0.000000596 40 1 0.000000215 -0.000001473 -0.000000754 41 1 -0.000000412 0.000003194 0.000000500 42 1 0.000000161 -0.000002883 0.000003155 43 1 0.000000532 -0.000003466 -0.000001837 44 1 -0.000000459 0.000001031 0.000005615 45 1 0.000000360 -0.000002330 -0.000001442 46 1 -0.000000201 0.000001858 -0.000000613 47 1 0.000000151 -0.000001058 -0.000000991 48 1 -0.000000383 0.000003154 -0.000000107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000034 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 80 Trust test= 0.00D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00185 0.00290 0.00309 0.00485 Eigenvalues --- 0.00567 0.00995 0.01238 0.01500 0.01514 Eigenvalues --- 0.01812 0.01938 0.01963 0.02063 0.02080 Eigenvalues --- 0.02118 0.02138 0.02163 0.02174 0.02185 Eigenvalues --- 0.02209 0.02215 0.02219 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02291 0.02307 0.02473 Eigenvalues --- 0.02520 0.02751 0.02936 0.03921 0.04628 Eigenvalues --- 0.04897 0.04963 0.05547 0.05611 0.05668 Eigenvalues --- 0.05757 0.05890 0.06481 0.06725 0.07093 Eigenvalues --- 0.07467 0.08217 0.08999 0.09420 0.12391 Eigenvalues --- 0.13857 0.14717 0.15048 0.15534 0.15981 Eigenvalues --- 0.15993 0.16001 0.16007 0.16012 0.16032 Eigenvalues --- 0.16065 0.16099 0.16216 0.16766 0.16993 Eigenvalues --- 0.17864 0.18664 0.20307 0.21517 0.21979 Eigenvalues --- 0.22645 0.22813 0.23325 0.23865 0.24050 Eigenvalues --- 0.24223 0.24484 0.24855 0.24944 0.24969 Eigenvalues --- 0.25132 0.25834 0.26040 0.26633 0.27426 Eigenvalues --- 0.28498 0.29343 0.29749 0.30662 0.31561 Eigenvalues --- 0.31999 0.32983 0.34092 0.34455 0.34479 Eigenvalues --- 0.34543 0.34576 0.34798 0.35197 0.35392 Eigenvalues --- 0.35415 0.35431 0.35485 0.35527 0.35589 Eigenvalues --- 0.35647 0.35829 0.35944 0.36098 0.36541 Eigenvalues --- 0.36835 0.41268 0.41971 0.42564 0.42913 Eigenvalues --- 0.43110 0.43948 0.45401 0.45869 0.46355 Eigenvalues --- 0.46560 0.47167 0.47446 0.47670 0.47942 Eigenvalues --- 0.48870 0.49513 0.50002 0.50514 0.52196 Eigenvalues --- 0.53284 0.54352 0.56699 0.57241 0.61548 Eigenvalues --- 0.63399 0.66300 1.26800 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-1.86106043D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.67411 0.32589 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-7.522937D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701421 2.561184 2 9 0 -3.564263 -1.136280 1.728154 3 9 0 -6.998736 -1.092908 -1.443909 4 8 0 -0.864813 0.296735 -1.249748 5 7 0 -2.135869 2.031926 0.742665 6 7 0 1.551016 -1.019916 0.226957 7 7 0 -1.833842 2.740132 -0.365723 8 7 0 -3.515651 3.729802 0.759744 9 7 0 8.659653 0.910989 -1.678086 10 6 0 -1.554960 -0.206887 -0.135097 11 6 0 -0.884069 -1.560084 0.255041 12 6 0 -1.434241 0.798754 1.032641 13 6 0 -3.029957 -0.450573 -0.476176 14 6 0 -0.801549 -2.504402 -0.945381 15 6 0 0.479739 -1.381718 0.865173 16 6 0 -3.962326 -0.899061 0.459806 17 6 0 -3.507837 -0.232061 -1.769784 18 6 0 2.650977 -0.965567 1.052779 19 6 0 -5.296982 -1.122453 0.166629 20 6 0 -4.838931 -0.442356 -2.115210 21 6 0 -3.140107 2.632438 1.397422 22 6 0 2.402167 -1.304315 2.359817 23 6 0 -5.712421 -0.884543 -1.134624 24 6 0 3.947830 -0.566671 0.488035 25 6 0 -2.691151 3.746057 -0.312346 26 6 0 5.110760 -0.517908 1.271252 27 6 0 4.033803 -0.223786 -0.869039 28 6 0 6.322871 -0.138933 0.720191 29 6 0 5.241055 0.156707 -1.431921 30 6 0 6.395018 0.201335 -0.638384 31 6 0 7.643412 0.592562 -1.211565 32 1 0 -1.525328 -2.012136 1.017939 33 1 0 -0.377091 1.029827 1.186997 34 1 0 -1.850450 0.392201 1.954307 35 1 0 -0.146622 -2.086737 -1.711484 36 1 0 -1.792539 -2.664970 -1.377577 37 1 0 -0.401306 -3.472349 -0.632998 38 1 0 -1.066615 1.250593 -1.305570 39 1 0 -2.801707 0.105719 -2.519915 40 1 0 -5.984015 -1.469513 0.929112 41 1 0 -5.197473 -0.269607 -3.123637 42 1 0 -3.552779 2.246320 2.319169 43 1 0 3.084785 -1.344097 3.196591 44 1 0 -2.712555 4.514144 -1.073368 45 1 0 5.075957 -0.779052 2.323673 46 1 0 3.135647 -0.260163 -1.475019 47 1 0 7.215947 -0.105092 1.334886 48 1 0 5.296511 0.420137 -2.482828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596247 4.267138 6.292363 0.000000 5 N 5.057348 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711796 3.122572 4.813815 7 N 5.913855 4.733418 6.521565 2.773212 1.349556 8 N 7.137543 4.961748 6.344013 4.780267 2.187893 9 N 9.346055 12.853712 15.787831 9.553859 11.120244 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655267 2.960589 6.377719 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906505 14 C 3.917913 4.080703 6.375420 2.818335 5.020775 15 C 1.747011 4.142334 7.832169 3.016275 4.302252 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254157 9.968282 4.388145 5.656415 19 C 6.530138 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647157 21 C 5.939235 3.806906 6.069629 4.199998 1.340827 22 C 1.710502 6.002127 10.143472 5.124986 5.859988 23 C 7.489814 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635044 11.128192 5.189113 6.620343 25 C 7.055356 5.363132 6.576573 4.013982 2.087973 26 C 4.698443 8.709028 12.423471 6.536555 7.700304 27 C 4.972832 8.081377 11.081642 4.940882 6.763924 28 C 6.072931 9.988298 13.529916 7.465471 8.732892 29 C 6.289789 9.444125 12.303421 6.110189 7.916076 30 C 6.761423 10.323613 13.480229 7.286151 8.833707 31 C 8.185746 11.715068 14.740668 8.513451 10.075967 32 H 2.767333 2.329975 6.071563 3.302964 4.099143 33 H 3.258813 3.891393 7.434639 2.590950 2.072422 34 H 3.393695 2.307500 6.344941 3.353590 2.058698 35 H 4.382833 4.941128 6.928980 2.531785 5.190697 36 H 4.786436 3.888632 5.438775 3.106238 5.164701 37 H 3.829614 4.586562 7.060128 3.847235 5.932807 38 H 5.193126 4.597705 6.379750 0.976568 2.439068 39 H 6.457741 4.491118 4.495504 2.324085 3.846822 40 H 6.933461 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754382 5.442312 42 H 5.844875 3.433863 6.098018 4.874753 2.130485 43 H 2.445343 6.812439 11.102915 6.169406 6.683899 44 H 7.989798 6.364058 7.067368 4.607798 3.129209 45 H 4.428955 8.668083 12.652724 7.015654 7.900102 46 H 4.904739 7.477746 10.168587 4.045314 6.161223 47 H 6.771441 10.836556 14.517394 8.493555 9.611141 48 H 7.113938 9.933183 12.431483 6.284714 8.260868 6 7 8 9 10 6 N 0.000000 7 N 5.093771 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608567 10.732264 12.732900 0.000000 10 C 3.230973 2.969156 4.488048 10.390802 0.000000 11 C 2.494436 4.447390 5.929827 10.046184 1.559950 12 C 3.587262 2.425707 3.605244 10.452145 1.545800 13 C 4.669460 3.409324 4.386221 11.829853 1.533406 14 C 3.018715 5.376502 7.009929 10.085440 2.550052 15 C 1.298405 4.884405 6.488597 8.867675 2.553579 16 C 5.519581 4.296006 4.660027 12.929084 2.574573 17 C 5.495424 3.688845 4.700524 12.221406 2.546873 18 C 1.376535 5.988152 7.756266 6.861725 4.435825 19 C 6.849032 5.215008 5.202817 14.224118 3.864199 20 C 6.830135 4.713756 5.236729 13.573297 3.841973 21 C 6.059399 2.196954 1.323584 12.314888 3.594868 22 C 2.313965 6.459868 7.932411 7.769708 4.804976 23 C 7.391194 5.364034 5.450377 14.493992 4.329291 24 C 2.453225 6.715027 8.616093 5.392294 5.549634 25 C 6.403228 1.322767 1.352569 11.778948 4.116809 26 C 3.743573 7.843597 9.629104 4.830630 6.819558 27 C 2.828296 6.592981 8.676292 4.831227 5.636774 28 C 4.877500 8.717809 10.571905 3.509220 7.924415 29 C 4.213395 7.606907 9.708259 3.509466 6.928186 30 C 5.069972 8.615914 10.612549 2.590977 7.976345 31 C 6.464264 9.754273 11.758104 1.162663 9.295587 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973335 2.730972 4.162087 9.480800 2.159807 34 H 4.067897 3.300848 3.916562 11.132191 2.193589 35 H 2.788841 5.287385 7.161665 9.302578 2.828824 36 H 4.057103 5.499153 6.959193 11.051068 2.764484 37 H 3.250463 6.381106 7.969307 10.119627 3.498866 38 H 3.788911 1.921113 4.050898 9.739321 1.932030 39 H 5.268639 3.537998 4.939621 11.520412 2.709143 40 H 7.581019 6.051582 5.757984 15.063242 4.726869 41 H 7.571760 5.289483 5.822752 13.982252 4.712028 42 H 6.410490 3.226026 2.152651 12.919159 4.004114 43 H 3.358015 7.318736 8.674585 7.741256 5.824141 44 H 7.105963 2.102384 2.149524 11.944686 4.950608 45 H 4.108460 8.207487 9.828091 5.631446 7.095209 46 H 2.446426 5.910003 8.071787 5.650440 4.878527 47 H 5.844301 9.637742 11.410715 3.492092 8.893819 48 H 4.842047 7.791434 9.956021 3.492745 7.269639 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813422 4.486560 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449971 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609358 6.111032 5.431392 22 C 3.910863 4.571906 6.187059 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938462 5.579218 7.045047 5.325982 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169019 6.680387 8.326422 6.619291 4.728364 27 C 5.218689 5.878901 7.078310 5.346744 4.120639 28 C 7.360436 7.819825 9.434182 7.689404 5.975594 29 C 6.581060 7.144638 8.348165 6.620520 5.505771 30 C 7.542275 8.027859 9.448885 7.694533 6.305336 31 C 8.916431 9.353221 10.749405 8.998856 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185002 3.537886 1.091003 2.743819 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781533 3.745984 39 H 3.761996 3.869226 2.130359 3.645891 4.943599 40 H 5.145097 5.084899 3.426300 5.607376 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919251 6.387168 5.615867 43 H 4.944812 5.449411 7.188717 5.797054 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356978 6.821944 8.582126 6.943244 4.859594 46 H 4.565197 5.319167 6.248889 4.562745 3.713251 47 H 8.300201 8.702531 10.410468 8.673901 6.872184 48 H 7.043917 7.602953 8.608999 6.935634 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640167 6.814388 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745217 4.286231 6.826498 4.501797 4.967791 22 C 6.654401 7.289134 1.372955 8.007499 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917187 7.797223 1.469654 9.267079 9.165125 25 C 4.877420 4.314687 7.252676 5.542758 5.040444 26 C 9.117270 9.143840 2.509713 10.483643 10.510479 27 C 8.133874 7.595245 2.481094 9.431000 8.962484 28 C 10.316534 10.141571 3.778457 11.674533 11.520303 29 C 9.454919 8.764040 3.760549 10.735075 10.120863 30 C 10.473369 9.976694 4.270777 11.794207 11.348875 31 C 11.819965 11.195622 5.699072 13.126099 12.557727 32 H 2.736679 3.856217 4.305583 3.967574 4.822945 33 H 4.135617 4.487369 3.628885 5.466149 5.742813 34 H 2.891524 4.123771 4.787393 4.167560 5.117468 35 H 4.548041 3.839399 4.089588 5.566270 4.988461 36 H 3.346997 3.002519 5.342231 4.128566 3.842476 37 H 4.527350 4.630581 4.294442 5.488994 5.574076 38 H 4.015310 2.893670 4.928860 5.068997 4.213308 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676735 4.781624 7.099757 4.361686 5.342929 43 H 7.572966 8.328515 2.219775 8.915369 9.581943 44 H 5.763275 4.862503 7.957086 6.323614 5.493069 45 H 9.229246 9.525603 2.744174 10.600407 10.868397 46 H 7.384644 6.650079 2.668756 8.634106 8.002308 47 H 11.240549 11.164884 4.653918 12.608460 12.543405 48 H 9.804359 8.857219 4.628125 11.028205 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039566 8.844991 0.000000 24 C 7.829440 2.537077 9.800741 0.000000 25 C 2.089262 7.654319 5.589872 7.957155 0.000000 26 C 8.832746 3.023224 11.093417 1.402930 9.031002 27 C 8.047350 3.775618 9.772207 1.402359 7.829085 28 C 9.883677 4.406632 12.200185 2.424391 9.869745 29 C 9.185766 4.956929 11.006871 2.425270 8.778199 30 C 10.048551 5.215271 12.166160 2.801318 9.758577 31 C 11.280611 6.619936 13.437486 4.229631 10.842339 32 H 4.931895 4.210328 4.841151 5.685563 6.023752 33 H 3.201078 3.814184 6.125397 4.662864 3.870505 34 H 2.644239 4.596450 5.107485 6.057181 4.134350 35 H 6.395065 4.866622 5.723299 4.890095 6.515650 36 H 6.130179 5.780576 4.312125 6.390243 6.560754 37 H 6.992286 4.638618 5.929275 5.349268 7.579683 38 H 3.676279 5.656418 5.115814 5.627089 3.138941 39 H 4.673794 7.271883 3.372226 7.419981 4.258831 40 H 5.013296 8.508951 2.162165 9.982546 6.291767 41 H 5.752790 9.428331 2.144642 9.837124 5.505502 42 H 1.081205 6.933256 5.137611 8.217367 3.149046 43 H 7.602573 1.080620 9.816386 2.947119 8.460717 44 H 3.135031 8.473583 6.176470 8.521350 1.081467 45 H 8.944267 2.725135 11.329610 2.165027 9.367667 46 H 7.483525 4.041561 8.876600 2.146432 7.166114 47 H 10.711948 5.065679 13.185171 3.407462 10.756176 48 H 9.546053 5.899337 11.167651 3.408630 8.920509 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702551 5.025417 6.817139 6.259762 7.062568 34 H 7.053602 6.555544 8.283013 7.862025 8.645589 35 H 6.244838 4.653628 7.180621 5.842795 7.012836 36 H 7.699461 6.337527 8.754505 7.578671 8.706216 37 H 6.537413 5.502643 7.626096 6.756076 7.725672 38 H 6.922974 5.327158 7.787104 6.403065 7.564525 39 H 8.795964 7.039756 9.685869 8.116178 9.387707 40 H 11.140765 10.253870 12.380368 11.585389 12.589250 41 H 11.208763 9.502725 12.145386 10.583313 11.865248 42 H 9.154015 8.591992 10.284679 9.786147 10.577701 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592865 8.246398 10.320218 9.076108 10.086497 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382885 3.255851 0.000000 34 H 10.009810 2.600640 1.779359 0.000000 35 H 8.253071 3.058782 4.262309 4.741960 0.000000 36 H 9.983798 2.497216 4.715088 4.522289 1.776201 37 H 9.031928 2.474114 4.856187 4.871233 1.774238 38 H 8.735353 4.031689 2.595586 3.460930 3.485531 39 H 10.537993 4.316348 4.524812 4.583189 3.536933 40 H 13.947810 4.492463 6.144168 4.647942 6.436526 41 H 13.011060 5.802906 6.595921 6.117685 5.550426 42 H 11.855618 4.892669 3.584225 2.543385 6.828137 43 H 6.630502 5.142561 4.653876 5.377224 5.923065 44 H 11.074473 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856604 7.034442 6.728140 46 H 4.595268 5.568567 4.592355 6.086626 3.763719 47 H 2.674669 8.952495 7.678811 9.101129 8.210646 48 H 2.674656 8.044179 6.784475 8.412372 6.042109 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162290 4.703717 2.407471 0.000000 40 H 4.931369 6.133365 6.047611 4.950174 0.000000 41 H 4.514429 6.282043 4.762391 2.499009 4.299208 42 H 6.394150 7.165909 4.506797 5.344438 4.653018 43 H 6.815863 5.598932 6.651014 8.332537 9.348813 44 H 7.244216 8.325856 3.662486 4.640545 7.107498 45 H 8.026966 6.782048 7.417685 9.289820 11.168909 46 H 5.484488 4.851513 4.468792 6.039690 9.508449 47 H 9.750038 8.557660 8.798336 10.735796 13.276494 48 H 7.809872 7.144120 6.524183 8.104404 11.935760 41 42 43 44 45 41 H 0.000000 42 H 6.217640 0.000000 43 H 10.473567 7.597250 0.000000 44 H 5.767382 4.166331 9.282278 0.000000 45 H 11.639420 9.143740 2.246337 10.010931 0.000000 46 H 8.494641 8.087853 4.795981 7.560212 4.296988 47 H 13.190849 11.066319 4.697615 11.212145 2.451832 48 H 10.536133 10.232500 6.345081 9.104538 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972255841 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2578. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2578. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2281 2079. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002882 -0.000001869 2 9 0.000000338 -0.000002231 -0.000000664 3 9 -0.000000072 0.000001171 -0.000000182 4 8 -0.000000157 0.000001316 0.000000581 5 7 -0.000000067 -0.000001081 0.000002757 6 7 0.000000152 -0.000000159 -0.000001305 7 7 -0.000000170 0.000000307 0.000003449 8 7 -0.000000142 -0.000001200 0.000004859 9 7 -0.000000286 0.000002454 -0.000000037 10 6 -0.000000018 0.000000106 0.000000054 11 6 0.000000151 -0.000000426 -0.000001569 12 6 0.000000105 -0.000001319 0.000001189 13 6 0.000000000 0.000000301 0.000000058 14 6 0.000000032 0.000001016 -0.000002657 15 6 0.000000190 -0.000000984 -0.000001529 16 6 0.000000057 -0.000000805 -0.000000431 17 6 -0.000000277 0.000001787 0.000000256 18 6 0.000000189 -0.000001085 -0.000001353 19 6 0.000000101 -0.000000564 -0.000000474 20 6 -0.000000247 0.000002074 0.000000272 21 6 -0.000000050 -0.000001711 0.000003482 22 6 0.000000387 -0.000002511 -0.000001718 23 6 -0.000000153 0.000000864 -0.000000100 24 6 0.000000092 -0.000000306 -0.000001092 25 6 -0.000000342 0.000000188 0.000004786 26 6 0.000000207 -0.000001128 -0.000001152 27 6 -0.000000135 0.000001230 -0.000000661 28 6 0.000000110 -0.000000431 -0.000000868 29 6 -0.000000252 0.000001958 -0.000000456 30 6 -0.000000101 0.000001122 -0.000000526 31 6 -0.000000170 0.000001893 -0.000000260 32 1 0.000000268 -0.000001272 -0.000001972 33 1 0.000000111 -0.000001415 0.000001333 34 1 0.000000226 -0.000002378 0.000000803 35 1 -0.000000100 0.000001919 -0.000002250 36 1 -0.000000014 0.000001434 -0.000002685 37 1 0.000000140 0.000000672 -0.000003794 38 1 -0.000000275 0.000001411 0.000001712 39 1 -0.000000350 0.000002679 0.000000615 40 1 0.000000226 -0.000001481 -0.000000766 41 1 -0.000000411 0.000003199 0.000000501 42 1 0.000000175 -0.000002913 0.000003124 43 1 0.000000509 -0.000003464 -0.000001852 44 1 -0.000000441 0.000001017 0.000005629 45 1 0.000000350 -0.000002337 -0.000001489 46 1 -0.000000179 0.000001876 -0.000000619 47 1 0.000000190 -0.000001069 -0.000000991 48 1 -0.000000366 0.000003161 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001524 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 0.000000025 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 81 DE= 3.41D-11 DEPred=-7.52D-12 R=-4.53D+00 Trust test=-4.53D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 ITU= 0 Eigenvalues --- 0.00043 0.00185 0.00284 0.00309 0.00479 Eigenvalues --- 0.00558 0.00993 0.01237 0.01499 0.01513 Eigenvalues --- 0.01811 0.01935 0.01959 0.02063 0.02080 Eigenvalues --- 0.02119 0.02138 0.02163 0.02173 0.02186 Eigenvalues --- 0.02207 0.02214 0.02219 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02291 0.02309 0.02473 Eigenvalues --- 0.02520 0.02752 0.02948 0.03916 0.04656 Eigenvalues --- 0.04894 0.04961 0.05546 0.05611 0.05667 Eigenvalues --- 0.05757 0.05891 0.06443 0.06744 0.07117 Eigenvalues --- 0.07468 0.08211 0.08991 0.09426 0.12394 Eigenvalues --- 0.13864 0.14747 0.15063 0.15529 0.15979 Eigenvalues --- 0.15993 0.16000 0.16006 0.16012 0.16032 Eigenvalues --- 0.16066 0.16098 0.16217 0.16784 0.16980 Eigenvalues --- 0.17823 0.18678 0.20325 0.21548 0.21981 Eigenvalues --- 0.22654 0.22828 0.23324 0.23836 0.24058 Eigenvalues --- 0.24242 0.24489 0.24856 0.24949 0.24971 Eigenvalues --- 0.25131 0.25835 0.26047 0.26630 0.27417 Eigenvalues --- 0.28564 0.29340 0.29927 0.30641 0.31470 Eigenvalues --- 0.31995 0.32991 0.34093 0.34455 0.34485 Eigenvalues --- 0.34543 0.34580 0.34799 0.35201 0.35376 Eigenvalues --- 0.35415 0.35429 0.35483 0.35527 0.35588 Eigenvalues --- 0.35647 0.35829 0.35945 0.36103 0.36550 Eigenvalues --- 0.36854 0.41299 0.41992 0.42562 0.42927 Eigenvalues --- 0.43116 0.43967 0.45392 0.45858 0.46341 Eigenvalues --- 0.46567 0.47182 0.47428 0.47681 0.47952 Eigenvalues --- 0.48872 0.49552 0.50080 0.50469 0.52269 Eigenvalues --- 0.53294 0.54366 0.56681 0.57254 0.61568 Eigenvalues --- 0.63373 0.66297 1.26807 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-1.29231353D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.34757531D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73051 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10536 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00001 -0.00001 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00001 -0.00001 1.10153 D12 -3.12226 -0.00000 0.00000 -0.00001 -0.00001 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00001 -0.00001 2.11188 D14 -2.08497 -0.00000 0.00000 -0.00001 -0.00001 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00001 -0.00001 -0.02559 D16 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00001 1.24451 D32 -2.99042 -0.00000 0.00000 -0.00001 -0.00001 -2.99044 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00001 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 0.00000 0.00000 -0.00001 -0.00001 1.17262 D37 -2.94205 -0.00000 0.00000 -0.00001 -0.00001 -2.94207 D38 -0.89382 0.00000 0.00000 -0.00001 -0.00001 -0.89383 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D50 1.12695 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00001 -0.00001 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15952 -0.00000 0.00000 -0.00001 -0.00001 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91791 -0.00000 0.00000 -0.00003 -0.00003 1.91788 D64 -1.25099 -0.00000 0.00000 -0.00003 -0.00003 -1.25102 D65 -2.18512 -0.00000 0.00000 -0.00003 -0.00003 -2.18516 D66 0.92917 -0.00000 0.00000 -0.00003 -0.00003 0.92914 D67 -0.12000 -0.00000 0.00000 -0.00003 -0.00003 -0.12003 D68 2.99429 -0.00000 0.00000 -0.00003 -0.00003 2.99426 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11893 0.00000 0.00000 -0.00001 -0.00001 -3.11894 D90 0.02291 0.00000 0.00000 -0.00001 -0.00001 0.02290 D91 0.02151 0.00000 0.00000 -0.00002 -0.00002 0.02150 D92 -3.11983 -0.00000 0.00000 -0.00002 -0.00002 -3.11985 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000043 0.000004 NO Predicted change in Energy=-7.824945D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701357 2.561197 2 9 0 -3.564269 -1.136314 1.728136 3 9 0 -6.998719 -1.092933 -1.443952 4 8 0 -0.864810 0.296771 -1.249722 5 7 0 -2.135904 2.031927 0.742695 6 7 0 1.551025 -1.019907 0.226955 7 7 0 -1.833868 2.740151 -0.365679 8 7 0 -3.515711 3.729783 0.759772 9 7 0 8.659682 0.910892 -1.678123 10 6 0 -1.554963 -0.206871 -0.135084 11 6 0 -0.884061 -1.560065 0.255046 12 6 0 -1.434266 0.798759 1.032666 13 6 0 -3.029954 -0.450568 -0.476178 14 6 0 -0.801535 -2.504375 -0.945382 15 6 0 0.479746 -1.381691 0.865177 16 6 0 -3.962326 -0.899080 0.459790 17 6 0 -3.507827 -0.232041 -1.769787 18 6 0 2.650985 -0.965542 1.052779 19 6 0 -5.296977 -1.122484 0.166599 20 6 0 -4.838916 -0.442346 -2.115226 21 6 0 -3.140162 2.632417 1.397442 22 6 0 2.402171 -1.304259 2.359825 23 6 0 -5.712409 -0.884558 -1.134654 24 6 0 3.947841 -0.566668 0.488028 25 6 0 -2.691192 3.746063 -0.312304 26 6 0 5.110766 -0.517877 1.271250 27 6 0 4.033823 -0.223835 -0.869058 28 6 0 6.322881 -0.138926 0.720182 29 6 0 5.241079 0.156633 -1.431948 30 6 0 6.395038 0.201288 -0.638406 31 6 0 7.643437 0.592487 -1.211594 32 1 0 -1.525316 -2.012126 1.017942 33 1 0 -0.377120 1.029842 1.187035 34 1 0 -1.850480 0.392192 1.954324 35 1 0 -0.146613 -2.086700 -1.711484 36 1 0 -1.792524 -2.664950 -1.377576 37 1 0 -0.401283 -3.472321 -0.633005 38 1 0 -1.066618 1.250628 -1.305534 39 1 0 -2.801695 0.105759 -2.519907 40 1 0 -5.984011 -1.469563 0.929071 41 1 0 -5.197453 -0.269584 -3.123653 42 1 0 -3.552845 2.246280 2.319177 43 1 0 3.084786 -1.344026 3.196600 44 1 0 -2.712593 4.514161 -1.073315 45 1 0 5.075956 -0.778978 2.323682 46 1 0 3.135672 -0.260232 -1.475043 47 1 0 7.215954 -0.105064 1.334881 48 1 0 5.296543 0.420022 -2.482865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596224 4.267137 6.292364 0.000000 5 N 5.057316 3.612349 6.180060 2.931923 0.000000 6 N 2.560017 5.332292 8.711796 3.122575 4.813847 7 N 5.913817 4.733427 6.521572 2.773213 1.349556 8 N 7.137514 4.961753 6.344000 4.780263 2.187893 9 N 9.346055 12.853740 15.787833 9.553879 11.120331 10 C 3.849570 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087568 6.363477 2.390091 3.835012 12 C 3.655238 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917927 4.080686 6.375409 2.818341 5.020775 15 C 1.747011 4.142338 7.832170 3.016266 4.302256 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249062 3.613359 3.610212 2.745114 3.649696 18 C 2.535368 6.254171 9.968283 4.388138 5.656437 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133874 4.647151 21 C 5.939209 3.806909 6.069614 4.199994 1.340827 22 C 1.710502 6.002136 10.143476 5.124967 5.859980 23 C 7.489818 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635062 11.128193 5.189115 6.620386 25 C 7.055321 5.363140 6.576572 4.013981 2.087973 26 C 4.698442 8.709044 12.423472 6.536548 7.700331 27 C 4.972833 8.081402 11.081644 4.940905 6.764004 28 C 6.072931 9.988318 13.529917 7.465471 8.732936 29 C 6.289789 9.444152 12.303423 6.110215 7.916166 30 C 6.761423 10.323638 13.480231 7.286166 8.833779 31 C 8.185746 11.715095 14.740670 8.513469 10.076048 32 H 2.767337 2.329969 6.071571 3.302965 4.099139 33 H 3.258772 3.891393 7.434638 2.590950 2.072422 34 H 3.393675 2.307502 6.344938 3.353590 2.058698 35 H 4.382846 4.941113 6.928961 2.531791 5.190699 36 H 4.786448 3.888607 5.438760 3.106250 5.164698 37 H 3.829640 4.586545 7.060119 3.847239 5.932807 38 H 5.193094 4.597707 6.379754 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324087 3.846813 40 H 6.933468 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754384 5.442304 42 H 5.844855 3.433861 6.097994 4.874748 2.130485 43 H 2.445342 6.812450 11.102921 6.169384 6.683884 44 H 7.989760 6.364067 7.067372 4.607797 3.129209 45 H 4.428953 8.668094 12.652724 7.015636 7.900103 46 H 4.904741 7.477773 10.168590 4.045352 6.161320 47 H 6.771440 10.836575 14.517395 8.493550 9.611174 48 H 7.113939 9.933213 12.431486 6.284751 8.260977 6 7 8 9 10 6 N 0.000000 7 N 5.093795 0.000000 8 N 6.965290 2.252688 0.000000 9 N 7.608568 10.732348 12.733015 0.000000 10 C 3.230984 2.969158 4.488045 10.390829 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587294 2.425707 3.605244 10.452212 1.545800 13 C 4.669466 3.409329 4.386213 11.829870 1.533406 14 C 3.018702 5.376507 7.009924 10.085414 2.550052 15 C 1.298405 4.884403 6.488601 8.867676 2.553578 16 C 5.519588 4.296014 4.660024 12.929105 2.574573 17 C 5.495425 3.688846 4.700508 12.221414 2.546874 18 C 1.376536 5.988162 7.756292 6.861725 4.435830 19 C 6.849036 5.215016 5.202812 14.224132 3.864198 20 C 6.830135 4.713758 5.236711 13.573299 3.841973 21 C 6.059434 2.196954 1.323584 12.314994 3.594864 22 C 2.313965 6.459848 7.932406 7.769708 4.804969 23 C 7.391195 5.364040 5.450365 14.493998 4.329291 24 C 2.453225 6.715060 8.616145 5.392294 5.549646 25 C 6.403255 1.322767 1.352569 11.779049 4.116809 26 C 3.743574 7.843610 9.629140 4.830630 6.819563 27 C 2.828297 6.593057 8.676384 4.831227 5.636802 28 C 4.877501 8.717840 10.571962 3.509220 7.924426 29 C 4.213396 7.606995 9.708368 3.509466 6.928216 30 C 5.069973 8.615979 10.612639 2.590977 7.976367 31 C 6.464265 9.754349 11.758209 1.162663 9.295612 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973377 2.730969 4.162089 9.480880 2.159808 34 H 4.067931 3.300848 3.916562 11.132261 2.193589 35 H 2.788829 5.287392 7.161662 9.302553 2.828824 36 H 4.057093 5.499160 6.959184 11.051044 2.764485 37 H 3.250442 6.381110 7.969303 10.119580 3.498866 38 H 3.788919 1.921114 4.050895 9.739361 1.932030 39 H 5.268638 3.537995 4.939601 11.520417 2.709144 40 H 7.581024 6.051591 5.757983 15.063259 4.726869 41 H 7.571758 5.289483 5.822730 13.982248 4.712028 42 H 6.410528 3.226026 2.152651 12.919268 4.004108 43 H 3.358015 7.318708 8.674574 7.741255 5.824132 44 H 7.105986 2.102384 2.149524 11.944789 4.950609 45 H 4.108460 8.207472 9.828097 5.631447 7.095204 46 H 2.446427 5.910102 8.071896 5.650439 4.878564 47 H 5.844302 9.637761 11.410760 3.492092 8.893827 48 H 4.842048 7.791549 9.956155 3.492745 7.269677 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066615 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813408 4.486563 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672381 4.449993 5.905588 4.275575 2.218705 19 C 4.435439 4.400202 2.450311 4.832714 5.824579 20 C 4.744297 4.800125 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609348 6.111026 5.431399 22 C 3.910863 4.571901 6.187057 4.756932 2.436326 23 C 5.069567 5.082650 2.795979 5.174583 6.526043 24 C 4.938462 5.579257 7.045055 5.325969 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680412 8.326426 6.619285 4.728364 27 C 5.218689 5.878967 7.078327 5.346717 4.120640 28 C 7.360436 7.819862 9.434189 7.689393 5.975594 29 C 6.581060 7.144710 8.348184 6.620491 5.505772 30 C 7.542274 8.027917 9.448900 7.694511 6.305336 31 C 8.916431 9.353285 10.749422 8.998832 7.715493 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124557 35 H 2.165274 4.185007 3.537876 1.091003 2.743819 36 H 2.170606 4.234961 2.692070 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781538 3.745975 39 H 3.762001 3.869222 2.130359 3.645898 4.943597 40 H 5.145094 5.084899 3.426300 5.607359 6.464670 41 H 5.629058 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919237 6.387158 5.615877 43 H 4.944812 5.449401 7.188714 5.797061 3.496168 44 H 6.481071 4.457969 5.010571 7.275188 6.979244 45 H 6.356977 6.821948 8.582124 6.943247 4.859594 46 H 4.565197 5.319248 6.248912 4.562709 3.713252 47 H 8.300201 8.702560 10.410473 8.673894 6.872184 48 H 7.043917 7.603038 8.609023 6.935597 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640175 6.814386 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286214 6.826528 4.501788 4.967773 22 C 6.654406 7.289129 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917199 7.797223 1.469654 9.267088 9.165124 25 C 4.877424 4.314680 7.252691 5.542762 5.040438 26 C 9.117280 9.143837 2.509713 10.483650 10.510476 27 C 8.133892 7.595253 2.481095 9.431012 8.962488 28 C 10.316546 10.141570 3.778457 11.674543 11.520301 29 C 9.454939 8.764049 3.760550 10.735088 10.120867 30 C 10.473386 9.976699 4.270777 11.794219 11.348876 31 C 11.819984 11.195629 5.699072 13.126113 12.557729 32 H 2.736681 3.856227 4.305582 3.967578 4.822955 33 H 4.135617 4.487367 3.628912 5.466149 5.742812 34 H 2.891523 4.123768 4.787422 4.167558 5.117464 35 H 4.548026 3.839391 4.089583 5.566252 4.988448 36 H 3.346977 3.002523 5.342226 4.128544 3.842474 37 H 4.527339 4.630584 4.294431 5.488982 5.574075 38 H 4.015313 2.893672 4.928856 5.069001 4.213312 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676722 4.781603 7.099794 4.361669 5.342903 43 H 7.572972 8.328508 2.219776 8.915377 9.581940 44 H 5.763282 4.862499 7.957096 6.323621 5.493067 45 H 9.229250 9.525595 2.744174 10.600412 10.868391 46 H 7.384664 6.650093 2.668757 8.634120 8.002315 47 H 11.240560 11.164881 4.653918 12.608468 12.543401 48 H 9.804382 8.857234 4.628126 11.028221 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039551 8.844994 0.000000 24 C 7.829494 2.537077 9.800744 0.000000 25 C 2.089262 7.654303 5.589872 7.957195 0.000000 26 C 8.832785 3.023224 11.093419 1.402930 9.031023 27 C 8.047438 3.775618 9.772212 1.402359 7.829169 28 C 9.883735 4.406631 12.200188 2.424391 9.869787 29 C 9.185867 4.956929 11.006878 2.425270 8.778299 30 C 10.048637 5.215270 12.166165 2.801318 9.758655 31 C 11.280709 6.619936 13.437492 4.229631 10.842431 32 H 4.931889 4.210330 4.841159 5.685562 6.023750 33 H 3.201080 3.814173 6.125396 4.662912 3.870504 34 H 2.644239 4.596457 5.107481 6.057225 4.134350 35 H 6.395062 4.866628 5.723282 4.890082 6.515652 36 H 6.130167 5.780580 4.312111 6.390231 6.560755 37 H 6.992281 4.638628 5.929268 5.349244 7.579683 38 H 3.676276 5.656394 5.115818 5.627098 3.138940 39 H 4.673776 7.271874 3.372226 7.419978 4.258819 40 H 5.013291 8.508962 2.162165 9.982557 6.291775 41 H 5.752769 9.428327 2.144642 9.837119 5.505493 42 H 1.081205 6.933267 5.137588 8.217426 3.149046 43 H 7.602568 1.080620 9.816390 2.947119 8.460694 44 H 3.135031 8.473562 6.176473 8.521385 1.081467 45 H 8.944279 2.725134 11.329609 2.165027 9.367658 46 H 7.483627 4.041562 8.876608 2.146432 7.166220 47 H 10.711996 5.065678 13.185173 3.407463 10.756205 48 H 9.546176 5.899337 11.167659 3.408630 8.920639 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515955 8.388963 33 H 5.702581 5.025500 6.817184 6.259851 7.062639 34 H 7.053635 6.555609 8.283057 7.862095 8.645650 35 H 6.244833 4.653600 7.180611 5.842766 7.012815 36 H 7.699456 6.337504 8.754495 7.578645 8.706196 37 H 6.537401 5.502595 7.626075 6.756024 7.725633 38 H 6.922969 5.327199 7.787111 6.403113 7.564554 39 H 8.795956 7.039762 9.685863 8.116185 9.387708 40 H 11.140776 10.253883 12.380381 11.585404 12.589265 41 H 11.208756 9.502723 12.145379 10.583311 11.865244 42 H 9.154064 8.592081 10.284745 9.786249 10.577791 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592879 8.246481 10.320254 9.076209 10.086573 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382961 3.255844 0.000000 34 H 10.009876 2.600633 1.779359 0.000000 35 H 8.253048 3.058782 4.262321 4.741963 0.000000 36 H 9.983777 2.497215 4.715091 4.522282 1.776201 37 H 9.031885 2.474114 4.856192 4.871232 1.774238 38 H 8.735389 4.031689 2.595584 3.460928 3.485537 39 H 10.537996 4.316359 4.524811 4.583186 3.536932 40 H 13.947825 4.492464 6.144168 4.647941 6.436506 41 H 13.011056 5.802917 6.595919 6.117681 5.550416 42 H 11.855721 4.892659 3.584229 2.543385 6.828130 43 H 6.630502 5.142563 4.653858 5.377226 5.923073 44 H 11.074565 6.955243 4.764881 5.186565 7.110757 45 H 4.579416 6.841229 5.856606 7.034457 6.728144 46 H 4.595267 5.568565 4.592457 6.086701 3.763679 47 H 2.674670 8.952494 7.678845 9.101166 8.210641 48 H 2.674656 8.044176 6.784579 8.412453 6.042072 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982949 4.816764 0.000000 39 H 3.162306 4.703726 2.407472 0.000000 40 H 4.931343 6.133349 6.047616 4.950174 0.000000 41 H 4.514433 6.282046 4.762394 2.499009 4.299208 42 H 6.394130 7.165900 4.506793 5.344417 4.653005 43 H 6.815870 5.598945 6.650985 8.332526 9.348826 44 H 7.244221 8.325858 3.662486 4.640535 7.107508 45 H 8.026968 6.782052 7.417663 9.289806 11.168918 46 H 5.484458 4.851452 4.468856 6.039703 9.508462 47 H 9.750032 8.557645 8.798335 10.735788 13.276507 48 H 7.809839 7.144056 6.524250 8.104418 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473562 7.597257 0.000000 44 H 5.767376 4.166331 9.282248 0.000000 45 H 11.639410 9.143764 2.246335 10.010914 0.000000 46 H 8.494643 8.087952 4.795982 7.560318 4.296988 47 H 13.190840 11.066377 4.697613 11.212167 2.451832 48 H 10.536134 10.232620 6.345081 9.104672 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760315 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3963961794 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000336 -0.000002879 -0.000002045 2 9 0.000000233 -0.000002223 -0.000000734 3 9 -0.000000192 0.000001150 -0.000000191 4 8 -0.000000272 0.000001357 0.000000573 5 7 0.000000208 -0.000000865 0.000002428 6 7 -0.000000045 -0.000000203 -0.000001064 7 7 -0.000000528 0.000000249 0.000003676 8 7 -0.000000165 -0.000000833 0.000004747 9 7 -0.000000416 0.000002457 0.000000045 10 6 0.000000061 -0.000000074 0.000000108 11 6 0.000000171 -0.000000300 -0.000001500 12 6 0.000000055 -0.000001182 0.000001251 13 6 -0.000000103 0.000000365 -0.000000175 14 6 0.000000042 0.000000982 -0.000002632 15 6 0.000000311 -0.000000967 -0.000001640 16 6 0.000000263 -0.000000818 -0.000000236 17 6 -0.000000208 0.000001738 0.000000389 18 6 0.000000216 -0.000000957 -0.000001451 19 6 0.000000020 -0.000000567 -0.000000438 20 6 -0.000000253 0.000002053 0.000000287 21 6 0.000000074 -0.000002079 0.000003624 22 6 0.000000500 -0.000002633 -0.000001708 23 6 -0.000000019 0.000000958 -0.000000259 24 6 0.000000138 -0.000000339 -0.000001010 25 6 -0.000000115 -0.000000050 0.000004677 26 6 0.000000115 -0.000001146 -0.000001277 27 6 -0.000000137 0.000001227 -0.000000655 28 6 -0.000000002 -0.000000480 -0.000000805 29 6 -0.000000273 0.000001963 -0.000000414 30 6 -0.000000207 0.000001114 -0.000000495 31 6 0.000000161 0.000001970 -0.000000449 32 1 0.000000267 -0.000001307 -0.000001984 33 1 0.000000054 -0.000001398 0.000001334 34 1 0.000000227 -0.000002390 0.000000827 35 1 -0.000000094 0.000001936 -0.000002252 36 1 -0.000000020 0.000001427 -0.000002699 37 1 0.000000147 0.000000674 -0.000003812 38 1 -0.000000235 0.000001373 0.000001633 39 1 -0.000000340 0.000002640 0.000000619 40 1 0.000000208 -0.000001478 -0.000000728 41 1 -0.000000405 0.000003185 0.000000536 42 1 0.000000083 -0.000002901 0.000003278 43 1 0.000000567 -0.000003458 -0.000001821 44 1 -0.000000484 0.000001048 0.000005635 45 1 0.000000369 -0.000002361 -0.000001445 46 1 -0.000000195 0.000001882 -0.000000603 47 1 0.000000231 -0.000001065 -0.000001000 48 1 -0.000000347 0.000003201 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001527 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 0.000000064 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 82 DE= -5.00D-12 DEPred=-7.82D-12 R= 6.39D-01 Trust test= 6.39D-01 RLast= 9.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 ITU= -1 0 Eigenvalues --- 0.00049 0.00193 0.00286 0.00312 0.00482 Eigenvalues --- 0.00565 0.00995 0.01231 0.01500 0.01509 Eigenvalues --- 0.01813 0.01926 0.01960 0.02063 0.02081 Eigenvalues --- 0.02118 0.02138 0.02163 0.02174 0.02185 Eigenvalues --- 0.02207 0.02215 0.02218 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02291 0.02310 0.02472 Eigenvalues --- 0.02520 0.02758 0.02923 0.03923 0.04670 Eigenvalues --- 0.04892 0.04955 0.05543 0.05608 0.05667 Eigenvalues --- 0.05705 0.05884 0.06500 0.06729 0.07075 Eigenvalues --- 0.07465 0.08208 0.09001 0.09418 0.12375 Eigenvalues --- 0.13853 0.14635 0.15050 0.15536 0.15979 Eigenvalues --- 0.15993 0.16001 0.16007 0.16012 0.16032 Eigenvalues --- 0.16073 0.16099 0.16218 0.16776 0.16985 Eigenvalues --- 0.17858 0.18631 0.20241 0.21506 0.21976 Eigenvalues --- 0.22632 0.22784 0.23318 0.23853 0.24051 Eigenvalues --- 0.24232 0.24478 0.24848 0.24948 0.24969 Eigenvalues --- 0.25123 0.25819 0.26013 0.26639 0.27412 Eigenvalues --- 0.28454 0.29335 0.29750 0.30636 0.31527 Eigenvalues --- 0.32010 0.32967 0.34099 0.34454 0.34481 Eigenvalues --- 0.34543 0.34579 0.34795 0.35198 0.35372 Eigenvalues --- 0.35415 0.35431 0.35486 0.35528 0.35585 Eigenvalues --- 0.35647 0.35821 0.35957 0.36096 0.36565 Eigenvalues --- 0.36829 0.41370 0.42009 0.42544 0.42922 Eigenvalues --- 0.43122 0.43930 0.45350 0.45848 0.46336 Eigenvalues --- 0.46549 0.47167 0.47421 0.47665 0.47952 Eigenvalues --- 0.48878 0.49469 0.49978 0.50538 0.52105 Eigenvalues --- 0.53262 0.54380 0.56640 0.57207 0.61513 Eigenvalues --- 0.63434 0.66246 1.26882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.73710988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.06870 0.93130 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 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2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 -0.00000 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3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 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=-2.343715D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701374 2.561198 2 9 0 -3.564269 -1.136298 1.728144 3 9 0 -6.998723 -1.092927 -1.443939 4 8 0 -0.864809 0.296755 -1.249730 5 7 0 -2.135892 2.031927 0.742681 6 7 0 1.551022 -1.019910 0.226959 7 7 0 -1.833858 2.740144 -0.365699 8 7 0 -3.515692 3.729790 0.759752 9 7 0 8.659669 0.910928 -1.678114 10 6 0 -1.554961 -0.206878 -0.135087 11 6 0 -0.884064 -1.560072 0.255049 12 6 0 -1.434258 0.798759 1.032656 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801539 -2.504387 -0.945375 15 6 0 0.479743 -1.381698 0.865180 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507828 -0.232052 -1.769786 18 6 0 2.650982 -0.965550 1.052781 19 6 0 -5.296979 -1.122472 0.166609 20 6 0 -4.838919 -0.442354 -2.115222 21 6 0 -3.140145 2.632426 1.397428 22 6 0 2.402170 -1.304274 2.359826 23 6 0 -5.712412 -0.884555 -1.134645 24 6 0 3.947837 -0.566669 0.488032 25 6 0 -2.691177 3.746060 -0.312327 26 6 0 5.110770 -0.517913 1.271244 27 6 0 4.033809 -0.223792 -0.869044 28 6 0 6.322883 -0.138953 0.720178 29 6 0 5.241063 0.156685 -1.431932 30 6 0 6.395029 0.201306 -0.638400 31 6 0 7.643426 0.592515 -1.211586 32 1 0 -1.525320 -2.012128 1.017947 33 1 0 -0.377111 1.029839 1.187022 34 1 0 -1.850471 0.392199 1.954318 35 1 0 -0.146616 -2.086716 -1.711478 36 1 0 -1.792528 -2.664961 -1.377569 37 1 0 -0.401289 -3.472332 -0.632993 38 1 0 -1.066615 1.250613 -1.305547 39 1 0 -2.801696 0.105739 -2.519910 40 1 0 -5.984013 -1.469542 0.929085 41 1 0 -5.197456 -0.269599 -3.123649 42 1 0 -3.552827 2.246297 2.319167 43 1 0 3.084787 -1.344042 3.196600 44 1 0 -2.712578 4.514153 -1.073343 45 1 0 5.075968 -0.779052 2.323667 46 1 0 3.135652 -0.260164 -1.475021 47 1 0 7.215962 -0.105119 1.334870 48 1 0 5.296519 0.420108 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057327 3.612347 6.180060 2.931923 0.000000 6 N 2.560017 5.332289 8.711795 3.122573 4.813836 7 N 5.913830 4.733424 6.521570 2.773214 1.349556 8 N 7.137525 4.961749 6.344002 4.780264 2.187893 9 N 9.346055 12.853730 15.787828 9.553868 11.120298 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655249 2.960590 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080693 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388139 5.656430 19 C 6.530143 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133873 4.647152 21 C 5.939219 3.806905 6.069616 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124972 5.859983 23 C 7.489818 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635057 11.128192 5.189112 6.620371 25 C 7.055333 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709045 12.423473 6.536554 7.700336 27 C 4.972832 8.081389 11.081637 4.940886 6.763959 28 C 6.072931 9.988316 13.529917 7.465473 8.732932 29 C 6.289789 9.444139 12.303416 6.110196 7.916119 30 C 6.761423 10.323630 13.480228 7.286157 8.833752 31 C 8.185746 11.715086 14.740666 8.513459 10.076017 32 H 2.767336 2.329973 6.071570 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344939 3.353590 2.058698 35 H 4.382842 4.941119 6.928966 2.531788 5.190698 36 H 4.786444 3.888616 5.438765 3.106247 5.164699 37 H 3.829631 4.586553 7.060123 3.847237 5.932807 38 H 5.193103 4.597706 6.379753 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324086 3.846816 40 H 6.933468 2.569963 2.608202 5.837234 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844864 3.433858 6.097998 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169390 6.683890 44 H 7.989773 6.364063 7.067371 4.607798 3.129209 45 H 4.428954 8.668101 12.652729 7.015651 7.900130 46 H 4.904740 7.477755 10.168580 4.045318 6.161255 47 H 6.771441 10.836576 14.517397 8.493558 9.611183 48 H 7.113938 9.933195 12.431475 6.284723 8.260914 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608567 10.732314 12.732972 0.000000 10 C 3.230980 2.969158 4.488045 10.390817 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587283 2.425707 3.605244 10.452187 1.545800 13 C 4.669463 3.409328 4.386215 11.829861 1.533406 14 C 3.018706 5.376506 7.009925 10.085422 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660023 12.929096 2.574573 17 C 5.495423 3.688846 4.700512 12.221407 2.546873 18 C 1.376535 5.988158 7.756284 6.861725 4.435829 19 C 6.849035 5.215013 5.202812 14.224125 3.864198 20 C 6.830133 4.713758 5.236716 13.573294 3.841973 21 C 6.059423 2.196954 1.323584 12.314955 3.594865 22 C 2.313965 6.459855 7.932409 7.769708 4.804972 23 C 7.391194 5.364038 5.450367 14.493992 4.329291 24 C 2.453224 6.715048 8.616128 5.392294 5.549641 25 C 6.403246 1.322767 1.352569 11.779009 4.116809 26 C 3.743573 7.843620 9.629146 4.830630 6.819566 27 C 2.828296 6.593011 8.676333 4.831228 5.636784 28 C 4.877500 8.717840 10.571957 3.509220 7.924425 29 C 4.213395 7.606945 9.708311 3.509466 6.928198 30 C 5.069972 8.615953 10.612606 2.590977 7.976358 31 C 6.464264 9.754318 11.758170 1.162663 9.295601 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973363 2.730970 4.162089 9.480850 2.159808 34 H 4.067920 3.300848 3.916562 11.132236 2.193589 35 H 2.788833 5.287389 7.161661 9.302561 2.828823 36 H 4.057097 5.499159 6.959186 11.051051 2.764485 37 H 3.250448 6.381109 7.969304 10.119595 3.498866 38 H 3.788914 1.921114 4.050896 9.739342 1.932030 39 H 5.268636 3.537997 4.939607 11.520409 2.709143 40 H 7.581023 6.051588 5.757981 15.063252 4.726869 41 H 7.571757 5.289484 5.822736 13.982243 4.712028 42 H 6.410516 3.226026 2.152651 12.919230 4.004109 43 H 3.358015 7.318716 8.674579 7.741256 5.824135 44 H 7.105978 2.102384 2.149524 11.944747 4.950609 45 H 4.108460 8.207503 9.828128 5.631447 7.095215 46 H 2.446426 5.910031 8.071822 5.650440 4.878536 47 H 5.844301 9.637774 11.410770 3.492092 8.893830 48 H 4.842047 7.791478 9.956077 3.492745 7.269652 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275576 2.218705 19 C 4.435441 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938461 5.579244 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680415 8.326428 6.619281 4.728363 27 C 5.218688 5.878932 7.078314 5.346731 4.120639 28 C 7.360435 7.819858 9.434189 7.689391 5.975593 29 C 6.581059 7.144674 8.348171 6.620505 5.505771 30 C 7.542274 8.027896 9.448892 7.694518 6.305336 31 C 8.916430 9.353261 10.749413 8.998839 7.715492 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185004 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745977 39 H 3.761998 3.869223 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464670 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919240 6.387160 5.615875 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821967 8.582132 6.943235 4.859593 46 H 4.565196 5.319195 6.248891 4.562733 3.713251 47 H 8.300200 8.702565 10.410477 8.673888 6.872183 48 H 7.043917 7.602990 8.609004 6.935618 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814385 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745211 4.286218 6.826519 4.501789 4.967777 22 C 6.654406 7.289131 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797221 1.469654 9.267085 9.165122 25 C 4.877422 4.314682 7.252686 5.542760 5.040440 26 C 9.117281 9.143840 2.509713 10.483651 10.510479 27 C 8.133880 7.595242 2.481094 9.431003 8.962479 28 C 10.316545 10.141571 3.778457 11.674542 11.520302 29 C 9.454926 8.764038 3.760549 10.735078 10.120858 30 C 10.473379 9.976693 4.270777 11.794214 11.348871 31 C 11.819976 11.195622 5.699072 13.126106 12.557724 32 H 2.736682 3.856224 4.305582 3.967578 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891523 4.123769 4.787414 4.167559 5.117465 35 H 4.548030 3.839391 4.089584 5.566257 4.988451 36 H 3.346984 3.002522 5.342227 4.128551 3.842474 37 H 4.527344 4.630583 4.294433 5.488987 5.574076 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781608 7.099784 4.361671 5.342909 43 H 7.572972 8.328510 2.219775 8.915376 9.581941 44 H 5.763279 4.862501 7.957093 6.323618 5.493068 45 H 9.229257 9.525603 2.744173 10.600418 10.868398 46 H 7.384647 6.650075 2.668756 8.634106 8.002301 47 H 11.240563 11.164886 4.653918 12.608470 12.543405 48 H 9.804365 8.857217 4.628125 11.028207 10.178707 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829477 2.537077 9.800742 0.000000 25 C 2.089262 7.654310 5.589872 7.957180 0.000000 26 C 8.832789 3.023224 11.093421 1.402930 9.031032 27 C 8.047391 3.775618 9.772204 1.402359 7.829119 28 C 9.883729 4.406632 12.200188 2.424391 9.869786 29 C 9.185816 4.956929 11.006869 2.425270 8.778244 30 C 10.048606 5.215271 12.166161 2.801318 9.758624 31 C 11.280673 6.619936 13.437486 4.229631 10.842395 32 H 4.931891 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662896 3.870505 34 H 2.644239 4.596457 5.107483 6.057211 4.134350 35 H 6.395062 4.866625 5.723286 4.890085 6.515650 36 H 6.130170 5.780578 4.312116 6.390234 6.560755 37 H 6.992282 4.638624 5.929271 5.349251 7.579683 38 H 3.676276 5.656401 5.115817 5.627092 3.138940 39 H 4.673781 7.271876 3.372226 7.419976 4.258823 40 H 5.013289 8.508960 2.162165 9.982553 6.291771 41 H 5.752774 9.428328 2.144642 9.837118 5.505496 42 H 1.081205 6.933267 5.137593 8.217408 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460701 44 H 3.135031 8.473570 6.176472 8.521372 1.081467 45 H 8.944306 2.725135 11.329615 2.165027 9.367691 46 H 7.483560 4.041561 8.876595 2.146432 7.166144 47 H 10.712004 5.065679 13.185176 3.407463 10.756219 48 H 9.546106 5.899337 11.167647 3.408630 8.920559 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702584 5.025457 6.817179 6.259808 7.062613 34 H 7.053635 6.555576 8.283051 7.862062 8.645629 35 H 6.244829 4.653615 7.180609 5.842780 7.012821 36 H 7.699452 6.337516 8.754493 7.578657 8.706202 37 H 6.537393 5.502621 7.626072 6.756050 7.725645 38 H 6.922978 5.327169 7.787113 6.403081 7.564539 39 H 8.795960 7.039750 9.685865 8.116173 9.387703 40 H 11.140776 10.253874 12.380380 11.585394 12.589259 41 H 11.208759 9.502716 12.145381 10.583303 11.865240 42 H 9.154065 8.592036 10.284737 9.786200 10.577761 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592891 8.246430 10.320255 9.076151 10.086542 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382934 3.255846 0.000000 34 H 10.009853 2.600635 1.779359 0.000000 35 H 8.253055 3.058782 4.262317 4.741962 0.000000 36 H 9.983783 2.497216 4.715091 4.522284 1.776201 37 H 9.031899 2.474115 4.856190 4.871233 1.774238 38 H 8.735372 4.031689 2.595584 3.460928 3.485534 39 H 10.537989 4.316356 4.524811 4.583187 3.536930 40 H 13.947819 4.492465 6.144168 4.647941 6.436512 41 H 13.011052 5.802914 6.595919 6.117682 5.550417 42 H 11.855685 4.892662 3.584229 2.543385 6.828131 43 H 6.630502 5.142563 4.653864 5.377227 5.923070 44 H 11.074528 6.955244 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856630 7.034473 6.728132 46 H 4.595268 5.568566 4.592394 6.086655 3.763706 47 H 2.674670 8.952493 7.678850 9.101167 8.210634 48 H 2.674656 8.044177 6.784522 8.412409 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703722 2.407472 0.000000 40 H 4.931351 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762394 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344422 4.653005 43 H 6.815868 5.598941 6.650992 8.332528 9.348824 44 H 7.244220 8.325858 3.662486 4.640540 7.107504 45 H 8.026957 6.782031 7.417685 9.289816 11.168922 46 H 5.484478 4.851493 4.468804 6.039683 9.508450 47 H 9.750026 8.557636 8.798345 10.735793 13.276508 48 H 7.809857 7.144092 6.524203 8.104399 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473563 7.597258 0.000000 44 H 5.767379 4.166331 9.282257 0.000000 45 H 11.639418 9.143788 2.246337 10.010951 0.000000 46 H 8.494630 8.087889 4.795981 7.560240 4.296988 47 H 13.190845 11.066382 4.697615 11.212184 2.451832 48 H 10.536121 10.232554 6.345081 9.104588 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968389060 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2410 908. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000495 -0.000002898 -0.000001952 2 9 0.000000296 -0.000002236 -0.000000726 3 9 -0.000000157 0.000001151 -0.000000204 4 8 -0.000000197 0.000001371 0.000000534 5 7 -0.000000134 -0.000000990 0.000002859 6 7 0.000000144 -0.000000196 -0.000001295 7 7 -0.000000141 0.000000240 0.000003390 8 7 -0.000000132 -0.000001209 0.000004873 9 7 -0.000000293 0.000002474 -0.000000027 10 6 -0.000000036 -0.000000038 0.000000117 11 6 0.000000069 -0.000000337 -0.000001584 12 6 0.000000076 -0.000001315 0.000001223 13 6 -0.000000056 0.000000333 0.000000025 14 6 0.000000033 0.000000998 -0.000002619 15 6 0.000000172 -0.000000971 -0.000001494 16 6 0.000000106 -0.000000810 -0.000000415 17 6 -0.000000171 0.000001747 0.000000369 18 6 0.000000201 -0.000001023 -0.000001310 19 6 0.000000131 -0.000000561 -0.000000440 20 6 -0.000000289 0.000002073 0.000000233 21 6 0.000000040 -0.000001820 0.000003543 22 6 0.000000391 -0.000002578 -0.000001711 23 6 -0.000000073 0.000000902 -0.000000092 24 6 0.000000099 -0.000000313 -0.000001082 25 6 -0.000000348 0.000000243 0.000004741 26 6 0.000000187 -0.000001138 -0.000001175 27 6 -0.000000090 0.000001238 -0.000000707 28 6 0.000000114 -0.000000431 -0.000000857 29 6 -0.000000253 0.000001947 -0.000000460 30 6 -0.000000135 0.000001130 -0.000000521 31 6 -0.000000154 0.000001877 -0.000000277 32 1 0.000000263 -0.000001291 -0.000001987 33 1 0.000000076 -0.000001372 0.000001332 34 1 0.000000247 -0.000002361 0.000000808 35 1 -0.000000092 0.000001923 -0.000002259 36 1 -0.000000008 0.000001431 -0.000002689 37 1 0.000000141 0.000000679 -0.000003799 38 1 -0.000000259 0.000001411 0.000001638 39 1 -0.000000360 0.000002667 0.000000594 40 1 0.000000222 -0.000001478 -0.000000763 41 1 -0.000000410 0.000003202 0.000000495 42 1 0.000000184 -0.000002890 0.000003112 43 1 0.000000495 -0.000003461 -0.000001855 44 1 -0.000000437 0.000001017 0.000005611 45 1 0.000000390 -0.000002309 -0.000001465 46 1 -0.000000175 0.000001862 -0.000000611 47 1 0.000000186 -0.000001052 -0.000000986 48 1 -0.000000361 0.000003159 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000022 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 22 23 24 25 26 27 28 29 30 31 32 33 34 83 DE= -1.36D-11 DEPred=-2.34D-11 R= 5.82D-01 Trust test= 5.82D-01 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 ITU= 0 -1 0 Eigenvalues --- 0.00042 0.00181 0.00289 0.00311 0.00483 Eigenvalues --- 0.00569 0.00995 0.01241 0.01498 0.01519 Eigenvalues --- 0.01812 0.01943 0.01960 0.02064 0.02081 Eigenvalues --- 0.02118 0.02138 0.02163 0.02174 0.02186 Eigenvalues --- 0.02209 0.02214 0.02220 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02291 0.02314 0.02472 Eigenvalues --- 0.02520 0.02763 0.02949 0.03914 0.04645 Eigenvalues --- 0.04904 0.04972 0.05554 0.05612 0.05668 Eigenvalues --- 0.05799 0.05891 0.06454 0.06759 0.07141 Eigenvalues --- 0.07473 0.08210 0.08994 0.09422 0.12420 Eigenvalues --- 0.13852 0.14705 0.15100 0.15518 0.15978 Eigenvalues --- 0.15993 0.16000 0.16005 0.16012 0.16034 Eigenvalues --- 0.16065 0.16100 0.16222 0.16777 0.16979 Eigenvalues --- 0.17867 0.18760 0.20301 0.21577 0.21979 Eigenvalues --- 0.22670 0.22822 0.23314 0.23857 0.24069 Eigenvalues --- 0.24221 0.24483 0.24866 0.24953 0.24972 Eigenvalues --- 0.25141 0.25838 0.26055 0.26628 0.27428 Eigenvalues --- 0.28573 0.29340 0.30268 0.30657 0.31500 Eigenvalues --- 0.31984 0.32969 0.34080 0.34455 0.34487 Eigenvalues --- 0.34544 0.34571 0.34799 0.35212 0.35401 Eigenvalues --- 0.35414 0.35433 0.35486 0.35526 0.35591 Eigenvalues --- 0.35657 0.35838 0.35945 0.36111 0.36541 Eigenvalues --- 0.36907 0.41300 0.42014 0.42600 0.42945 Eigenvalues --- 0.43123 0.43989 0.45440 0.45864 0.46357 Eigenvalues --- 0.46553 0.47193 0.47436 0.47682 0.47954 Eigenvalues --- 0.48896 0.49627 0.50050 0.50424 0.52369 Eigenvalues --- 0.53318 0.54359 0.56681 0.57303 0.61566 Eigenvalues --- 0.63369 0.66255 1.26821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-7.14828323D-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: 0.72323 0.27677 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000015 0.000004 NO Predicted change in Energy=-1.007027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701404 2.561188 2 9 0 -3.564265 -1.136288 1.728150 3 9 0 -6.998732 -1.092915 -1.443920 4 8 0 -0.864812 0.296744 -1.249741 5 7 0 -2.135878 2.031926 0.742673 6 7 0 1.551019 -1.019914 0.226956 7 7 0 -1.833849 2.740137 -0.365712 8 7 0 -3.515667 3.729797 0.759751 9 7 0 8.659661 0.910963 -1.678096 10 6 0 -1.554961 -0.206883 -0.135093 11 6 0 -0.884067 -1.560079 0.255042 12 6 0 -1.434247 0.798755 1.032647 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801545 -2.504395 -0.945382 15 6 0 0.479741 -1.381710 0.865174 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507834 -0.232056 -1.769784 18 6 0 2.650979 -0.965560 1.052779 19 6 0 -5.296981 -1.122461 0.166622 20 6 0 -4.838927 -0.442354 -2.115214 21 6 0 -3.140122 2.632432 1.397427 22 6 0 2.402168 -1.304299 2.359820 23 6 0 -5.712418 -0.884548 -1.134632 24 6 0 3.947833 -0.566670 0.488034 25 6 0 -2.691162 3.746058 -0.312336 26 6 0 5.110762 -0.517902 1.271251 27 6 0 4.033808 -0.223797 -0.869043 28 6 0 6.322874 -0.138934 0.720189 29 6 0 5.241061 0.156689 -1.431927 30 6 0 6.395023 0.201322 -0.638390 31 6 0 7.643419 0.592542 -1.211573 32 1 0 -1.525325 -2.012134 1.017940 33 1 0 -0.377099 1.029831 1.187006 34 1 0 -1.850458 0.392199 1.954312 35 1 0 -0.146619 -2.086726 -1.711484 36 1 0 -1.792534 -2.664965 -1.377576 37 1 0 -0.401299 -3.472341 -0.633000 38 1 0 -1.066616 1.250602 -1.305561 39 1 0 -2.801703 0.105729 -2.519913 40 1 0 -5.984014 -1.469526 0.929101 41 1 0 -5.197468 -0.269602 -3.123641 42 1 0 -3.552797 2.246309 2.319171 43 1 0 3.084785 -1.344077 3.196593 44 1 0 -2.712566 4.514149 -1.073354 45 1 0 5.075958 -0.779036 2.323675 46 1 0 3.135653 -0.260178 -1.475024 47 1 0 7.215950 -0.105089 1.334884 48 1 0 5.296519 0.420110 -2.482837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596241 4.267138 6.292363 0.000000 5 N 5.057339 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122573 4.813824 7 N 5.913845 4.733421 6.521567 2.773213 1.349556 8 N 7.137535 4.961748 6.344009 4.780266 2.187893 9 N 9.346056 12.853720 15.787832 9.553865 11.120267 10 C 3.849581 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655259 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417588 2.906504 14 C 3.917917 4.080699 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254161 9.968282 4.388143 5.656421 19 C 6.530139 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939228 3.806906 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124981 5.859985 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128193 5.189114 6.620354 25 C 7.055346 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709033 12.423471 6.536554 7.700313 27 C 4.972833 8.081384 11.081642 4.940888 6.763944 28 C 6.072931 9.988304 13.529916 7.465472 8.732905 29 C 6.289789 9.444133 12.303422 6.110196 7.916099 30 C 6.761423 10.323620 13.480230 7.286156 8.833726 31 C 8.185746 11.715076 14.740669 8.513457 10.075989 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258802 3.891393 7.434639 2.590950 2.072422 34 H 3.393689 2.307501 6.344941 3.353590 2.058698 35 H 4.382836 4.941125 6.928975 2.531786 5.190697 36 H 4.786439 3.888627 5.438772 3.106241 5.164700 37 H 3.829621 4.586559 7.060126 3.847236 5.932807 38 H 5.193117 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754382 5.442310 42 H 5.844869 3.433861 6.098011 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169401 6.683895 44 H 7.989788 6.364060 7.067369 4.607798 3.129209 45 H 4.428954 8.668087 12.652724 7.015651 7.900105 46 H 4.904740 7.477753 10.168588 4.045323 6.161246 47 H 6.771441 10.836562 14.517394 8.493555 9.611152 48 H 7.113938 9.933191 12.431484 6.284723 8.260895 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608568 10.732287 12.732931 0.000000 10 C 3.230976 2.969157 4.488047 10.390810 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587270 2.425707 3.605244 10.452163 1.545800 13 C 4.669462 3.409325 4.386219 11.829858 1.533406 14 C 3.018711 5.376503 7.009927 10.085433 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519583 4.296008 4.660025 12.929090 2.574573 17 C 5.495424 3.688845 4.700520 12.221409 2.546873 18 C 1.376535 5.988154 7.756273 6.861725 4.435827 19 C 6.849033 5.215010 5.202815 14.224122 3.864199 20 C 6.830135 4.713757 5.236724 13.573298 3.841973 21 C 6.059409 2.196954 1.323584 12.314917 3.594867 22 C 2.313965 6.459863 7.932410 7.769708 4.804975 23 C 7.391195 5.364035 5.450374 14.493994 4.329291 24 C 2.453225 6.715036 8.616107 5.392294 5.549637 25 C 6.403236 1.322767 1.352569 11.778975 4.116809 26 C 3.743573 7.843602 9.629115 4.830630 6.819560 27 C 2.828296 6.593000 8.676315 4.831228 5.636781 28 C 4.877500 8.717818 10.571922 3.509220 7.924418 29 C 4.213395 7.606929 9.708287 3.509467 6.928194 30 C 5.069972 8.615931 10.612574 2.590977 7.976351 31 C 6.464264 9.754294 11.758133 1.162663 9.295594 32 H 3.327769 4.959209 6.082589 10.933757 2.142264 33 H 2.973346 2.730971 4.162088 9.480821 2.159808 34 H 4.067906 3.300848 3.916562 11.132210 2.193589 35 H 2.788838 5.287387 7.161663 9.302571 2.828824 36 H 4.057101 5.499155 6.959191 11.051061 2.764484 37 H 3.250457 6.381107 7.969306 10.119614 3.498866 38 H 3.788913 1.921114 4.050897 9.739332 1.932030 39 H 5.268638 3.537998 4.939616 11.520414 2.709143 40 H 7.581021 6.051584 5.757983 15.063247 4.726869 41 H 7.571759 5.289483 5.822746 13.982251 4.712028 42 H 6.410500 3.226026 2.152651 12.919189 4.004113 43 H 3.358015 7.318728 8.674582 7.741256 5.824138 44 H 7.105970 2.102384 2.149524 11.944714 4.950608 45 H 4.108460 8.207485 9.828095 5.631447 7.095208 46 H 2.446426 5.910026 8.071814 5.650440 4.878536 47 H 5.844301 9.637749 11.410729 3.492092 8.893822 48 H 4.842047 7.791463 9.956055 3.492745 7.269649 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449977 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571904 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579228 7.045050 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680394 8.326423 6.619289 4.728364 27 C 5.218689 5.878917 7.078314 5.346737 4.120639 28 C 7.360436 7.819835 9.434184 7.689400 5.975594 29 C 6.581060 7.144657 8.348170 6.620512 5.505771 30 C 7.542275 8.027875 9.448890 7.694527 6.305336 31 C 8.916431 9.353238 10.749410 8.998849 7.715493 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607373 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821946 8.582126 6.943244 4.859594 46 H 4.565197 5.319186 6.248894 4.562736 3.713251 47 H 8.300201 8.702540 10.410470 8.673898 6.872184 48 H 7.043917 7.602974 8.609005 6.935624 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826506 4.501794 4.967786 22 C 6.654402 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797223 1.469654 9.267081 9.165125 25 C 4.877420 4.314685 7.252680 5.542759 5.040443 26 C 9.117273 9.143840 2.509713 10.483645 10.510479 27 C 8.133879 7.595247 2.481094 9.431003 8.962485 28 C 10.316538 10.141571 3.778457 11.674536 11.520303 29 C 9.454924 8.764042 3.760549 10.735078 10.120864 30 C 10.473374 9.976695 4.270777 11.794211 11.348875 31 C 11.819971 11.195624 5.699072 13.126104 12.557728 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487368 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566266 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630582 4.294439 5.488992 5.574076 38 H 4.015311 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781618 7.099767 4.361681 5.342922 43 H 7.572968 8.328513 2.219775 8.915371 9.581942 44 H 5.763276 4.862502 7.957089 6.323615 5.493069 45 H 9.229248 9.525601 2.744174 10.600409 10.868396 46 H 7.384649 6.650082 2.668756 8.634110 8.002310 47 H 11.240553 11.164884 4.653918 12.608463 12.543404 48 H 9.804365 8.857223 4.628126 11.028209 10.178716 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039561 8.844992 0.000000 24 C 7.829455 2.537077 9.800742 0.000000 25 C 2.089262 7.654315 5.589872 7.957166 0.000000 26 C 8.832758 3.023224 11.093418 1.402930 9.031009 27 C 8.047372 3.775618 9.772208 1.402359 7.829106 28 C 9.883694 4.406632 12.200186 2.424391 9.869758 29 C 9.185792 4.956929 11.006873 2.425270 8.778224 30 C 10.048574 5.215271 12.166162 2.801318 9.758598 31 C 11.280637 6.619936 13.437488 4.229632 10.842364 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814181 6.125397 4.662876 3.870505 34 H 2.644239 4.596452 5.107484 6.057192 4.134350 35 H 6.395064 4.866623 5.723295 4.890091 6.515650 36 H 6.130176 5.780577 4.312122 6.390239 6.560754 37 H 6.992285 4.638621 5.929274 5.349261 7.579683 38 H 3.676279 5.656412 5.115815 5.627091 3.138941 39 H 4.673789 7.271880 3.372226 7.419980 4.258828 40 H 5.013293 8.508954 2.162165 9.982549 6.291769 41 H 5.752784 9.428330 2.144642 9.837122 5.505500 42 H 1.081205 6.933259 5.137605 8.217383 3.149046 43 H 7.602572 1.080620 9.816387 2.947119 8.460711 44 H 3.135031 8.473578 6.176471 8.521359 1.081467 45 H 8.944273 2.725135 11.329610 2.165027 9.367667 46 H 7.483550 4.041561 8.876602 2.146432 7.166139 47 H 10.711963 5.065678 13.185172 3.407463 10.756186 48 H 9.546084 5.899337 11.167653 3.408631 8.920542 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702560 5.025437 6.817152 6.259785 7.062587 34 H 7.053611 6.555560 8.283025 7.862042 8.645605 35 H 6.244836 4.653621 7.180618 5.842787 7.012830 36 H 7.699459 6.337521 8.754502 7.578664 8.706210 37 H 6.537408 5.502630 7.626089 6.756062 7.725660 38 H 6.922973 5.327168 7.787106 6.403077 7.564533 39 H 8.795962 7.039757 9.685867 8.116179 9.387707 40 H 11.140768 10.253873 12.380372 11.585393 12.589254 41 H 11.208761 9.502724 12.145385 10.583312 11.865247 42 H 9.154030 8.592015 10.284698 9.786173 10.577725 43 H 2.914463 4.322623 4.250902 5.322126 5.296511 44 H 9.592870 8.246419 10.320230 9.076134 10.086518 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382905 3.255850 0.000000 34 H 10.009828 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262311 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522288 1.776201 37 H 9.031916 2.474114 4.856188 4.871233 1.774238 38 H 8.735363 4.031689 2.595586 3.460930 3.485531 39 H 10.537994 4.316351 4.524812 4.583188 3.536932 40 H 13.947814 4.492463 6.144168 4.647942 6.436521 41 H 13.011059 5.802908 6.595920 6.117684 5.550423 42 H 11.855646 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653871 5.377224 5.923067 44 H 11.074499 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856606 7.034447 6.728141 46 H 4.595268 5.568566 4.592380 6.086644 3.763709 47 H 2.674670 8.952495 7.678822 9.101139 8.210644 48 H 2.674656 8.044178 6.784501 8.412392 6.042100 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133362 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165907 4.506796 5.344432 4.653014 43 H 6.815865 5.598935 6.651006 8.332534 9.348817 44 H 7.244217 8.325856 3.662486 4.640543 7.107500 45 H 8.026965 6.782047 7.417681 9.289817 11.168912 46 H 5.484481 4.851498 4.468807 6.039692 9.508452 47 H 9.750036 8.557654 8.798337 10.735794 13.276498 48 H 7.809863 7.144103 6.524199 8.104407 11.935764 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473565 7.597252 0.000000 44 H 5.767381 4.166331 9.282270 0.000000 45 H 11.639418 9.143749 2.246336 10.010929 0.000000 46 H 8.494641 8.087877 4.795981 7.560237 4.296988 47 H 13.190847 11.066337 4.697614 11.212154 2.451832 48 H 10.536132 10.232531 6.345081 9.104572 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969945965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 3321 2993. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000466 -0.000002886 -0.000001913 2 9 0.000000327 -0.000002228 -0.000000710 3 9 -0.000000109 0.000001164 -0.000000188 4 8 -0.000000168 0.000001354 0.000000594 5 7 -0.000000027 -0.000001029 0.000002656 6 7 0.000000067 -0.000000175 -0.000001305 7 7 -0.000000241 0.000000287 0.000003532 8 7 -0.000000211 -0.000001103 0.000004837 9 7 -0.000000235 0.000002480 -0.000000061 10 6 -0.000000029 0.000000100 0.000000032 11 6 0.000000171 -0.000000410 -0.000001536 12 6 0.000000095 -0.000001285 0.000001199 13 6 -0.000000022 0.000000299 0.000000040 14 6 0.000000032 0.000001009 -0.000002648 15 6 0.000000196 -0.000000985 -0.000001522 16 6 0.000000106 -0.000000804 -0.000000394 17 6 -0.000000250 0.000001779 0.000000292 18 6 0.000000213 -0.000001083 -0.000001360 19 6 0.000000108 -0.000000567 -0.000000443 20 6 -0.000000251 0.000002075 0.000000257 21 6 0.000000008 -0.000001825 0.000003529 22 6 0.000000371 -0.000002518 -0.000001688 23 6 -0.000000125 0.000000875 -0.000000135 24 6 0.000000095 -0.000000309 -0.000001084 25 6 -0.000000255 0.000000146 0.000004738 26 6 0.000000257 -0.000001125 -0.000001149 27 6 -0.000000082 0.000001259 -0.000000730 28 6 0.000000144 -0.000000394 -0.000001021 29 6 -0.000000110 0.000001979 -0.000000383 30 6 -0.000000045 0.000001143 -0.000000563 31 6 -0.000000457 0.000001794 -0.000000123 32 1 0.000000273 -0.000001270 -0.000001984 33 1 0.000000096 -0.000001420 0.000001337 34 1 0.000000231 -0.000002382 0.000000808 35 1 -0.000000101 0.000001915 -0.000002254 36 1 -0.000000011 0.000001433 -0.000002687 37 1 0.000000137 0.000000677 -0.000003797 38 1 -0.000000277 0.000001375 0.000001716 39 1 -0.000000362 0.000002677 0.000000615 40 1 0.000000217 -0.000001483 -0.000000761 41 1 -0.000000410 0.000003198 0.000000505 42 1 0.000000160 -0.000002913 0.000003146 43 1 0.000000522 -0.000003460 -0.000001830 44 1 -0.000000450 0.000001028 0.000005629 45 1 0.000000355 -0.000002348 -0.000001474 46 1 -0.000000198 0.000001880 -0.000000617 47 1 0.000000160 -0.000001085 -0.000000993 48 1 -0.000000386 0.000003159 -0.000000110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000029 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 22 23 24 25 26 27 28 29 30 31 32 33 34 84 DE= 4.82D-11 DEPred=-1.01D-12 R=-4.79D+01 Trust test=-4.79D+01 RLast= 4.83D-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 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 ITU= 1 0 -1 0 Eigenvalues --- 0.00045 0.00184 0.00280 0.00309 0.00476 Eigenvalues --- 0.00555 0.00992 0.01235 0.01498 0.01514 Eigenvalues --- 0.01811 0.01931 0.01958 0.02063 0.02082 Eigenvalues --- 0.02119 0.02138 0.02163 0.02173 0.02186 Eigenvalues --- 0.02206 0.02214 0.02219 0.02239 0.02252 Eigenvalues --- 0.02269 0.02277 0.02291 0.02316 0.02473 Eigenvalues --- 0.02520 0.02764 0.02951 0.03916 0.04701 Eigenvalues --- 0.04886 0.04955 0.05545 0.05611 0.05667 Eigenvalues --- 0.05740 0.05891 0.06446 0.06762 0.07130 Eigenvalues --- 0.07471 0.08208 0.08991 0.09427 0.12389 Eigenvalues --- 0.13855 0.14725 0.15087 0.15520 0.15980 Eigenvalues --- 0.15993 0.16000 0.16006 0.16012 0.16033 Eigenvalues --- 0.16064 0.16100 0.16226 0.16794 0.16970 Eigenvalues --- 0.17811 0.18674 0.20318 0.21571 0.21983 Eigenvalues --- 0.22661 0.22825 0.23321 0.23826 0.24058 Eigenvalues --- 0.24236 0.24489 0.24862 0.24956 0.24977 Eigenvalues --- 0.25134 0.25834 0.26048 0.26640 0.27414 Eigenvalues --- 0.28549 0.29339 0.30071 0.30637 0.31455 Eigenvalues --- 0.32003 0.32989 0.34091 0.34455 0.34484 Eigenvalues --- 0.34544 0.34580 0.34799 0.35197 0.35380 Eigenvalues --- 0.35414 0.35429 0.35482 0.35527 0.35588 Eigenvalues --- 0.35644 0.35832 0.35954 0.36096 0.36568 Eigenvalues --- 0.36886 0.41282 0.41992 0.42554 0.42944 Eigenvalues --- 0.43144 0.43992 0.45372 0.45865 0.46339 Eigenvalues --- 0.46579 0.47182 0.47445 0.47676 0.47953 Eigenvalues --- 0.48878 0.49535 0.50059 0.50522 0.52227 Eigenvalues --- 0.53293 0.54393 0.56671 0.57238 0.61547 Eigenvalues --- 0.63410 0.66283 1.26826 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-1.41508322D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57977 0.42023 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 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A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 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D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 -0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 -0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 -0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 -0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 -0.00000 -0.00000 -0.00001 2.11188 D14 -2.08498 -0.00000 -0.00000 -0.00000 -0.00001 -2.08498 D15 -0.02558 -0.00000 -0.00000 -0.00000 -0.00001 -0.02559 D16 -0.00528 0.00000 -0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 -0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 -0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 -0.00000 -0.00001 -0.00001 1.24451 D32 -2.99043 -0.00000 -0.00000 -0.00001 -0.00001 -2.99043 D33 -2.99451 -0.00000 -0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 -0.00000 -0.00001 -0.00001 -0.82602 D35 1.22223 -0.00000 -0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 -0.00000 -0.00000 -0.00001 -0.00001 1.17262 D37 -2.94206 -0.00000 -0.00000 -0.00001 -0.00001 -2.94207 D38 -0.89382 0.00000 -0.00000 -0.00001 -0.00001 -0.89383 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 -0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 -0.00000 -0.00000 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-3.13861 0.00000 -0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11893 0.00000 0.00001 0.00000 0.00001 -3.11892 D90 0.02291 0.00000 0.00001 0.00000 0.00001 0.02292 D91 0.02151 0.00000 0.00001 0.00000 0.00001 0.02152 D92 -3.11983 0.00000 0.00001 0.00000 0.00001 -3.11983 D93 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D105 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000023 0.000004 NO Predicted change in Energy=-5.167027D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701361 2.561199 2 9 0 -3.564270 -1.136307 1.728140 3 9 0 -6.998720 -1.092933 -1.443948 4 8 0 -0.864809 0.296764 -1.249725 5 7 0 -2.135900 2.031928 0.742688 6 7 0 1.551024 -1.019908 0.226958 7 7 0 -1.833864 2.740148 -0.365688 8 7 0 -3.515704 3.729786 0.759760 9 7 0 8.659676 0.910906 -1.678121 10 6 0 -1.554962 -0.206873 -0.135084 11 6 0 -0.884062 -1.560067 0.255049 12 6 0 -1.434264 0.798760 1.032662 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801536 -2.504381 -0.945377 15 6 0 0.479745 -1.381693 0.865180 16 6 0 -3.962326 -0.899077 0.459792 17 6 0 -3.507827 -0.232046 -1.769786 18 6 0 2.650984 -0.965545 1.052781 19 6 0 -5.296978 -1.122480 0.166603 20 6 0 -4.838916 -0.442351 -2.115225 21 6 0 -3.140157 2.632421 1.397434 22 6 0 2.402171 -1.304262 2.359827 23 6 0 -5.712409 -0.884559 -1.134651 24 6 0 3.947840 -0.566668 0.488030 25 6 0 -2.691186 3.746062 -0.312316 26 6 0 5.110770 -0.517901 1.271245 27 6 0 4.033816 -0.223808 -0.869050 28 6 0 6.322884 -0.138947 0.720178 29 6 0 5.241070 0.156663 -1.431939 30 6 0 6.395034 0.201295 -0.638404 31 6 0 7.643432 0.592498 -1.211592 32 1 0 -1.525318 -2.012126 1.017946 33 1 0 -0.377117 1.029842 1.187030 34 1 0 -1.850478 0.392197 1.954322 35 1 0 -0.146614 -2.086707 -1.711479 36 1 0 -1.792525 -2.664956 -1.377570 37 1 0 -0.401285 -3.472325 -0.632997 38 1 0 -1.066617 1.250622 -1.305540 39 1 0 -2.801694 0.105750 -2.519908 40 1 0 -5.984012 -1.469555 0.929076 41 1 0 -5.197453 -0.269593 -3.123652 42 1 0 -3.552840 2.246288 2.319170 43 1 0 3.084787 -1.344029 3.196602 44 1 0 -2.712587 4.514157 -1.073330 45 1 0 5.075966 -0.779025 2.323672 46 1 0 3.135660 -0.260188 -1.475029 47 1 0 7.215962 -0.105103 1.334872 48 1 0 5.296529 0.420073 -2.482852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596226 4.267137 6.292364 0.000000 5 N 5.057321 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332291 8.711796 3.122574 4.813843 7 N 5.913822 4.733427 6.521572 2.773214 1.349556 8 N 7.137518 4.961752 6.344001 4.780263 2.187893 9 N 9.346055 12.853737 15.787830 9.553874 11.120318 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080688 6.375409 2.818341 5.020775 15 C 1.747011 4.142339 7.832170 3.016267 4.302256 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254171 9.968283 4.388138 5.656435 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939213 3.806908 6.069615 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124969 5.859982 23 C 7.489818 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635061 11.128193 5.189114 6.620381 25 C 7.055325 5.363139 6.576573 4.013981 2.087973 26 C 4.698443 8.709047 12.423473 6.536553 7.700340 27 C 4.972833 8.081396 11.081639 4.940894 6.763981 28 C 6.072931 9.988320 13.529918 7.465474 8.732940 29 C 6.289789 9.444146 12.303418 6.110204 7.916143 30 C 6.761423 10.323636 13.480229 7.286162 8.833769 31 C 8.185746 11.715092 14.740667 8.513465 10.076036 32 H 2.767337 2.329971 6.071571 3.302965 4.099140 33 H 3.258777 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344939 3.353590 2.058699 35 H 4.382844 4.941115 6.928962 2.531789 5.190698 36 H 4.786446 3.888610 5.438761 3.106249 5.164699 37 H 3.829636 4.586549 7.060120 3.847238 5.932807 38 H 5.193097 4.597707 6.379754 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324086 3.846814 40 H 6.933469 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754384 5.442306 42 H 5.844860 3.433860 6.097996 4.874748 2.130485 43 H 2.445343 6.812451 11.102921 6.169386 6.683887 44 H 7.989765 6.364066 7.067373 4.607798 3.129209 45 H 4.428954 8.668101 12.652728 7.015646 7.900125 46 H 4.904740 7.477763 10.168583 4.045332 6.161283 47 H 6.771440 10.836579 14.517397 8.493556 9.611186 48 H 7.113938 9.933204 12.431478 6.284735 8.260943 6 7 8 9 10 6 N 0.000000 7 N 5.093792 0.000000 8 N 6.965286 2.252688 0.000000 9 N 7.608568 10.732333 12.732998 0.000000 10 C 3.230983 2.969158 4.488045 10.390824 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587291 2.425706 3.605244 10.452202 1.545800 13 C 4.669465 3.409329 4.386214 11.829866 1.533406 14 C 3.018703 5.376507 7.009924 10.085417 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519587 4.296013 4.660024 12.929101 2.574573 17 C 5.495424 3.688846 4.700509 12.221410 2.546873 18 C 1.376535 5.988161 7.756290 6.861725 4.435830 19 C 6.849036 5.215016 5.202813 14.224129 3.864198 20 C 6.830134 4.713759 5.236713 13.573296 3.841973 21 C 6.059430 2.196954 1.323584 12.314979 3.594864 22 C 2.313965 6.459851 7.932408 7.769708 4.804971 23 C 7.391195 5.364040 5.450366 14.493995 4.329291 24 C 2.453225 6.715055 8.616139 5.392294 5.549645 25 C 6.403252 1.322767 1.352569 11.779032 4.116809 26 C 3.743573 7.843620 9.629150 4.830630 6.819567 27 C 2.828297 6.593032 8.676358 4.831227 5.636792 28 C 4.877500 8.717846 10.571967 3.509220 7.924428 29 C 4.213395 7.606969 9.708340 3.509466 6.928207 30 C 5.069972 8.615968 10.612627 2.590977 7.976363 31 C 6.464264 9.754337 11.758194 1.162663 9.295607 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973372 2.730969 4.162089 9.480869 2.159808 34 H 4.067928 3.300848 3.916562 11.132252 2.193589 35 H 2.788831 5.287391 7.161661 9.302556 2.828823 36 H 4.057094 5.499160 6.959185 11.051046 2.764485 37 H 3.250443 6.381110 7.969303 10.119585 3.498866 38 H 3.788917 1.921114 4.050895 9.739353 1.932030 39 H 5.268637 3.537996 4.939603 11.520412 2.709143 40 H 7.581024 6.051591 5.757983 15.063256 4.726869 41 H 7.571757 5.289484 5.822732 13.982244 4.712028 42 H 6.410524 3.226026 2.152651 12.919254 4.004108 43 H 3.358015 7.318711 8.674576 7.741256 5.824133 44 H 7.105983 2.102384 2.149524 11.944771 4.950609 45 H 4.108460 8.207495 9.828122 5.631447 7.095213 46 H 2.446427 5.910061 8.071854 5.650439 4.878548 47 H 5.844301 9.637774 11.410775 3.492092 8.893831 48 H 4.842048 7.791510 9.956113 3.492745 7.269664 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813410 4.486564 17 C 3.570397 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449991 5.905588 4.275575 2.218705 19 C 4.435440 4.400202 2.450311 4.832716 5.824579 20 C 4.744297 4.800126 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431399 22 C 3.910863 4.571903 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174584 6.526043 24 C 4.938461 5.579252 7.045054 5.325970 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680418 8.326428 6.619281 4.728364 27 C 5.218688 5.878949 7.078320 5.346724 4.120639 28 C 7.360435 7.819865 9.434191 7.689390 5.975594 29 C 6.581059 7.144693 8.348177 6.620498 5.505771 30 C 7.542274 8.027909 9.448896 7.694513 6.305336 31 C 8.916430 9.353276 10.749418 8.998834 7.715493 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124556 35 H 2.165274 4.185006 3.537876 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781538 3.745976 39 H 3.762000 3.869223 2.130359 3.645896 4.943597 40 H 5.145094 5.084899 3.426300 5.607361 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919237 6.387159 5.615877 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275188 6.979244 45 H 6.356977 6.821964 8.582131 6.943238 4.859594 46 H 4.565196 5.319218 6.248899 4.562723 3.713251 47 H 8.300200 8.702568 10.410477 8.673888 6.872184 48 H 7.043917 7.603013 8.609012 6.935608 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640175 6.814386 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286215 6.826526 4.501789 4.967774 22 C 6.654407 7.289130 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797222 1.469654 9.267087 9.165123 25 C 4.877424 4.314681 7.252690 5.542762 5.040439 26 C 9.117282 9.143839 2.509713 10.483652 10.510478 27 C 8.133886 7.595246 2.481094 9.431007 8.962482 28 C 10.316548 10.141571 3.778457 11.674544 11.520302 29 C 9.454932 8.764042 3.760549 10.735083 10.120861 30 C 10.473384 9.976696 4.270777 11.794217 11.348873 31 C 11.819981 11.195625 5.699072 13.126110 12.557726 32 H 2.736681 3.856226 4.305582 3.967578 4.822954 33 H 4.135617 4.487367 3.628910 5.466149 5.742812 34 H 2.891524 4.123768 4.787420 4.167559 5.117465 35 H 4.548027 3.839390 4.089583 5.566253 4.988448 36 H 3.346979 3.002522 5.342226 4.128546 3.842474 37 H 4.527341 4.630583 4.294431 5.488984 5.574075 38 H 4.015312 2.893672 4.928856 5.069001 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676722 4.781604 7.099792 4.361670 5.342905 43 H 7.572972 8.328509 2.219775 8.915377 9.581941 44 H 5.763281 4.862500 7.957095 6.323621 5.493068 45 H 9.229257 9.525601 2.744174 10.600418 10.868396 46 H 7.384654 6.650081 2.668757 8.634111 8.002305 47 H 11.240564 11.164885 4.653918 12.608471 12.543404 48 H 9.804372 8.857223 4.628126 11.028212 10.178712 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039552 8.844995 0.000000 24 C 7.829488 2.537077 9.800743 0.000000 25 C 2.089262 7.654306 5.589873 7.957190 0.000000 26 C 8.832794 3.023224 11.093421 1.402930 9.031034 27 C 8.047414 3.775618 9.772207 1.402359 7.829142 28 C 9.883739 4.406632 12.200189 2.424391 9.869792 29 C 9.185842 4.956929 11.006872 2.425270 8.778271 30 C 10.048626 5.215271 12.166163 2.801318 9.758643 31 C 11.280695 6.619936 13.437489 4.229631 10.842416 32 H 4.931890 4.210330 4.841159 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662907 3.870504 34 H 2.644239 4.596458 5.107482 6.057221 4.134350 35 H 6.395061 4.866627 5.723283 4.890083 6.515650 36 H 6.130168 5.780579 4.312112 6.390232 6.560755 37 H 6.992281 4.638626 5.929269 5.349245 7.579683 38 H 3.676276 5.656397 5.115817 5.627096 3.138940 39 H 4.673777 7.271874 3.372226 7.419976 4.258820 40 H 5.013291 8.508962 2.162165 9.982556 6.291774 41 H 5.752771 9.428327 2.144642 9.837118 5.505494 42 H 1.081205 6.933269 5.137590 8.217421 3.149046 43 H 7.602571 1.080620 9.816390 2.947119 8.460697 44 H 3.135031 8.473565 6.176474 8.521380 1.081467 45 H 8.944303 2.725135 11.329614 2.165027 9.367683 46 H 7.483589 4.041561 8.876599 2.146432 7.166176 47 H 10.712009 5.065678 13.185176 3.407463 10.756220 48 H 9.546139 5.899337 11.167651 3.408630 8.920595 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702588 5.025479 6.817187 6.259830 7.062629 34 H 7.053640 6.555593 8.283059 7.862079 8.645642 35 H 6.244829 4.653608 7.180608 5.842773 7.012817 36 H 7.699452 6.337510 8.754492 7.578651 8.706198 37 H 6.537393 5.502608 7.626069 6.756037 7.725636 38 H 6.922976 5.327183 7.787115 6.403096 7.564548 39 H 8.795958 7.039754 9.685864 8.116177 9.387705 40 H 11.140778 10.253878 12.380382 11.585399 12.589262 41 H 11.208757 9.502717 12.145380 10.583305 11.865241 42 H 9.154072 8.592059 10.284749 9.786226 10.577781 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592891 8.246453 10.320261 9.076178 10.086560 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382951 3.255845 0.000000 34 H 10.009867 2.600634 1.779359 0.000000 35 H 8.253050 3.058782 4.262320 4.741963 0.000000 36 H 9.983779 2.497215 4.715091 4.522283 1.776201 37 H 9.031889 2.474115 4.856191 4.871232 1.774238 38 H 8.735382 4.031689 2.595584 3.460929 3.485535 39 H 10.537992 4.316358 4.524811 4.583186 3.536930 40 H 13.947823 4.492465 6.144168 4.647941 6.436507 41 H 13.011052 5.802916 6.595919 6.117682 5.550415 42 H 11.855708 4.892660 3.584229 2.543385 6.828130 43 H 6.630502 5.142563 4.653861 5.377227 5.923072 44 H 11.074549 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841228 5.856626 7.034472 6.728136 46 H 4.595268 5.568565 4.592422 6.086675 3.763695 47 H 2.674669 8.952494 7.678854 9.101173 8.210635 48 H 2.674656 8.044176 6.784550 8.412431 6.042083 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162304 4.703724 2.407471 0.000000 40 H 4.931345 6.133352 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394132 7.165901 4.506793 5.344418 4.653005 43 H 6.815869 5.598943 6.650987 8.332527 9.348826 44 H 7.244221 8.325858 3.662486 4.640537 7.107508 45 H 8.026960 6.782037 7.417679 9.289812 11.168923 46 H 5.484470 4.851475 4.468825 6.039690 9.508454 47 H 9.750027 8.557636 8.798344 10.735791 13.276510 48 H 7.809849 7.144075 6.524224 8.104406 11.935768 41 42 43 44 45 41 H 0.000000 42 H 6.217614 0.000000 43 H 10.473563 7.597259 0.000000 44 H 5.767378 4.166331 9.282251 0.000000 45 H 11.639415 9.143786 2.246337 10.010941 0.000000 46 H 8.494634 8.087917 4.795981 7.560272 4.296988 47 H 13.190843 11.066389 4.697614 11.212184 2.451832 48 H 10.536124 10.232586 6.345081 9.104626 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965530938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2619 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1300 815. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000420 -0.000002887 -0.000001964 2 9 0.000000284 -0.000002226 -0.000000714 3 9 -0.000000137 0.000001160 -0.000000184 4 8 -0.000000205 0.000001342 0.000000555 5 7 0.000000054 -0.000001025 0.000002678 6 7 0.000000087 -0.000000161 -0.000001203 7 7 -0.000000297 0.000000280 0.000003467 8 7 -0.000000075 -0.000001062 0.000004767 9 7 -0.000000308 0.000002477 -0.000000013 10 6 0.000000039 -0.000000017 0.000000082 11 6 0.000000123 -0.000000331 -0.000001550 12 6 0.000000079 -0.000001275 0.000001221 13 6 -0.000000050 0.000000346 -0.000000049 14 6 0.000000038 0.000000987 -0.000002642 15 6 0.000000252 -0.000000983 -0.000001553 16 6 0.000000137 -0.000000828 -0.000000296 17 6 -0.000000239 0.000001756 0.000000310 18 6 0.000000186 -0.000001017 -0.000001369 19 6 0.000000069 -0.000000559 -0.000000460 20 6 -0.000000274 0.000002057 0.000000279 21 6 -0.000000021 -0.000001823 0.000003546 22 6 0.000000438 -0.000002592 -0.000001728 23 6 -0.000000066 0.000000921 -0.000000185 24 6 0.000000105 -0.000000330 -0.000001039 25 6 -0.000000335 0.000000129 0.000004802 26 6 0.000000174 -0.000001135 -0.000001209 27 6 -0.000000111 0.000001237 -0.000000705 28 6 0.000000067 -0.000000429 -0.000000903 29 6 -0.000000200 0.000001959 -0.000000399 30 6 -0.000000086 0.000001146 -0.000000542 31 6 -0.000000178 0.000001871 -0.000000277 32 1 0.000000261 -0.000001295 -0.000001974 33 1 0.000000088 -0.000001397 0.000001332 34 1 0.000000226 -0.000002382 0.000000820 35 1 -0.000000093 0.000001932 -0.000002252 36 1 -0.000000019 0.000001430 -0.000002694 37 1 0.000000143 0.000000676 -0.000003801 38 1 -0.000000262 0.000001396 0.000001669 39 1 -0.000000342 0.000002657 0.000000610 40 1 0.000000218 -0.000001476 -0.000000748 41 1 -0.000000404 0.000003193 0.000000518 42 1 0.000000141 -0.000002909 0.000003199 43 1 0.000000527 -0.000003462 -0.000001844 44 1 -0.000000451 0.000001010 0.000005633 45 1 0.000000369 -0.000002337 -0.000001458 46 1 -0.000000194 0.000001866 -0.000000608 47 1 0.000000190 -0.000001061 -0.000000989 48 1 -0.000000368 0.000003170 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001524 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 0.000000022 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 85 DE= -2.27D-12 DEPred=-5.17D-12 R= 4.40D-01 Trust test= 4.40D-01 RLast= 5.54D-05 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 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 ITU= 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00185 0.00286 0.00310 0.00482 Eigenvalues --- 0.00566 0.00995 0.01237 0.01500 0.01518 Eigenvalues --- 0.01812 0.01937 0.01962 0.02063 0.02082 Eigenvalues --- 0.02119 0.02138 0.02163 0.02174 0.02185 Eigenvalues --- 0.02209 0.02215 0.02219 0.02239 0.02253 Eigenvalues --- 0.02268 0.02277 0.02292 0.02319 0.02472 Eigenvalues --- 0.02520 0.02775 0.02940 0.03920 0.04674 Eigenvalues --- 0.04895 0.04959 0.05546 0.05611 0.05668 Eigenvalues --- 0.05752 0.05890 0.06476 0.06758 0.07119 Eigenvalues --- 0.07474 0.08216 0.08999 0.09424 0.12391 Eigenvalues --- 0.13834 0.14713 0.15081 0.15518 0.15978 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16034 Eigenvalues --- 0.16062 0.16101 0.16226 0.16793 0.16989 Eigenvalues --- 0.17855 0.18674 0.20312 0.21555 0.21979 Eigenvalues --- 0.22658 0.22812 0.23321 0.23859 0.24060 Eigenvalues --- 0.24221 0.24484 0.24867 0.24957 0.24976 Eigenvalues --- 0.25140 0.25836 0.26041 0.26644 0.27425 Eigenvalues --- 0.28532 0.29346 0.29956 0.30666 0.31563 Eigenvalues --- 0.31993 0.32975 0.34094 0.34455 0.34482 Eigenvalues --- 0.34544 0.34576 0.34799 0.35205 0.35388 Eigenvalues --- 0.35415 0.35431 0.35486 0.35526 0.35589 Eigenvalues --- 0.35646 0.35832 0.35960 0.36100 0.36555 Eigenvalues --- 0.36875 0.41298 0.41999 0.42565 0.42945 Eigenvalues --- 0.43145 0.43986 0.45387 0.45861 0.46309 Eigenvalues --- 0.46570 0.47181 0.47420 0.47677 0.47955 Eigenvalues --- 0.48878 0.49489 0.50103 0.50585 0.52238 Eigenvalues --- 0.53287 0.54388 0.56679 0.57247 0.61545 Eigenvalues --- 0.63395 0.66282 1.26830 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-1.12592415D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.44371619D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000320 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.624616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701424 2.561191 2 9 0 -3.564264 -1.136269 1.728159 3 9 0 -6.998737 -1.092910 -1.443904 4 8 0 -0.864810 0.296723 -1.249751 5 7 0 -2.135862 2.031928 0.742651 6 7 0 1.551015 -1.019918 0.226963 7 7 0 -1.833832 2.740128 -0.365740 8 7 0 -3.515642 3.729806 0.759718 9 7 0 8.659641 0.911014 -1.678085 10 6 0 -1.554958 -0.206892 -0.135097 11 6 0 -0.884070 -1.560087 0.255048 12 6 0 -1.434237 0.798756 1.032635 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801552 -2.504412 -0.945368 15 6 0 0.479738 -1.381720 0.865180 16 6 0 -3.962326 -0.899056 0.459811 17 6 0 -3.507835 -0.232071 -1.769784 18 6 0 2.650976 -0.965571 1.052784 19 6 0 -5.296983 -1.122448 0.166635 20 6 0 -4.838930 -0.442366 -2.115208 21 6 0 -3.140101 2.632446 1.397403 22 6 0 2.402168 -1.304319 2.359822 23 6 0 -5.712421 -0.884546 -1.134620 24 6 0 3.947828 -0.566672 0.488039 25 6 0 -2.691140 3.746054 -0.312370 26 6 0 5.110769 -0.517960 1.271241 27 6 0 4.033787 -0.223731 -0.869022 28 6 0 6.322878 -0.138978 0.720180 29 6 0 5.241036 0.156768 -1.431905 30 6 0 6.395011 0.201347 -0.638382 31 6 0 7.643402 0.592581 -1.211563 32 1 0 -1.525330 -2.012134 1.017949 33 1 0 -0.377087 1.029828 1.186989 34 1 0 -1.850447 0.392210 1.954304 35 1 0 -0.146624 -2.086752 -1.711473 36 1 0 -1.792541 -2.664981 -1.377563 37 1 0 -0.401310 -3.472358 -0.632979 38 1 0 -1.066610 1.250582 -1.305578 39 1 0 -2.801704 0.105703 -2.519916 40 1 0 -5.984016 -1.469502 0.929119 41 1 0 -5.197472 -0.269622 -3.123636 42 1 0 -3.552776 2.246333 2.319152 43 1 0 3.084786 -1.344097 3.196596 44 1 0 -2.712542 4.514138 -1.073396 45 1 0 5.075979 -0.779151 2.323651 46 1 0 3.135622 -0.260070 -1.474991 47 1 0 7.215964 -0.105177 1.334863 48 1 0 5.296482 0.420243 -2.482802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596251 4.267138 6.292363 0.000000 5 N 5.057355 3.612344 6.180064 2.931924 0.000000 6 N 2.560017 5.332279 8.711795 3.122569 4.813809 7 N 5.913861 4.733419 6.521568 2.773212 1.349556 8 N 7.137552 4.961747 6.344012 4.780265 2.187893 9 N 9.346056 12.853705 15.787823 9.553848 11.120221 10 C 3.849589 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655274 2.960589 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906505 14 C 3.917910 4.080704 6.375420 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016275 4.302252 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249069 3.613359 3.610212 2.745112 3.649703 18 C 2.535367 6.254157 9.968281 4.388144 5.656413 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647157 21 C 5.939244 3.806905 6.069627 4.199997 1.340827 22 C 1.710502 6.002128 10.143472 5.124988 5.859992 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635042 11.128190 5.189109 6.620335 25 C 7.055364 5.363132 6.576574 4.013982 2.087973 26 C 4.698444 8.709034 12.423475 6.536564 7.700325 27 C 4.972832 8.081364 11.081631 4.940859 6.763879 28 C 6.072932 9.988302 13.529917 7.465475 8.732904 29 C 6.289788 9.444112 12.303409 6.110166 7.916031 30 C 6.761423 10.323608 13.480224 7.286142 8.833690 31 C 8.185746 11.715061 14.740661 8.513441 10.075946 32 H 2.767333 2.329976 6.071563 3.302964 4.099143 33 H 3.258821 3.891393 7.434639 2.590950 2.072422 34 H 3.393703 2.307500 6.344941 3.353590 2.058699 35 H 4.382830 4.941129 6.928980 2.531784 5.190696 36 H 4.786433 3.888634 5.438776 3.106238 5.164701 37 H 3.829608 4.586563 7.060128 3.847235 5.932807 38 H 5.193130 4.597705 6.379751 0.976568 2.439067 39 H 6.457743 4.491118 4.495504 2.324084 3.846822 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754382 5.442313 42 H 5.844884 3.433861 6.098014 4.874752 2.130485 43 H 2.445343 6.812441 11.102916 6.169408 6.683903 44 H 7.989805 6.364058 7.067371 4.607797 3.129209 45 H 4.428956 8.668098 12.652733 7.015674 7.900150 46 H 4.904737 7.477725 10.168570 4.045270 6.161148 47 H 6.771442 10.836565 14.517399 8.493566 9.611170 48 H 7.113937 9.933163 12.431466 6.284679 8.260800 6 7 8 9 10 6 N 0.000000 7 N 5.093764 0.000000 8 N 6.965251 2.252688 0.000000 9 N 7.608566 10.732236 12.732871 0.000000 10 C 3.230970 2.969157 4.488047 10.390793 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587257 2.425707 3.605244 10.452128 1.545800 13 C 4.669458 3.409326 4.386220 11.829844 1.533406 14 C 3.018717 5.376502 7.009928 10.085444 2.550051 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519579 4.296007 4.660026 12.929077 2.574573 17 C 5.495422 3.688847 4.700523 12.221397 2.546873 18 C 1.376535 5.988148 7.756264 6.861725 4.435825 19 C 6.849030 5.215010 5.202816 14.224110 3.864199 20 C 6.830134 4.713758 5.236728 13.573288 3.841973 21 C 6.059394 2.196954 1.323584 12.314864 3.594867 22 C 2.313965 6.459871 7.932416 7.769709 4.804978 23 C 7.391193 5.364036 5.450376 14.493984 4.329291 24 C 2.453224 6.715018 8.616085 5.392294 5.549630 25 C 6.403222 1.322767 1.352568 11.778916 4.116809 26 C 3.743572 7.843618 9.629130 4.830630 6.819566 27 C 2.828295 6.592929 8.676240 4.831228 5.636755 28 C 4.877499 8.717820 10.571922 3.509220 7.924419 29 C 4.213394 7.606853 9.708204 3.509466 6.928167 30 C 5.069971 8.615892 10.612528 2.590977 7.976338 31 C 6.464263 9.754248 11.758078 1.162663 9.295578 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973329 2.730971 4.162088 9.480782 2.159808 34 H 4.067893 3.300848 3.916562 11.132177 2.193589 35 H 2.788843 5.287385 7.161663 9.302581 2.828824 36 H 4.057105 5.499154 6.959192 11.051071 2.764484 37 H 3.250467 6.381106 7.969306 10.119637 3.498866 38 H 3.788906 1.921113 4.050897 9.739303 1.932030 39 H 5.268637 3.538000 4.939619 11.520402 2.709143 40 H 7.581018 6.051584 5.757983 15.063236 4.726869 41 H 7.571759 5.289485 5.822750 13.982243 4.712028 42 H 6.410486 3.226026 2.152651 12.919137 4.004113 43 H 3.358015 7.318739 8.674590 7.741257 5.824143 44 H 7.105956 2.102384 2.149524 11.944651 4.950608 45 H 4.108460 8.207535 9.828150 5.631447 7.095227 46 H 2.446425 5.909916 8.071701 5.650440 4.878492 47 H 5.844300 9.637771 11.410752 3.492092 8.893830 48 H 4.842046 7.791354 9.955937 3.492745 7.269611 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813423 4.486560 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449969 5.905584 4.275581 2.218705 19 C 4.435441 4.400203 2.450311 4.832730 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571909 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938461 5.579212 7.045045 5.325984 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169018 6.680403 8.326428 6.619282 4.728363 27 C 5.218688 5.878866 7.078294 5.346759 4.120638 28 C 7.360435 7.819834 9.434185 7.689397 5.975593 29 C 6.581058 7.144605 8.348149 6.620534 5.505770 30 C 7.542273 8.027846 9.448879 7.694536 6.305335 31 C 8.916429 9.353206 10.749397 8.998859 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537886 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745984 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145097 5.084899 3.426300 5.607377 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919249 6.387168 5.615868 43 H 4.944812 5.449414 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821981 8.582141 6.943225 4.859594 46 H 4.565195 5.319108 6.248862 4.562774 3.713249 47 H 8.300200 8.702552 10.410477 8.673888 6.872183 48 H 7.043916 7.602904 8.608974 6.935655 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286229 6.826497 4.501795 4.967789 22 C 6.654402 7.289136 1.372955 8.007501 8.555838 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917185 7.797220 1.469653 9.267077 9.165122 25 C 4.877420 4.314687 7.252673 5.542759 5.040445 26 C 9.117276 9.143846 2.509713 10.483647 10.510484 27 C 8.133861 7.595229 2.481094 9.430988 8.962471 28 C 10.316537 10.141573 3.778457 11.674535 11.520305 29 C 9.454905 8.764024 3.760549 10.735062 10.120849 30 C 10.473364 9.976687 4.270776 11.794202 11.348868 31 C 11.819958 11.195613 5.699072 13.126093 12.557719 32 H 2.736679 3.856217 4.305583 3.967574 4.822944 33 H 4.135617 4.487369 3.628883 5.466150 5.742814 34 H 2.891524 4.123771 4.787392 4.167560 5.117468 35 H 4.548042 3.839399 4.089588 5.566271 4.988461 36 H 3.346999 3.002519 5.342231 4.128567 3.842476 37 H 4.527351 4.630581 4.294442 5.488995 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781621 7.099757 4.361683 5.342925 43 H 7.572968 8.328516 2.219775 8.915370 9.581944 44 H 5.763276 4.862504 7.957083 6.323615 5.493071 45 H 9.229260 9.525616 2.744174 10.600419 10.868409 46 H 7.384621 6.650054 2.668755 8.634087 8.002287 47 H 11.240558 11.164892 4.653918 12.608466 12.543411 48 H 9.804338 8.857195 4.628125 11.028186 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039564 8.844993 0.000000 24 C 7.829434 2.537077 9.800739 0.000000 25 C 2.089262 7.654324 5.589874 7.957145 0.000000 26 C 8.832770 3.023226 11.093422 1.402929 9.031026 27 C 8.047303 3.775617 9.772195 1.402359 7.829030 28 C 9.883693 4.406633 12.200187 2.424391 9.869760 29 C 9.185718 4.956929 11.006858 2.425270 8.778140 30 C 10.048533 5.215271 12.166155 2.801318 9.758554 31 C 11.280589 6.619937 13.437479 4.229631 10.842311 32 H 4.931895 4.210328 4.841151 5.685563 6.023753 33 H 3.201079 3.814188 6.125397 4.662856 3.870505 34 H 2.644239 4.596454 5.107485 6.057176 4.134350 35 H 6.395064 4.866620 5.723300 4.890095 6.515649 36 H 6.130178 5.780574 4.312126 6.390244 6.560754 37 H 6.992285 4.638615 5.929276 5.349271 7.579683 38 H 3.676278 5.656421 5.115814 5.627083 3.138940 39 H 4.673792 7.271884 3.372226 7.419978 4.258831 40 H 5.013294 8.508953 2.162165 9.982544 6.291768 41 H 5.752788 9.428332 2.144642 9.837121 5.505504 42 H 1.081205 6.933263 5.137608 8.217361 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460721 44 H 3.135031 8.473587 6.176472 8.521340 1.081467 45 H 8.944321 2.725137 11.329621 2.165027 9.367723 46 H 7.483448 4.041559 8.876581 2.146432 7.166023 47 H 10.711982 5.065680 13.185177 3.407462 10.756211 48 H 9.545981 5.899337 11.167632 3.408630 8.920420 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388965 33 H 5.702570 5.025375 6.817150 6.259724 7.062554 34 H 7.053617 6.555514 8.283022 7.861995 8.645578 35 H 6.244828 4.653644 7.180613 5.842809 7.012838 36 H 7.699452 6.337540 8.754498 7.578683 8.706218 37 H 6.537396 5.502670 7.626085 6.756102 7.725679 38 H 6.922987 5.327122 7.787111 6.403029 7.564511 39 H 8.795969 7.039739 9.685871 8.116160 9.387699 40 H 11.140769 10.253859 12.380371 11.585378 12.589245 41 H 11.208767 9.502712 12.145388 10.583299 11.865241 42 H 9.154040 8.591950 10.284695 9.786104 10.577685 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592889 8.246340 10.320233 9.076045 10.086471 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382868 3.255851 0.000000 34 H 10.009797 2.600640 1.779359 0.000000 35 H 8.253074 3.058782 4.262308 4.741960 0.000000 36 H 9.983802 2.497216 4.715088 4.522290 1.776201 37 H 9.031937 2.474114 4.856187 4.871233 1.774238 38 H 8.735337 4.031689 2.595586 3.460930 3.485530 39 H 10.537983 4.316348 4.524812 4.583189 3.536933 40 H 13.947804 4.492463 6.144168 4.647942 6.436527 41 H 13.011052 5.802905 6.595921 6.117685 5.550426 42 H 11.855600 4.892669 3.584226 2.543386 6.828136 43 H 6.630503 5.142562 4.653880 5.377227 5.923064 44 H 11.074442 6.955244 4.764883 5.186566 7.110754 45 H 4.579416 6.841226 5.856648 7.034478 6.728122 46 H 4.595268 5.568568 4.592287 6.086577 3.763752 47 H 2.674670 8.952493 7.678836 9.101149 8.210633 48 H 2.674656 8.044180 6.784419 8.412329 6.042132 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162289 4.703716 2.407471 0.000000 40 H 4.931370 6.133367 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394148 7.165908 4.506796 5.344435 4.653015 43 H 6.815862 5.598929 6.651016 8.332538 9.348815 44 H 7.244216 8.325856 3.662485 4.640546 7.107500 45 H 8.026949 6.782015 7.417716 9.289833 11.168920 46 H 5.484513 4.851564 4.468727 6.039661 9.508431 47 H 9.750026 8.557639 8.798354 10.735803 13.276501 48 H 7.809891 7.144160 6.524128 8.104377 11.935743 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473568 7.597257 0.000000 44 H 5.767384 4.166331 9.282281 0.000000 45 H 11.639431 9.143794 2.246340 10.010988 0.000000 46 H 8.494621 8.087783 4.795979 7.560116 4.296988 47 H 13.190855 11.066353 4.697617 11.212181 2.451832 48 H 10.536111 10.232435 6.345081 9.104441 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976030255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3349 1630. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000002881 -0.000001934 2 9 0.000000347 -0.000002229 -0.000000665 3 9 -0.000000139 0.000001162 -0.000000211 4 8 -0.000000178 0.000001352 0.000000612 5 7 -0.000000373 -0.000000912 0.000002946 6 7 -0.000000026 -0.000000203 -0.000001387 7 7 -0.000000065 0.000000163 0.000003481 8 7 -0.000000300 -0.000001330 0.000005132 9 7 -0.000000337 0.000002426 -0.000000015 10 6 -0.000000155 0.000000073 0.000000107 11 6 0.000000149 -0.000000410 -0.000001543 12 6 0.000000122 -0.000001347 0.000001197 13 6 -0.000000097 0.000000252 0.000000096 14 6 0.000000030 0.000001038 -0.000002642 15 6 0.000000129 -0.000000994 -0.000001524 16 6 0.000000132 -0.000000724 -0.000000716 17 6 -0.000000097 0.000001776 0.000000487 18 6 0.000000285 -0.000001080 -0.000001308 19 6 0.000000186 -0.000000574 -0.000000401 20 6 -0.000000211 0.000002112 0.000000172 21 6 0.000000158 -0.000001858 0.000003435 22 6 0.000000313 -0.000002537 -0.000001589 23 6 -0.000000209 0.000000817 0.000000042 24 6 0.000000113 -0.000000272 -0.000001186 25 6 -0.000000239 0.000000302 0.000004577 26 6 0.000000271 -0.000001114 -0.000001088 27 6 -0.000000101 0.000001232 -0.000000709 28 6 0.000000148 -0.000000403 -0.000000866 29 6 -0.000000288 0.000001929 -0.000000471 30 6 -0.000000203 0.000001091 -0.000000483 31 6 -0.000000041 0.000001939 -0.000000314 32 1 0.000000313 -0.000001257 -0.000002011 33 1 0.000000073 -0.000001406 0.000001334 34 1 0.000000270 -0.000002328 0.000000737 35 1 -0.000000112 0.000001895 -0.000002248 36 1 0.000000017 0.000001430 -0.000002681 37 1 0.000000141 0.000000668 -0.000003806 38 1 -0.000000248 0.000001409 0.000001675 39 1 -0.000000389 0.000002682 0.000000594 40 1 0.000000218 -0.000001482 -0.000000787 41 1 -0.000000439 0.000003208 0.000000454 42 1 0.000000228 -0.000002853 0.000002988 43 1 0.000000525 -0.000003463 -0.000001838 44 1 -0.000000450 0.000001071 0.000005587 45 1 0.000000345 -0.000002308 -0.000001479 46 1 -0.000000178 0.000001851 -0.000000623 47 1 0.000000184 -0.000001046 -0.000000987 48 1 -0.000000354 0.000003134 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005587 RMS 0.000001525 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 0.000000063 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 86 DE= -4.59D-11 DEPred=-8.62D-12 R= 5.33D+00 Trust test= 5.33D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 ITU= 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00182 0.00286 0.00309 0.00483 Eigenvalues --- 0.00560 0.00992 0.01243 0.01496 0.01527 Eigenvalues --- 0.01812 0.01948 0.01962 0.02064 0.02081 Eigenvalues --- 0.02119 0.02138 0.02163 0.02174 0.02186 Eigenvalues --- 0.02208 0.02214 0.02221 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02292 0.02325 0.02473 Eigenvalues --- 0.02520 0.02780 0.02961 0.03905 0.04615 Eigenvalues --- 0.04902 0.04967 0.05552 0.05612 0.05666 Eigenvalues --- 0.05762 0.05900 0.06429 0.06780 0.07171 Eigenvalues --- 0.07498 0.08218 0.08975 0.09417 0.12419 Eigenvalues --- 0.13814 0.14781 0.15111 0.15492 0.15978 Eigenvalues --- 0.15994 0.16002 0.16006 0.16012 0.16035 Eigenvalues --- 0.16062 0.16102 0.16230 0.16778 0.16986 Eigenvalues --- 0.17818 0.18717 0.20461 0.21615 0.21981 Eigenvalues --- 0.22684 0.22842 0.23330 0.23824 0.24077 Eigenvalues --- 0.24230 0.24498 0.24882 0.24961 0.24980 Eigenvalues --- 0.25155 0.25851 0.26103 0.26638 0.27447 Eigenvalues --- 0.28590 0.29353 0.30269 0.30690 0.31486 Eigenvalues --- 0.31992 0.33006 0.34090 0.34456 0.34480 Eigenvalues --- 0.34545 0.34577 0.34801 0.35205 0.35400 Eigenvalues --- 0.35415 0.35433 0.35488 0.35524 0.35593 Eigenvalues --- 0.35649 0.35856 0.35947 0.36111 0.36541 Eigenvalues --- 0.36927 0.41298 0.42002 0.42597 0.42963 Eigenvalues --- 0.43176 0.44060 0.45436 0.45896 0.46312 Eigenvalues --- 0.46491 0.47185 0.47417 0.47675 0.47930 Eigenvalues --- 0.48883 0.49589 0.49742 0.50478 0.52362 Eigenvalues --- 0.53330 0.54365 0.56734 0.57200 0.61506 Eigenvalues --- 0.63370 0.66381 1.26793 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-7.90468876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14223 0.85777 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 0.00000 -0.00000 -1.02533 D63 1.91791 -0.00000 -0.00003 0.00001 -0.00001 1.91790 D64 -1.25098 -0.00000 -0.00003 0.00001 -0.00001 -1.25100 D65 -2.18512 -0.00000 -0.00003 0.00001 -0.00001 -2.18513 D66 0.92917 -0.00000 -0.00003 0.00001 -0.00001 0.92916 D67 -0.11999 -0.00000 -0.00003 0.00001 -0.00001 -0.12001 D68 2.99430 -0.00000 -0.00003 0.00001 -0.00001 2.99428 D69 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 -0.00000 -3.12943 D77 -3.13861 -0.00000 -0.00000 0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.611564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701405 2.561188 2 9 0 -3.564265 -1.136286 1.728150 3 9 0 -6.998732 -1.092914 -1.443919 4 8 0 -0.864812 0.296743 -1.249742 5 7 0 -2.135877 2.031926 0.742671 6 7 0 1.551018 -1.019914 0.226957 7 7 0 -1.833848 2.740136 -0.365714 8 7 0 -3.515665 3.729797 0.759749 9 7 0 8.659659 0.910966 -1.678095 10 6 0 -1.554960 -0.206884 -0.135094 11 6 0 -0.884067 -1.560080 0.255042 12 6 0 -1.434247 0.798755 1.032646 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801545 -2.504396 -0.945381 15 6 0 0.479741 -1.381711 0.865174 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507834 -0.232058 -1.769784 18 6 0 2.650979 -0.965561 1.052779 19 6 0 -5.296981 -1.122460 0.166623 20 6 0 -4.838927 -0.442355 -2.115214 21 6 0 -3.140120 2.632433 1.397425 22 6 0 2.402168 -1.304301 2.359820 23 6 0 -5.712418 -0.884547 -1.134631 24 6 0 3.947833 -0.566670 0.488034 25 6 0 -2.691161 3.746058 -0.312338 26 6 0 5.110763 -0.517906 1.271250 27 6 0 4.033806 -0.223792 -0.869042 28 6 0 6.322874 -0.138937 0.720188 29 6 0 5.241059 0.156695 -1.431926 30 6 0 6.395022 0.201324 -0.638390 31 6 0 7.643417 0.592544 -1.211572 32 1 0 -1.525325 -2.012134 1.017941 33 1 0 -0.377098 1.029831 1.187005 34 1 0 -1.850457 0.392200 1.954311 35 1 0 -0.146620 -2.086728 -1.711483 36 1 0 -1.792534 -2.664967 -1.377575 37 1 0 -0.401300 -3.472343 -0.632998 38 1 0 -1.066615 1.250601 -1.305562 39 1 0 -2.801703 0.105726 -2.519913 40 1 0 -5.984014 -1.469523 0.929103 41 1 0 -5.197468 -0.269604 -3.123641 42 1 0 -3.552795 2.246311 2.319170 43 1 0 3.084785 -1.344078 3.196594 44 1 0 -2.712564 4.514148 -1.073357 45 1 0 5.075959 -0.779044 2.323673 46 1 0 3.135651 -0.260170 -1.475021 47 1 0 7.215951 -0.105095 1.334882 48 1 0 5.296516 0.420119 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596241 4.267138 6.292363 0.000000 5 N 5.057340 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122573 4.813822 7 N 5.913846 4.733420 6.521567 2.773213 1.349556 8 N 7.137536 4.961747 6.344010 4.780266 2.187893 9 N 9.346055 12.853719 15.787831 9.553864 11.120264 10 C 3.849581 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655260 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417588 2.906504 14 C 3.917916 4.080700 6.375418 2.818336 5.020775 15 C 1.747011 4.142336 7.832169 3.016273 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656420 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939228 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124981 5.859986 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128192 5.189113 6.620353 25 C 7.055348 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709033 12.423471 6.536554 7.700313 27 C 4.972832 8.081383 11.081641 4.940886 6.763940 28 C 6.072931 9.988304 13.529916 7.465472 8.732905 29 C 6.289789 9.444131 12.303420 6.110193 7.916094 30 C 6.761423 10.323619 13.480230 7.286154 8.833724 31 C 8.185746 11.715074 14.740668 8.513455 10.075985 32 H 2.767334 2.329975 6.071565 3.302964 4.099143 33 H 3.258803 3.891393 7.434639 2.590949 2.072422 34 H 3.393690 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941126 6.928976 2.531785 5.190697 36 H 4.786439 3.888628 5.438772 3.106241 5.164700 37 H 3.829620 4.586560 7.060127 3.847235 5.932807 38 H 5.193118 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844870 3.433861 6.098012 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169401 6.683895 44 H 7.989789 6.364059 7.067369 4.607798 3.129209 45 H 4.428954 8.668088 12.652725 7.015652 7.900108 46 H 4.904739 7.477751 10.168586 4.045319 6.161239 47 H 6.771441 10.836562 14.517395 8.493555 9.611153 48 H 7.113938 9.933189 12.431482 6.284720 8.260888 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965264 2.252688 0.000000 9 N 7.608568 10.732284 12.732927 0.000000 10 C 3.230975 2.969157 4.488047 10.390808 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587269 2.425707 3.605244 10.452160 1.545800 13 C 4.669462 3.409325 4.386219 11.829857 1.533406 14 C 3.018711 5.376503 7.009928 10.085433 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519583 4.296007 4.660025 12.929089 2.574573 17 C 5.495424 3.688845 4.700521 12.221408 2.546873 18 C 1.376535 5.988154 7.756272 6.861725 4.435827 19 C 6.849033 5.215009 5.202815 14.224121 3.864199 20 C 6.830135 4.713757 5.236725 13.573297 3.841973 21 C 6.059407 2.196954 1.323584 12.314913 3.594867 22 C 2.313965 6.459864 7.932410 7.769708 4.804975 23 C 7.391194 5.364035 5.450374 14.493993 4.329291 24 C 2.453225 6.715035 8.616105 5.392294 5.549637 25 C 6.403235 1.322767 1.352568 11.778971 4.116809 26 C 3.743573 7.843603 9.629116 4.830630 6.819560 27 C 2.828296 6.592995 8.676310 4.831228 5.636779 28 C 4.877500 8.717819 10.571922 3.509220 7.924418 29 C 4.213395 7.606924 9.708281 3.509466 6.928192 30 C 5.069972 8.615929 10.612570 2.590977 7.976350 31 C 6.464264 9.754291 11.758129 1.162663 9.295593 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973344 2.730971 4.162088 9.480818 2.159808 34 H 4.067905 3.300848 3.916562 11.132207 2.193589 35 H 2.788838 5.287386 7.161664 9.302571 2.828823 36 H 4.057101 5.499155 6.959191 11.051062 2.764484 37 H 3.250458 6.381107 7.969306 10.119615 3.498866 38 H 3.788912 1.921114 4.050898 9.739330 1.932030 39 H 5.268638 3.537999 4.939617 11.520412 2.709143 40 H 7.581021 6.051583 5.757982 15.063246 4.726869 41 H 7.571759 5.289483 5.822747 13.982250 4.712028 42 H 6.410499 3.226026 2.152651 12.919184 4.004113 43 H 3.358015 7.318729 8.674582 7.741256 5.824139 44 H 7.105969 2.102384 2.149524 11.944710 4.950609 45 H 4.108460 8.207489 9.828099 5.631447 7.095209 46 H 2.446426 5.910019 8.071805 5.650440 4.878532 47 H 5.844301 9.637750 11.410730 3.492092 8.893822 48 H 4.842047 7.791455 9.956046 3.492745 7.269646 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571905 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938462 5.579227 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680395 8.326424 6.619288 4.728364 27 C 5.218688 5.878914 7.078313 5.346738 4.120639 28 C 7.360435 7.819835 9.434184 7.689400 5.975594 29 C 6.581060 7.144653 8.348169 6.620513 5.505771 30 C 7.542274 8.027872 9.448889 7.694527 6.305336 31 C 8.916431 9.353236 10.749409 8.998849 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084899 3.426300 5.607373 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449409 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821948 8.582127 6.943242 4.859594 46 H 4.565196 5.319180 6.248892 4.562738 3.713251 47 H 8.300201 8.702541 10.410471 8.673897 6.872183 48 H 7.043917 7.602969 8.609002 6.935626 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826505 4.501794 4.967787 22 C 6.654402 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797222 1.469654 9.267081 9.165124 25 C 4.877420 4.314685 7.252679 5.542758 5.040443 26 C 9.117273 9.143840 2.509713 10.483645 10.510479 27 C 8.133877 7.595245 2.481094 9.431002 8.962484 28 C 10.316537 10.141571 3.778457 11.674536 11.520302 29 C 9.454923 8.764040 3.760549 10.735077 10.120863 30 C 10.473373 9.976695 4.270777 11.794210 11.348874 31 C 11.819969 11.195623 5.699072 13.126103 12.557727 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628891 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548038 3.839396 4.089587 5.566266 4.988457 36 H 3.346994 3.002520 5.342229 4.128562 3.842476 37 H 4.527349 4.630582 4.294439 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781619 7.099766 4.361681 5.342922 43 H 7.572968 8.328513 2.219775 8.915371 9.581942 44 H 5.763276 4.862503 7.957089 6.323615 5.493069 45 H 9.229248 9.525602 2.744174 10.600410 10.868397 46 H 7.384647 6.650080 2.668756 8.634108 8.002308 47 H 11.240553 11.164884 4.653918 12.608463 12.543404 48 H 9.804363 8.857221 4.628125 11.028207 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829453 2.537077 9.800742 0.000000 25 C 2.089262 7.654316 5.589872 7.957164 0.000000 26 C 8.832758 3.023224 11.093418 1.402929 9.031011 27 C 8.047367 3.775618 9.772207 1.402359 7.829101 28 C 9.883694 4.406632 12.200186 2.424391 9.869758 29 C 9.185786 4.956929 11.006872 2.425270 8.778218 30 C 10.048571 5.215271 12.166161 2.801318 9.758595 31 C 11.280633 6.619936 13.437487 4.229632 10.842360 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814182 6.125397 4.662875 3.870505 34 H 2.644239 4.596452 5.107484 6.057191 4.134350 35 H 6.395064 4.866623 5.723295 4.890091 6.515650 36 H 6.130176 5.780576 4.312123 6.390240 6.560754 37 H 6.992285 4.638620 5.929275 5.349261 7.579683 38 H 3.676279 5.656412 5.115815 5.627091 3.138941 39 H 4.673790 7.271880 3.372226 7.419980 4.258829 40 H 5.013293 8.508954 2.162165 9.982548 6.291768 41 H 5.752785 9.428330 2.144642 9.837122 5.505501 42 H 1.081205 6.933259 5.137605 8.217381 3.149046 43 H 7.602572 1.080620 9.816387 2.947119 8.460712 44 H 3.135031 8.473579 6.176470 8.521358 1.081467 45 H 8.944276 2.725135 11.329611 2.165027 9.367671 46 H 7.483542 4.041561 8.876600 2.146432 7.166131 47 H 10.711964 5.065679 13.185172 3.407462 10.756188 48 H 9.546077 5.899337 11.167651 3.408630 8.920533 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702560 5.025433 6.817152 6.259780 7.062584 34 H 7.053612 6.555556 8.283025 7.862039 8.645603 35 H 6.244835 4.653622 7.180617 5.842789 7.012830 36 H 7.699458 6.337522 8.754501 7.578665 8.706210 37 H 6.537407 5.502632 7.626088 6.756064 7.725661 38 H 6.922974 5.327165 7.787106 6.403073 7.564531 39 H 8.795962 7.039755 9.685867 8.116177 9.387706 40 H 11.140768 10.253872 12.380372 11.585392 12.589254 41 H 11.208761 9.502723 12.145385 10.583311 11.865246 42 H 9.154030 8.592010 10.284697 9.786168 10.577722 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592872 8.246414 10.320230 9.076128 10.086515 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382902 3.255850 0.000000 34 H 10.009825 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262311 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522288 1.776201 37 H 9.031917 2.474114 4.856188 4.871233 1.774238 38 H 8.735361 4.031689 2.595585 3.460929 3.485531 39 H 10.537993 4.316350 4.524812 4.583189 3.536931 40 H 13.947813 4.492464 6.144168 4.647942 6.436522 41 H 13.011058 5.802908 6.595920 6.117684 5.550423 42 H 11.855642 4.892667 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653872 5.377224 5.923067 44 H 11.074495 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856609 7.034449 6.728139 46 H 4.595268 5.568566 4.592373 6.086639 3.763712 47 H 2.674670 8.952494 7.678822 9.101140 8.210643 48 H 2.674656 8.044178 6.784494 8.412387 6.042102 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931364 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344433 4.653014 43 H 6.815865 5.598935 6.651007 8.332534 9.348817 44 H 7.244217 8.325857 3.662487 4.640544 7.107499 45 H 8.026964 6.782045 7.417683 9.289817 11.168912 46 H 5.484483 4.851502 4.468801 6.039689 9.508451 47 H 9.750035 8.557653 8.798338 10.735795 13.276498 48 H 7.809865 7.144107 6.524194 8.104405 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473565 7.597252 0.000000 44 H 5.767381 4.166331 9.282271 0.000000 45 H 11.639418 9.143752 2.246337 10.010934 0.000000 46 H 8.494639 8.087870 4.795981 7.560229 4.296988 47 H 13.190848 11.066338 4.697614 11.212156 2.451832 48 H 10.536131 10.232524 6.345081 9.104563 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970640607 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000478 -0.000002926 -0.000001901 2 9 0.000000321 -0.000002220 -0.000000758 3 9 -0.000000120 0.000001163 -0.000000186 4 8 -0.000000179 0.000001377 0.000000562 5 7 0.000000083 -0.000001054 0.000002518 6 7 0.000000112 -0.000000173 -0.000001295 7 7 -0.000000310 0.000000299 0.000003571 8 7 -0.000000213 -0.000000995 0.000004731 9 7 -0.000000282 0.000002477 -0.000000040 10 6 -0.000000017 0.000000111 0.000000044 11 6 0.000000182 -0.000000416 -0.000001510 12 6 0.000000049 -0.000001275 0.000001239 13 6 -0.000000005 0.000000300 0.000000048 14 6 0.000000032 0.000001016 -0.000002643 15 6 0.000000163 -0.000000966 -0.000001525 16 6 0.000000139 -0.000000823 -0.000000296 17 6 -0.000000291 0.000001767 0.000000242 18 6 0.000000244 -0.000001075 -0.000001356 19 6 0.000000086 -0.000000567 -0.000000446 20 6 -0.000000236 0.000002079 0.000000262 21 6 0.000000005 -0.000001832 0.000003610 22 6 0.000000392 -0.000002498 -0.000001744 23 6 -0.000000109 0.000000898 -0.000000163 24 6 0.000000076 -0.000000322 -0.000001056 25 6 -0.000000229 0.000000068 0.000004783 26 6 0.000000183 -0.000001150 -0.000001159 27 6 -0.000000119 0.000001237 -0.000000647 28 6 0.000000133 -0.000000453 -0.000000811 29 6 -0.000000296 0.000001985 -0.000000519 30 6 -0.000000164 0.000001112 -0.000000490 31 6 -0.000000107 0.000001894 -0.000000282 32 1 0.000000256 -0.000001269 -0.000001990 33 1 0.000000086 -0.000001413 0.000001333 34 1 0.000000235 -0.000002380 0.000000811 35 1 -0.000000097 0.000001914 -0.000002260 36 1 -0.000000021 0.000001433 -0.000002690 37 1 0.000000136 0.000000674 -0.000003793 38 1 -0.000000269 0.000001371 0.000001700 39 1 -0.000000358 0.000002669 0.000000613 40 1 0.000000210 -0.000001479 -0.000000752 41 1 -0.000000404 0.000003193 0.000000510 42 1 0.000000147 -0.000002935 0.000003206 43 1 0.000000501 -0.000003470 -0.000001840 44 1 -0.000000452 0.000001010 0.000005638 45 1 0.000000375 -0.000002341 -0.000001507 46 1 -0.000000176 0.000001887 -0.000000627 47 1 0.000000197 -0.000001077 -0.000000995 48 1 -0.000000364 0.000003180 -0.000000140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001525 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 0.000000031 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 22 23 24 25 26 27 28 29 30 31 32 33 34 87 DE= 8.64D-12 DEPred=-3.61D-11 R=-2.39D-01 Trust test=-2.39D-01 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 ITU= 1 1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.00185 0.00277 0.00305 0.00478 Eigenvalues --- 0.00548 0.00990 0.01228 0.01500 0.01514 Eigenvalues --- 0.01812 0.01920 0.01960 0.02063 0.02083 Eigenvalues --- 0.02120 0.02138 0.02162 0.02174 0.02186 Eigenvalues --- 0.02205 0.02215 0.02219 0.02239 0.02252 Eigenvalues --- 0.02268 0.02277 0.02292 0.02324 0.02472 Eigenvalues --- 0.02520 0.02780 0.02947 0.03920 0.04691 Eigenvalues --- 0.04879 0.04954 0.05514 0.05611 0.05614 Eigenvalues --- 0.05669 0.05891 0.06463 0.06767 0.07102 Eigenvalues --- 0.07479 0.08224 0.08993 0.09429 0.12358 Eigenvalues --- 0.13822 0.14706 0.15064 0.15516 0.15976 Eigenvalues --- 0.15993 0.16000 0.16006 0.16012 0.16035 Eigenvalues --- 0.16062 0.16103 0.16228 0.16806 0.16976 Eigenvalues --- 0.17816 0.18602 0.20328 0.21533 0.21982 Eigenvalues --- 0.22642 0.22802 0.23338 0.23870 0.24030 Eigenvalues --- 0.24230 0.24486 0.24860 0.24956 0.24978 Eigenvalues --- 0.25136 0.25834 0.26036 0.26654 0.27380 Eigenvalues --- 0.28558 0.29337 0.29729 0.30662 0.31366 Eigenvalues --- 0.32019 0.32974 0.34094 0.34455 0.34481 Eigenvalues --- 0.34545 0.34575 0.34800 0.35165 0.35347 Eigenvalues --- 0.35414 0.35431 0.35483 0.35528 0.35585 Eigenvalues --- 0.35631 0.35830 0.35969 0.36093 0.36573 Eigenvalues --- 0.36845 0.41358 0.42017 0.42536 0.42944 Eigenvalues --- 0.43151 0.43979 0.45358 0.45858 0.46267 Eigenvalues --- 0.46589 0.47176 0.47400 0.47676 0.47948 Eigenvalues --- 0.48836 0.49415 0.50085 0.50502 0.52157 Eigenvalues --- 0.53279 0.54411 0.56730 0.57242 0.61553 Eigenvalues --- 0.63407 0.66373 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-1.41070309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66000 0.34000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 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-3.06528 D43 1.13340 0.00000 -0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 -0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 0.00000 0.00000 -0.00000 -0.00000 0.04995 D50 1.12695 0.00000 0.00000 -0.00000 -0.00000 1.12695 D51 -2.01067 0.00000 0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15951 -0.00000 0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 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0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11893 0.00000 0.00001 0.00001 0.00002 -3.11890 D90 0.02291 0.00000 0.00001 0.00001 0.00002 0.02293 D91 0.02152 0.00000 0.00002 0.00001 0.00002 0.02154 D92 -3.11983 0.00000 0.00002 0.00001 0.00002 -3.11981 D93 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 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3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.191871D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701383 2.561197 2 9 0 -3.564268 -1.136292 1.728147 3 9 0 -6.998726 -1.092925 -1.443933 4 8 0 -0.864809 0.296749 -1.249734 5 7 0 -2.135887 2.031928 0.742675 6 7 0 1.551021 -1.019911 0.226960 7 7 0 -1.833853 2.740141 -0.365707 8 7 0 -3.515682 3.729793 0.759745 9 7 0 8.659663 0.910945 -1.678109 10 6 0 -1.554961 -0.206880 -0.135089 11 6 0 -0.884065 -1.560074 0.255049 12 6 0 -1.434254 0.798759 1.032652 13 6 0 -3.029954 -0.450572 -0.476176 14 6 0 -0.801542 -2.504392 -0.945373 15 6 0 0.479742 -1.381702 0.865181 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507829 -0.232056 -1.769786 18 6 0 2.650981 -0.965554 1.052782 19 6 0 -5.296979 -1.122468 0.166614 20 6 0 -4.838920 -0.442357 -2.115219 21 6 0 -3.140137 2.632430 1.397422 22 6 0 2.402170 -1.304282 2.359826 23 6 0 -5.712413 -0.884554 -1.134641 24 6 0 3.947836 -0.566670 0.488033 25 6 0 -2.691170 3.746059 -0.312336 26 6 0 5.110771 -0.517924 1.271243 27 6 0 4.033804 -0.223779 -0.869039 28 6 0 6.322882 -0.138960 0.720178 29 6 0 5.241057 0.156703 -1.431927 30 6 0 6.395025 0.201314 -0.638397 31 6 0 7.643421 0.592528 -1.211583 32 1 0 -1.525322 -2.012129 1.017948 33 1 0 -0.377107 1.029837 1.187016 34 1 0 -1.850467 0.392201 1.954315 35 1 0 -0.146617 -2.086724 -1.711476 36 1 0 -1.792531 -2.664965 -1.377567 37 1 0 -0.401294 -3.472337 -0.632989 38 1 0 -1.066613 1.250607 -1.305553 39 1 0 -2.801697 0.105732 -2.519911 40 1 0 -5.984014 -1.469536 0.929091 41 1 0 -5.197459 -0.269604 -3.123647 42 1 0 -3.552818 2.246304 2.319163 43 1 0 3.084786 -1.344052 3.196600 44 1 0 -2.712571 4.514150 -1.073354 45 1 0 5.075971 -0.779075 2.323663 46 1 0 3.135645 -0.260142 -1.475014 47 1 0 7.215963 -0.105134 1.334867 48 1 0 5.296511 0.420138 -2.482833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596235 4.267137 6.292364 0.000000 5 N 5.057333 3.612346 6.180061 2.931923 0.000000 6 N 2.560017 5.332287 8.711795 3.122572 4.813831 7 N 5.913836 4.733423 6.521570 2.773213 1.349556 8 N 7.137530 4.961749 6.344005 4.780264 2.187893 9 N 9.346056 12.853725 15.787827 9.553864 11.120283 10 C 3.849578 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917920 4.080694 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968282 4.388140 5.656427 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939224 3.806906 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124975 5.859985 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128191 5.189111 6.620365 25 C 7.055339 5.363136 6.576573 4.013981 2.087973 26 C 4.698443 8.709043 12.423474 6.536556 7.700336 27 C 4.972832 8.081384 11.081635 4.940880 6.763943 28 C 6.072931 9.988314 13.529917 7.465474 8.732928 29 C 6.289789 9.444133 12.303414 6.110189 7.916101 30 C 6.761423 10.323625 13.480227 7.286154 8.833740 31 C 8.185746 11.715081 14.740665 8.513455 10.076004 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258792 3.891393 7.434638 2.590950 2.072422 34 H 3.393687 2.307500 6.344939 3.353590 2.058698 35 H 4.382839 4.941120 6.928968 2.531788 5.190697 36 H 4.786442 3.888618 5.438766 3.106246 5.164700 37 H 3.829626 4.586554 7.060123 3.847237 5.932807 38 H 5.193109 4.597706 6.379753 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324086 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844868 3.433859 6.098002 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169394 6.683892 44 H 7.989779 6.364063 7.067372 4.607798 3.129209 45 H 4.428955 8.668101 12.652730 7.015656 7.900136 46 H 4.904739 7.477748 10.168577 4.045307 6.161232 47 H 6.771441 10.836574 14.517398 8.493560 9.611182 48 H 7.113938 9.933188 12.431472 6.284713 8.260890 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965273 2.252688 0.000000 9 N 7.608567 10.732299 12.732953 0.000000 10 C 3.230978 2.969158 4.488046 10.390813 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587279 2.425707 3.605244 10.452176 1.545800 13 C 4.669462 3.409328 4.386216 11.829858 1.533406 14 C 3.018708 5.376505 7.009926 10.085427 2.550052 15 C 1.298405 4.884403 6.488599 8.867675 2.553578 16 C 5.519584 4.296011 4.660024 12.929092 2.574573 17 C 5.495423 3.688846 4.700514 12.221405 2.546873 18 C 1.376535 5.988156 7.756281 6.861725 4.435828 19 C 6.849034 5.215013 5.202813 14.224122 3.864198 20 C 6.830133 4.713759 5.236718 13.573292 3.841973 21 C 6.059417 2.196954 1.323584 12.314938 3.594865 22 C 2.313965 6.459858 7.932411 7.769709 4.804973 23 C 7.391194 5.364038 5.450369 14.493990 4.329291 24 C 2.453224 6.715042 8.616120 5.392294 5.549639 25 C 6.403241 1.322767 1.352569 11.778991 4.116809 26 C 3.743573 7.843621 9.629145 4.830630 6.819567 27 C 2.828296 6.592993 8.676314 4.831228 5.636778 28 C 4.877500 8.717838 10.571952 3.509220 7.924425 29 C 4.213395 7.606926 9.708289 3.509467 6.928192 30 C 5.069972 8.615941 10.612592 2.590977 7.976354 31 C 6.464264 9.754305 11.758153 1.162663 9.295597 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973357 2.730970 4.162089 9.480838 2.159808 34 H 4.067916 3.300848 3.916562 11.132225 2.193589 35 H 2.788835 5.287389 7.161662 9.302565 2.828823 36 H 4.057098 5.499158 6.959187 11.051055 2.764485 37 H 3.250452 6.381109 7.969304 10.119604 3.498866 38 H 3.788913 1.921114 4.050896 9.739334 1.932030 39 H 5.268636 3.537998 4.939609 11.520407 2.709143 40 H 7.581022 6.051588 5.757982 15.063248 4.726869 41 H 7.571757 5.289484 5.822738 13.982243 4.712028 42 H 6.410510 3.226026 2.152651 12.919213 4.004110 43 H 3.358015 7.318721 8.674581 7.741256 5.824136 44 H 7.105974 2.102384 2.149524 11.944728 4.950609 45 H 4.108460 8.207512 9.828135 5.631447 7.095218 46 H 2.446426 5.910006 8.071796 5.650440 4.878526 47 H 5.844301 9.637775 11.410769 3.492092 8.893831 48 H 4.842047 7.791452 9.956047 3.492745 7.269643 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449984 5.905586 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526042 24 C 4.938461 5.579238 7.045050 5.325975 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680414 8.326429 6.619281 4.728364 27 C 5.218688 5.878918 7.078309 5.346737 4.120639 28 C 7.360435 7.819855 9.434189 7.689392 5.975594 29 C 6.581059 7.144660 8.348166 6.620511 5.505771 30 C 7.542274 8.027887 9.448890 7.694521 6.305336 31 C 8.916430 9.353251 10.749410 8.998843 7.715492 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919241 6.387161 5.615874 43 H 4.944812 5.449407 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821972 8.582135 6.943232 4.859594 46 H 4.565196 5.319177 6.248884 4.562742 3.713250 47 H 8.300200 8.702564 10.410477 8.673887 6.872184 48 H 7.043916 7.602973 8.608997 6.935626 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826516 4.501790 4.967779 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797221 1.469654 9.267083 9.165122 25 C 4.877422 4.314683 7.252684 5.542761 5.040441 26 C 9.117280 9.143842 2.509713 10.483651 10.510480 27 C 8.133876 7.595239 2.481094 9.430999 8.962477 28 C 10.316544 10.141572 3.778457 11.674541 11.520302 29 C 9.454922 8.764034 3.760549 10.735074 10.120855 30 C 10.473376 9.976692 4.270777 11.794211 11.348870 31 C 11.819972 11.195620 5.699072 13.126104 12.557722 32 H 2.736681 3.856223 4.305583 3.967576 4.822951 33 H 4.135616 4.487368 3.628901 5.466149 5.742813 34 H 2.891524 4.123769 4.787410 4.167559 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988452 36 H 3.346986 3.002521 5.342227 4.128553 3.842474 37 H 4.527344 4.630582 4.294435 5.488988 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781610 7.099780 4.361673 5.342912 43 H 7.572971 8.328511 2.219775 8.915375 9.581942 44 H 5.763279 4.862501 7.957091 6.323619 5.493069 45 H 9.229258 9.525607 2.744174 10.600419 10.868401 46 H 7.384641 6.650070 2.668756 8.634101 8.002297 47 H 11.240562 11.164887 4.653918 12.608470 12.543406 48 H 9.804359 8.857211 4.628125 11.028202 10.178703 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829469 2.537077 9.800741 0.000000 25 C 2.089262 7.654312 5.589873 7.957174 0.000000 26 C 8.832787 3.023225 11.093421 1.402930 9.031033 27 C 8.047373 3.775618 9.772202 1.402359 7.829100 28 C 9.883724 4.406632 12.200188 2.424391 9.869782 29 C 9.185797 4.956929 11.006866 2.425270 8.778222 30 C 10.048593 5.215271 12.166159 2.801318 9.758611 31 C 11.280658 6.619936 13.437485 4.229632 10.842379 32 H 4.931891 4.210329 4.841156 5.685562 6.023751 33 H 3.201080 3.814180 6.125396 4.662889 3.870505 34 H 2.644239 4.596457 5.107483 6.057205 4.134350 35 H 6.395062 4.866624 5.723289 4.890087 6.515650 36 H 6.130171 5.780577 4.312117 6.390236 6.560755 37 H 6.992283 4.638622 5.929272 5.349254 7.579683 38 H 3.676277 5.656405 5.115817 5.627090 3.138940 39 H 4.673783 7.271877 3.372226 7.419976 4.258824 40 H 5.013291 8.508959 2.162165 9.982551 6.291771 41 H 5.752777 9.428329 2.144642 9.837118 5.505498 42 H 1.081205 6.933267 5.137596 8.217400 3.149046 43 H 7.602573 1.080620 9.816389 2.947119 8.460705 44 H 3.135031 8.473573 6.176473 8.521365 1.081467 45 H 8.944312 2.725136 11.329617 2.165027 9.367700 46 H 7.483536 4.041560 8.876591 2.146432 7.166118 47 H 10.712002 5.065679 13.185177 3.407463 10.756219 48 H 9.546080 5.899337 11.167643 3.408631 8.920530 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137003 8.074140 7.515957 8.388963 33 H 5.702583 5.025441 6.817175 6.259791 7.062603 34 H 7.053634 6.555564 8.283047 7.862049 8.645620 35 H 6.244828 4.653621 7.180609 5.842786 7.012824 36 H 7.699451 6.337521 8.754494 7.578663 8.706205 37 H 6.537393 5.502631 7.626074 6.756061 7.725652 38 H 6.922980 5.327159 7.787113 6.403070 7.564533 39 H 8.795962 7.039747 9.685866 8.116169 9.387702 40 H 11.140775 10.253871 12.380378 11.585390 12.589256 41 H 11.208761 9.502714 12.145383 10.583301 11.865240 42 H 9.154062 8.592019 10.284731 9.786181 10.577747 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592892 8.246411 10.320252 9.076129 10.086528 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382922 3.255847 0.000000 34 H 10.009843 2.600636 1.779359 0.000000 35 H 8.253059 3.058782 4.262316 4.741962 0.000000 36 H 9.983787 2.497216 4.715090 4.522285 1.776201 37 H 9.031906 2.474115 4.856190 4.871233 1.774238 38 H 8.735365 4.031689 2.595584 3.460929 3.485533 39 H 10.537988 4.316354 4.524811 4.583187 3.536931 40 H 13.947816 4.492464 6.144168 4.647941 6.436514 41 H 13.011051 5.802912 6.595920 6.117683 5.550419 42 H 11.855670 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142563 4.653867 5.377227 5.923069 44 H 11.074511 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856636 7.034476 6.728130 46 H 4.595268 5.568566 4.592371 6.086638 3.763716 47 H 2.674670 8.952493 7.678850 9.101166 8.210634 48 H 2.674656 8.044177 6.784501 8.412393 6.042101 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162299 4.703721 2.407472 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762394 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653008 43 H 6.815867 5.598938 6.650997 8.332530 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107504 45 H 8.026955 6.782027 7.417692 9.289820 11.168923 46 H 5.484486 4.851509 4.468787 6.039678 9.508445 47 H 9.750026 8.557635 8.798348 10.735795 13.276507 48 H 7.809865 7.144107 6.524187 8.104394 11.935758 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473564 7.597259 0.000000 44 H 5.767380 4.166331 9.282262 0.000000 45 H 11.639421 9.143792 2.246338 10.010961 0.000000 46 H 8.494627 8.087867 4.795980 7.560213 4.296988 47 H 13.190847 11.066379 4.697616 11.212185 2.451832 48 H 10.536118 10.232530 6.345081 9.104557 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969711839 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2415 759. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000450 -0.000002899 -0.000001924 2 9 0.000000298 -0.000002242 -0.000000677 3 9 -0.000000114 0.000001161 -0.000000188 4 8 -0.000000200 0.000001348 0.000000550 5 7 -0.000000077 -0.000000969 0.000002778 6 7 0.000000136 -0.000000175 -0.000001248 7 7 -0.000000208 0.000000273 0.000003390 8 7 -0.000000116 -0.000001186 0.000004887 9 7 -0.000000266 0.000002484 -0.000000037 10 6 0.000000003 -0.000000004 0.000000088 11 6 0.000000102 -0.000000359 -0.000001580 12 6 0.000000088 -0.000001312 0.000001224 13 6 -0.000000018 0.000000343 -0.000000005 14 6 0.000000034 0.000000999 -0.000002634 15 6 0.000000236 -0.000000969 -0.000001533 16 6 0.000000077 -0.000000818 -0.000000386 17 6 -0.000000229 0.000001755 0.000000307 18 6 0.000000163 -0.000001023 -0.000001364 19 6 0.000000089 -0.000000559 -0.000000467 20 6 -0.000000280 0.000002063 0.000000270 21 6 -0.000000024 -0.000001808 0.000003560 22 6 0.000000416 -0.000002578 -0.000001720 23 6 -0.000000082 0.000000906 -0.000000124 24 6 0.000000103 -0.000000319 -0.000001072 25 6 -0.000000293 0.000000177 0.000004734 26 6 0.000000204 -0.000001131 -0.000001187 27 6 -0.000000084 0.000001242 -0.000000715 28 6 0.000000113 -0.000000404 -0.000000972 29 6 -0.000000145 0.000001957 -0.000000383 30 6 -0.000000074 0.000001152 -0.000000563 31 6 -0.000000346 0.000001820 -0.000000192 32 1 0.000000258 -0.000001293 -0.000001976 33 1 0.000000092 -0.000001386 0.000001331 34 1 0.000000235 -0.000002373 0.000000818 35 1 -0.000000094 0.000001927 -0.000002252 36 1 -0.000000016 0.000001431 -0.000002691 37 1 0.000000142 0.000000677 -0.000003798 38 1 -0.000000269 0.000001405 0.000001664 39 1 -0.000000348 0.000002665 0.000000602 40 1 0.000000224 -0.000001475 -0.000000759 41 1 -0.000000405 0.000003197 0.000000508 42 1 0.000000173 -0.000002893 0.000003134 43 1 0.000000517 -0.000003465 -0.000001845 44 1 -0.000000447 0.000001020 0.000005621 45 1 0.000000367 -0.000002328 -0.000001456 46 1 -0.000000185 0.000001865 -0.000000608 47 1 0.000000173 -0.000001059 -0.000000988 48 1 -0.000000373 0.000003159 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000018 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 88 DE= 2.73D-11 DEPred=-4.19D-12 R=-6.51D+00 Trust test=-6.51D+00 RLast= 4.94D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00183 0.00288 0.00306 0.00484 Eigenvalues --- 0.00566 0.00995 0.01238 0.01499 0.01519 Eigenvalues --- 0.01813 0.01940 0.01962 0.02063 0.02082 Eigenvalues --- 0.02119 0.02138 0.02163 0.02174 0.02186 Eigenvalues --- 0.02209 0.02215 0.02220 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02292 0.02327 0.02472 Eigenvalues --- 0.02520 0.02788 0.02950 0.03918 0.04634 Eigenvalues --- 0.04902 0.04967 0.05550 0.05611 0.05667 Eigenvalues --- 0.05756 0.05889 0.06470 0.06772 0.07110 Eigenvalues --- 0.07483 0.08219 0.08998 0.09425 0.12395 Eigenvalues --- 0.13782 0.14696 0.15052 0.15504 0.15977 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16036 Eigenvalues --- 0.16065 0.16104 0.16226 0.16800 0.16979 Eigenvalues --- 0.17855 0.18682 0.20338 0.21530 0.21978 Eigenvalues --- 0.22655 0.22811 0.23325 0.23874 0.24064 Eigenvalues --- 0.24212 0.24484 0.24874 0.24959 0.24978 Eigenvalues --- 0.25149 0.25842 0.26056 0.26648 0.27419 Eigenvalues --- 0.28568 0.29342 0.29895 0.30677 0.31470 Eigenvalues --- 0.31995 0.32963 0.34090 0.34454 0.34483 Eigenvalues --- 0.34545 0.34574 0.34799 0.35202 0.35390 Eigenvalues --- 0.35415 0.35432 0.35484 0.35526 0.35589 Eigenvalues --- 0.35643 0.35841 0.35960 0.36109 0.36532 Eigenvalues --- 0.36859 0.41312 0.41996 0.42569 0.42948 Eigenvalues --- 0.43134 0.43977 0.45429 0.45873 0.46337 Eigenvalues --- 0.46558 0.47177 0.47439 0.47680 0.47956 Eigenvalues --- 0.48852 0.49479 0.49973 0.50532 0.52285 Eigenvalues --- 0.53302 0.54373 0.56692 0.57264 0.61522 Eigenvalues --- 0.63379 0.66304 1.26840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-4.10676852D-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: 0.79811 0.20189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001305 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 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3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000013 0.000004 NO Predicted change in Energy=-1.316590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701408 2.561190 2 9 0 -3.564265 -1.136282 1.728152 3 9 0 -6.998732 -1.092915 -1.443917 4 8 0 -0.864811 0.296739 -1.249744 5 7 0 -2.135874 2.031927 0.742666 6 7 0 1.551018 -1.019915 0.226959 7 7 0 -1.833845 2.740135 -0.365720 8 7 0 -3.515661 3.729799 0.759740 9 7 0 8.659655 0.910976 -1.678094 10 6 0 -1.554960 -0.206885 -0.135094 11 6 0 -0.884068 -1.560081 0.255045 12 6 0 -1.434245 0.798756 1.032644 13 6 0 -3.029956 -0.450574 -0.476176 14 6 0 -0.801547 -2.504400 -0.945376 15 6 0 0.479740 -1.381712 0.865177 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507834 -0.232061 -1.769784 18 6 0 2.650979 -0.965563 1.052781 19 6 0 -5.296981 -1.122458 0.166625 20 6 0 -4.838927 -0.442359 -2.115213 21 6 0 -3.140117 2.632436 1.397419 22 6 0 2.402168 -1.304303 2.359821 23 6 0 -5.712418 -0.884548 -1.134630 24 6 0 3.947832 -0.566671 0.488035 25 6 0 -2.691157 3.746057 -0.312346 26 6 0 5.110766 -0.517923 1.271247 27 6 0 4.033801 -0.223774 -0.869036 28 6 0 6.322876 -0.138951 0.720184 29 6 0 5.241053 0.156716 -1.431920 30 6 0 6.395020 0.201329 -0.638388 31 6 0 7.643414 0.592552 -1.211571 32 1 0 -1.525326 -2.012133 1.017944 33 1 0 -0.377096 1.029831 1.187002 34 1 0 -1.850455 0.392203 1.954310 35 1 0 -0.146620 -2.086734 -1.711480 36 1 0 -1.792536 -2.664970 -1.377571 37 1 0 -0.401302 -3.472346 -0.632992 38 1 0 -1.066614 1.250597 -1.305565 39 1 0 -2.801703 0.105721 -2.519914 40 1 0 -5.984014 -1.469519 0.929105 41 1 0 -5.197468 -0.269609 -3.123641 42 1 0 -3.552792 2.246316 2.319165 43 1 0 3.084785 -1.344080 3.196595 44 1 0 -2.712560 4.514145 -1.073367 45 1 0 5.075966 -0.779077 2.323666 46 1 0 3.135642 -0.260140 -1.475012 47 1 0 7.215956 -0.105122 1.334875 48 1 0 5.296506 0.420155 -2.482826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057344 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711796 3.122572 4.813820 7 N 5.913849 4.733420 6.521567 2.773213 1.349556 8 N 7.137540 4.961747 6.344010 4.780266 2.187893 9 N 9.346055 12.853716 15.787828 9.553859 11.120255 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655264 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917915 4.080700 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968282 4.388143 5.656419 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939232 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124983 5.859988 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635047 11.128191 5.189112 6.620350 25 C 7.055351 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709035 12.423473 6.536557 7.700320 27 C 4.972832 8.081378 11.081638 4.940878 6.763924 28 C 6.072931 9.988305 13.529916 7.465473 8.732908 29 C 6.289789 9.444126 12.303417 6.110185 7.916078 30 C 6.761423 10.323617 13.480228 7.286151 8.833717 31 C 8.185746 11.715072 14.740666 8.513451 10.075977 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258807 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344941 3.353590 2.058698 35 H 4.382835 4.941125 6.928976 2.531786 5.190697 36 H 4.786437 3.888628 5.438772 3.106241 5.164700 37 H 3.829617 4.586559 7.060126 3.847236 5.932807 38 H 5.193120 4.597705 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844873 3.433861 6.098012 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169402 6.683897 44 H 7.989793 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668092 12.652728 7.015659 7.900123 46 H 4.904739 7.477743 10.168581 4.045304 6.161214 47 H 6.771441 10.836564 14.517396 8.493559 9.611162 48 H 7.113938 9.933182 12.431476 6.284708 8.260865 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965262 2.252688 0.000000 9 N 7.608567 10.732273 12.732915 0.000000 10 C 3.230974 2.969157 4.488047 10.390805 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587267 2.425707 3.605244 10.452154 1.545800 13 C 4.669461 3.409325 4.386219 11.829853 1.533406 14 C 3.018713 5.376503 7.009928 10.085436 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296008 4.660025 12.929086 2.574573 17 C 5.495423 3.688846 4.700521 12.221404 2.546873 18 C 1.376535 5.988153 7.756271 6.861725 4.435826 19 C 6.849032 5.215010 5.202815 14.224118 3.864199 20 C 6.830134 4.713757 5.236725 13.573294 3.841973 21 C 6.059405 2.196954 1.323584 12.314903 3.594867 22 C 2.313965 6.459865 7.932412 7.769708 4.804976 23 C 7.391194 5.364035 5.450374 14.493990 4.329291 24 C 2.453224 6.715032 8.616102 5.392294 5.549635 25 C 6.403232 1.322767 1.352569 11.778959 4.116809 26 C 3.743573 7.843610 9.629124 4.830630 6.819563 27 C 2.828296 6.592977 8.676292 4.831228 5.636773 28 C 4.877500 8.717822 10.571926 3.509220 7.924419 29 C 4.213395 7.606906 9.708262 3.509466 6.928185 30 C 5.069972 8.615921 10.612562 2.590977 7.976347 31 C 6.464264 9.754281 11.758118 1.162663 9.295589 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973342 2.730971 4.162088 9.480811 2.159808 34 H 4.067903 3.300848 3.916562 11.132201 2.193589 35 H 2.788839 5.287387 7.161664 9.302573 2.828824 36 H 4.057102 5.499155 6.959191 11.051064 2.764484 37 H 3.250460 6.381107 7.969306 10.119620 3.498866 38 H 3.788911 1.921113 4.050897 9.739324 1.932030 39 H 5.268638 3.537999 4.939617 11.520409 2.709143 40 H 7.581020 6.051584 5.757983 15.063244 4.726869 41 H 7.571759 5.289484 5.822747 13.982247 4.712028 42 H 6.410497 3.226026 2.152651 12.919175 4.004113 43 H 3.358015 7.318731 8.674584 7.741256 5.824139 44 H 7.105966 2.102384 2.149524 11.944697 4.950608 45 H 4.108460 8.207505 9.828117 5.631447 7.095215 46 H 2.446426 5.909990 8.071776 5.650440 4.878521 47 H 5.844301 9.637760 11.410741 3.492092 8.893826 48 H 4.842047 7.791428 9.956017 3.492745 7.269636 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449975 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579224 7.045048 5.325980 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680400 8.326426 6.619286 4.728364 27 C 5.218688 5.878902 7.078307 5.346744 4.120639 28 C 7.360435 7.819837 9.434185 7.689398 5.975594 29 C 6.581059 7.144641 8.348163 6.620519 5.505771 30 C 7.542274 8.027867 9.448886 7.694529 6.305336 31 C 8.916430 9.353230 10.749406 8.998851 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084899 3.426300 5.607373 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821960 8.582132 6.943236 4.859594 46 H 4.565196 5.319161 6.248883 4.562749 3.713250 47 H 8.300200 8.702547 10.410473 8.673894 6.872184 48 H 7.043917 7.602952 8.608994 6.935634 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826504 4.501794 4.967787 22 C 6.654403 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917189 7.797222 1.469654 9.267080 9.165123 25 C 4.877420 4.314686 7.252679 5.542759 5.040444 26 C 9.117275 9.143842 2.509713 10.483646 10.510480 27 C 8.133873 7.595240 2.481094 9.430998 8.962479 28 C 10.316538 10.141571 3.778457 11.674536 11.520303 29 C 9.454918 8.764035 3.760549 10.735073 10.120858 30 C 10.473371 9.976692 4.270777 11.794208 11.348872 31 C 11.819967 11.195620 5.699072 13.126100 12.557724 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628890 5.466149 5.742813 34 H 2.891524 4.123771 4.787399 4.167560 5.117467 35 H 4.548038 3.839397 4.089587 5.566266 4.988458 36 H 3.346994 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630581 4.294439 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781619 7.099765 4.361681 5.342922 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957088 6.323615 5.493069 45 H 9.229253 9.525607 2.744174 10.600414 10.868400 46 H 7.384639 6.650072 2.668756 8.634101 8.002301 47 H 11.240556 11.164887 4.653918 12.608465 12.543406 48 H 9.804355 8.857213 4.628125 11.028201 10.178707 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039562 8.844993 0.000000 24 C 7.829450 2.537077 9.800741 0.000000 25 C 2.089262 7.654318 5.589872 7.957161 0.000000 26 C 8.832765 3.023225 11.093420 1.402930 9.031018 27 C 8.047351 3.775618 9.772203 1.402359 7.829082 28 C 9.883697 4.406632 12.200187 2.424391 9.869762 29 C 9.185769 4.956929 11.006867 2.425270 8.778198 30 C 10.048563 5.215271 12.166159 2.801318 9.758586 31 C 11.280625 6.619936 13.437484 4.229632 10.842350 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814184 6.125397 4.662872 3.870505 34 H 2.644239 4.596453 5.107484 6.057189 4.134350 35 H 6.395064 4.866622 5.723295 4.890092 6.515650 36 H 6.130176 5.780576 4.312122 6.390240 6.560754 37 H 6.992285 4.638619 5.929274 5.349263 7.579683 38 H 3.676278 5.656414 5.115815 5.627089 3.138941 39 H 4.673790 7.271881 3.372226 7.419979 4.258829 40 H 5.013293 8.508954 2.162165 9.982547 6.291768 41 H 5.752785 9.428330 2.144642 9.837121 5.505501 42 H 1.081205 6.933261 5.137605 8.217378 3.149046 43 H 7.602574 1.080620 9.816388 2.947119 8.460714 44 H 3.135031 8.473581 6.176471 8.521355 1.081467 45 H 8.944293 2.725136 11.329615 2.165027 9.367689 46 H 7.483516 4.041560 8.876594 2.146432 7.166100 47 H 10.711974 5.065679 13.185174 3.407463 10.756199 48 H 9.546052 5.899337 11.167645 3.408631 8.920503 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515957 8.388964 33 H 5.702566 5.025418 6.817154 6.259766 7.062578 34 H 7.053616 6.555546 8.283027 7.862028 8.645598 35 H 6.244833 4.653628 7.180615 5.842794 7.012832 36 H 7.699456 6.337527 8.754500 7.578670 8.706212 37 H 6.537403 5.502643 7.626086 6.756075 7.725665 38 H 6.922979 5.327153 7.787109 6.403061 7.564526 39 H 8.795964 7.039750 9.685868 8.116172 9.387704 40 H 11.140769 10.253869 12.380372 11.585388 12.589251 41 H 11.208763 9.502719 12.145385 10.583307 11.865244 42 H 9.154037 8.591995 10.284701 9.786152 10.577715 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592880 8.246394 10.320234 9.076106 10.086505 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382896 3.255850 0.000000 34 H 10.009820 2.600638 1.779359 0.000000 35 H 8.253067 3.058782 4.262311 4.741961 0.000000 36 H 9.983795 2.497216 4.715089 4.522288 1.776201 37 H 9.031922 2.474114 4.856188 4.871233 1.774238 38 H 8.735355 4.031689 2.595586 3.460929 3.485532 39 H 10.537990 4.316350 4.524812 4.583189 3.536932 40 H 13.947811 4.492463 6.144168 4.647942 6.436522 41 H 13.011056 5.802908 6.595921 6.117685 5.550423 42 H 11.855634 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653874 5.377225 5.923066 44 H 11.074483 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856623 7.034460 6.728133 46 H 4.595268 5.568567 4.592350 6.086622 3.763723 47 H 2.674670 8.952494 7.678830 9.101145 8.210639 48 H 2.674656 8.044178 6.784475 8.412373 6.042110 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162292 4.703718 2.407471 0.000000 40 H 4.931364 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344433 4.653014 43 H 6.815864 5.598933 6.651008 8.332535 9.348817 44 H 7.244217 8.325857 3.662486 4.640544 7.107500 45 H 8.026959 6.782034 7.417694 9.289822 11.168916 46 H 5.484491 4.851520 4.468780 6.039681 9.508445 47 H 9.750032 8.557647 8.798344 10.735797 13.276500 48 H 7.809872 7.144121 6.524176 8.104396 11.935757 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767382 4.166331 9.282273 0.000000 45 H 11.639422 9.143768 2.246338 10.010952 0.000000 46 H 8.494633 8.087846 4.795980 7.560197 4.296988 47 H 13.190850 11.066347 4.697615 11.212167 2.451832 48 H 10.536124 10.232500 6.345081 9.104530 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971807085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000437 -0.000002888 -0.000001863 2 9 0.000000319 -0.000002231 -0.000000707 3 9 -0.000000114 0.000001160 -0.000000195 4 8 -0.000000164 0.000001332 0.000000591 5 7 -0.000000140 -0.000001053 0.000002850 6 7 0.000000167 -0.000000183 -0.000001247 7 7 -0.000000127 0.000000318 0.000003389 8 7 -0.000000117 -0.000001265 0.000004880 9 7 -0.000000300 0.000002457 -0.000000030 10 6 -0.000000031 0.000000058 0.000000006 11 6 0.000000119 -0.000000409 -0.000001567 12 6 0.000000111 -0.000001321 0.000001175 13 6 -0.000000025 0.000000308 0.000000074 14 6 0.000000029 0.000001004 -0.000002647 15 6 0.000000242 -0.000000965 -0.000001557 16 6 0.000000076 -0.000000811 -0.000000405 17 6 -0.000000246 0.000001780 0.000000292 18 6 0.000000139 -0.000001061 -0.000001433 19 6 0.000000130 -0.000000562 -0.000000458 20 6 -0.000000281 0.000002070 0.000000261 21 6 -0.000000049 -0.000001716 0.000003489 22 6 0.000000409 -0.000002522 -0.000001713 23 6 -0.000000100 0.000000881 -0.000000112 24 6 0.000000090 -0.000000308 -0.000001084 25 6 -0.000000358 0.000000229 0.000004772 26 6 0.000000177 -0.000001137 -0.000001154 27 6 -0.000000100 0.000001242 -0.000000678 28 6 0.000000120 -0.000000427 -0.000000887 29 6 -0.000000235 0.000001954 -0.000000427 30 6 -0.000000145 0.000001118 -0.000000559 31 6 -0.000000154 0.000001891 -0.000000261 32 1 0.000000265 -0.000001278 -0.000001971 33 1 0.000000120 -0.000001402 0.000001338 34 1 0.000000220 -0.000002386 0.000000826 35 1 -0.000000095 0.000001925 -0.000002254 36 1 -0.000000011 0.000001435 -0.000002685 37 1 0.000000140 0.000000679 -0.000003796 38 1 -0.000000276 0.000001405 0.000001699 39 1 -0.000000348 0.000002683 0.000000611 40 1 0.000000223 -0.000001485 -0.000000765 41 1 -0.000000407 0.000003202 0.000000506 42 1 0.000000186 -0.000002905 0.000003097 43 1 0.000000517 -0.000003459 -0.000001833 44 1 -0.000000435 0.000001014 0.000005631 45 1 0.000000363 -0.000002333 -0.000001476 46 1 -0.000000177 0.000001875 -0.000000610 47 1 0.000000200 -0.000001070 -0.000000982 48 1 -0.000000365 0.000003158 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001525 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 0.000000028 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 89 DE= -3.00D-11 DEPred=-1.32D-12 R= 2.28D+01 Trust test= 2.28D+01 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00182 0.00282 0.00306 0.00478 Eigenvalues --- 0.00559 0.00993 0.01238 0.01497 0.01520 Eigenvalues --- 0.01812 0.01937 0.01961 0.02063 0.02083 Eigenvalues --- 0.02119 0.02139 0.02163 0.02174 0.02186 Eigenvalues --- 0.02207 0.02215 0.02220 0.02240 0.02253 Eigenvalues --- 0.02269 0.02277 0.02292 0.02330 0.02472 Eigenvalues --- 0.02520 0.02789 0.02965 0.03913 0.04661 Eigenvalues --- 0.04896 0.04962 0.05548 0.05612 0.05666 Eigenvalues --- 0.05764 0.05892 0.06433 0.06787 0.07141 Eigenvalues --- 0.07484 0.08216 0.08990 0.09428 0.12394 Eigenvalues --- 0.13768 0.14738 0.15057 0.15497 0.15975 Eigenvalues --- 0.15994 0.16000 0.16006 0.16012 0.16036 Eigenvalues --- 0.16066 0.16103 0.16227 0.16809 0.16972 Eigenvalues --- 0.17820 0.18694 0.20376 0.21548 0.21978 Eigenvalues --- 0.22661 0.22827 0.23327 0.23848 0.24064 Eigenvalues --- 0.24232 0.24490 0.24876 0.24960 0.24982 Eigenvalues --- 0.25149 0.25845 0.26068 0.26650 0.27413 Eigenvalues --- 0.28603 0.29340 0.29999 0.30653 0.31456 Eigenvalues --- 0.31988 0.32991 0.34102 0.34455 0.34487 Eigenvalues --- 0.34545 0.34581 0.34802 0.35204 0.35388 Eigenvalues --- 0.35414 0.35431 0.35484 0.35526 0.35588 Eigenvalues --- 0.35642 0.35842 0.35961 0.36108 0.36543 Eigenvalues --- 0.36867 0.41332 0.42020 0.42573 0.42955 Eigenvalues --- 0.43156 0.43974 0.45419 0.45876 0.46339 Eigenvalues --- 0.46572 0.47184 0.47435 0.47687 0.47964 Eigenvalues --- 0.48851 0.49491 0.50042 0.50525 0.52341 Eigenvalues --- 0.53300 0.54391 0.56698 0.57260 0.61535 Eigenvalues --- 0.63387 0.66328 1.26853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-1.76609177D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.39085562D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005910 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10890 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 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3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00002 -0.00002 -0.92400 D31 1.24452 -0.00000 0.00000 -0.00002 -0.00002 1.24450 D32 -2.99043 -0.00000 0.00000 -0.00002 -0.00002 -2.99044 D33 -2.99451 -0.00000 0.00000 -0.00002 -0.00002 -2.99453 D34 -0.82601 -0.00000 0.00000 -0.00002 -0.00002 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00002 -0.00002 1.22222 D36 1.17263 0.00000 0.00000 -0.00001 -0.00001 1.17261 D37 -2.94206 -0.00000 0.00000 -0.00001 -0.00001 -2.94207 D38 -0.89382 -0.00000 0.00000 -0.00001 -0.00001 -0.89383 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00001 -0.00001 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D50 1.12695 -0.00000 0.00000 -0.00001 -0.00001 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00001 -0.00001 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00001 -0.00001 -0.98606 D53 2.15951 0.00000 0.00000 -0.00001 -0.00001 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 -0.00000 0.00000 -0.00004 -0.00004 1.91786 D64 -1.25099 -0.00000 0.00000 -0.00004 -0.00004 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-3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11891 0.00000 0.00000 -0.00002 -0.00002 -3.11894 D90 0.02293 0.00000 0.00000 -0.00003 -0.00003 0.02290 D91 0.02153 0.00000 0.00000 -0.00003 -0.00003 0.02150 D92 -3.11982 -0.00000 0.00000 -0.00003 -0.00003 -3.11985 D93 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 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3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.247354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701325 2.561204 2 9 0 -3.564273 -1.136329 1.728129 3 9 0 -6.998711 -1.092948 -1.443972 4 8 0 -0.864809 0.296787 -1.249711 5 7 0 -2.135921 2.031928 0.742708 6 7 0 1.551029 -1.019902 0.226956 7 7 0 -1.833880 2.740160 -0.365660 8 7 0 -3.515739 3.729776 0.759781 9 7 0 8.659695 0.910848 -1.678140 10 6 0 -1.554965 -0.206863 -0.135077 11 6 0 -0.884058 -1.560055 0.255049 12 6 0 -1.434279 0.798763 1.032677 13 6 0 -3.029953 -0.450566 -0.476179 14 6 0 -0.801528 -2.504363 -0.945380 15 6 0 0.479749 -1.381677 0.865181 16 6 0 -3.962326 -0.899089 0.459782 17 6 0 -3.507822 -0.232033 -1.769788 18 6 0 2.650988 -0.965530 1.052779 19 6 0 -5.296974 -1.122499 0.166585 20 6 0 -4.838909 -0.442343 -2.115233 21 6 0 -3.140188 2.632408 1.397449 22 6 0 2.402172 -1.304231 2.359829 23 6 0 -5.712402 -0.884568 -1.134668 24 6 0 3.947847 -0.566666 0.488025 25 6 0 -2.691211 3.746067 -0.312287 26 6 0 5.110772 -0.517873 1.271247 27 6 0 4.033831 -0.223847 -0.869064 28 6 0 6.322889 -0.138934 0.720176 29 6 0 5.241089 0.156609 -1.431958 30 6 0 6.395047 0.201266 -0.638416 31 6 0 7.643448 0.592453 -1.211608 32 1 0 -1.525311 -2.012120 1.017945 33 1 0 -0.377135 1.029851 1.187053 34 1 0 -1.850495 0.392190 1.954331 35 1 0 -0.146608 -2.086684 -1.711482 36 1 0 -1.792517 -2.664942 -1.377573 37 1 0 -0.401271 -3.472307 -0.633004 38 1 0 -1.066620 1.250644 -1.305519 39 1 0 -2.801690 0.105776 -2.519903 40 1 0 -5.984009 -1.469587 0.929052 41 1 0 -5.197443 -0.269577 -3.123661 42 1 0 -3.552877 2.246264 2.319179 43 1 0 3.084787 -1.343989 3.196606 44 1 0 -2.712610 4.514168 -1.073295 45 1 0 5.075960 -0.778963 2.323681 46 1 0 3.135679 -0.260247 -1.475049 47 1 0 7.215962 -0.105070 1.334875 48 1 0 5.296554 0.419987 -2.482878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744363 4.675411 0.000000 4 O 4.596213 4.267137 6.292365 0.000000 5 N 5.057302 3.612353 6.180060 2.931923 0.000000 6 N 2.560017 5.332297 8.711796 3.122577 4.813862 7 N 5.913800 4.733432 6.521576 2.773214 1.349556 8 N 7.137500 4.961756 6.343996 4.780261 2.187893 9 N 9.346055 12.853754 15.787834 9.553889 11.120371 10 C 3.849562 2.893573 5.668573 1.404416 2.473904 11 C 2.830287 3.087565 6.363477 2.390091 3.835012 12 C 3.655225 2.960592 6.377716 2.405321 1.448130 13 C 5.008286 2.369545 4.135253 2.417589 2.906502 14 C 3.917934 4.080677 6.375402 2.818344 5.020775 15 C 1.747011 4.142340 7.832171 3.016263 4.302258 16 C 5.222216 1.350345 3.589080 3.734581 3.465063 17 C 6.249060 3.613359 3.610212 2.745114 3.649694 18 C 2.535368 6.254177 9.968284 4.388135 5.656448 19 C 6.530145 2.332566 2.343219 4.864603 4.502731 20 C 7.395748 4.108254 2.353428 4.133874 4.647148 21 C 5.939197 3.806912 6.069609 4.199992 1.340827 22 C 1.710502 6.002141 10.143478 5.124958 5.859977 23 C 7.489819 3.587959 1.339283 4.990791 4.982138 24 C 3.975889 7.635071 11.128194 5.189117 6.620407 25 C 7.055304 5.363145 6.576574 4.013980 2.087973 26 C 4.698442 8.709054 12.423473 6.536548 7.700351 27 C 4.972833 8.081411 11.081643 4.940913 6.764035 28 C 6.072931 9.988330 13.529918 7.465474 8.732962 29 C 6.289789 9.444163 12.303423 6.110225 7.916203 30 C 6.761423 10.323650 13.480232 7.286173 8.833813 31 C 8.185746 11.715108 14.740671 8.513478 10.076086 32 H 2.767339 2.329965 6.071574 3.302965 4.099138 33 H 3.258754 3.891394 7.434637 2.590950 2.072421 34 H 3.393666 2.307503 6.344937 3.353590 2.058699 35 H 4.382852 4.941106 6.928952 2.531793 5.190701 36 H 4.786453 3.888594 5.438752 3.106256 5.164698 37 H 3.829651 4.586537 7.060115 3.847241 5.932807 38 H 5.193080 4.597709 6.379756 0.976568 2.439065 39 H 6.457729 4.491118 4.495504 2.324087 3.846809 40 H 6.933472 2.569964 2.608202 5.837234 5.206065 41 H 8.351479 5.192145 2.596894 4.754385 5.442301 42 H 5.844847 3.433861 6.097984 4.874745 2.130485 43 H 2.445342 6.812455 11.102923 6.169374 6.683878 44 H 7.989743 6.364072 7.067376 4.607797 3.129209 45 H 4.428953 8.668103 12.652726 7.015633 7.900115 46 H 4.904742 7.477782 10.168589 4.045363 6.161353 47 H 6.771440 10.836586 14.517397 8.493552 9.611199 48 H 7.113939 9.933224 12.431485 6.284765 8.261019 6 7 8 9 10 6 N 0.000000 7 N 5.093807 0.000000 8 N 6.965305 2.252689 0.000000 9 N 7.608568 10.732386 12.733067 0.000000 10 C 3.230990 2.969159 4.488043 10.390842 0.000000 11 C 2.494435 4.447392 5.929824 10.046184 1.559950 12 C 3.587310 2.425706 3.605244 10.452244 1.545800 13 C 4.669469 3.409331 4.386210 11.829879 1.533405 14 C 3.018696 5.376509 7.009922 10.085403 2.550052 15 C 1.298405 4.884402 6.488603 8.867676 2.553578 16 C 5.519591 4.296018 4.660024 12.929114 2.574572 17 C 5.495426 3.688846 4.700500 12.221418 2.546873 18 C 1.376535 5.988168 7.756305 6.861725 4.435833 19 C 6.849038 5.215021 5.202812 14.224139 3.864198 20 C 6.830134 4.713760 5.236703 13.573300 3.841973 21 C 6.059451 2.196954 1.323584 12.315042 3.594862 22 C 2.313965 6.459839 7.932404 7.769708 4.804967 23 C 7.391196 5.364044 5.450361 14.494001 4.329290 24 C 2.453225 6.715076 8.616169 5.392294 5.549653 25 C 6.403268 1.322767 1.352569 11.779095 4.116808 26 C 3.743574 7.843624 9.629164 4.830630 6.819569 27 C 2.828297 6.593086 8.676420 4.831227 5.636813 28 C 4.877501 8.717861 10.571995 3.509220 7.924434 29 C 4.213396 7.607030 9.708412 3.509466 6.928228 30 C 5.069973 8.616009 10.612682 2.590977 7.976378 31 C 6.464265 9.754385 11.758258 1.162663 9.295624 32 H 3.327767 4.959209 6.082583 10.933754 2.142264 33 H 2.973397 2.730967 4.162089 9.480917 2.159808 34 H 4.067948 3.300848 3.916563 11.132293 2.193589 35 H 2.788824 5.287395 7.161660 9.302542 2.828824 36 H 4.057089 5.499164 6.959180 11.051033 2.764485 37 H 3.250431 6.381112 7.969301 10.119559 3.498866 38 H 3.788924 1.921114 4.050893 9.739380 1.932030 39 H 5.268638 3.537994 4.939592 11.520419 2.709144 40 H 7.581027 6.051597 5.757985 15.063267 4.726868 41 H 7.571756 5.289484 5.822720 13.982246 4.712028 42 H 6.410546 3.226026 2.152651 12.919319 4.004105 43 H 3.358015 7.318695 8.674569 7.741255 5.824128 44 H 7.105998 2.102384 2.149524 11.944835 4.950609 45 H 4.108461 8.207477 9.828113 5.631447 7.095207 46 H 2.446428 5.910135 8.071933 5.650439 4.878577 47 H 5.844302 9.637779 11.410792 3.492093 8.893833 48 H 4.842048 7.791591 9.956206 3.492745 7.269691 11 12 13 14 15 11 C 0.000000 12 C 2.543909 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066612 0.000000 15 C 1.504675 2.906178 3.870945 2.486006 0.000000 16 C 3.155079 3.098698 1.395176 3.813401 4.486565 17 C 3.570399 3.635372 1.396259 3.628659 4.915838 18 C 3.672381 4.450004 5.905590 4.275572 2.218705 19 C 4.435438 4.400202 2.450311 4.832706 5.824580 20 C 4.744298 4.800124 2.441083 4.681979 6.168738 21 C 4.896116 2.530898 3.609344 6.111023 5.431402 22 C 3.910863 4.571900 6.187056 4.756934 2.436326 23 C 5.069567 5.082650 2.795979 5.174578 6.526044 24 C 4.938462 5.579275 7.045059 5.325963 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680429 8.326429 6.619280 4.728364 27 C 5.218689 5.878994 7.078333 5.346707 4.120640 28 C 7.360436 7.819884 9.434195 7.689385 5.975594 29 C 6.581060 7.144740 8.348192 6.620479 5.505772 30 C 7.542274 8.027945 9.448906 7.694501 6.305336 31 C 8.916431 9.353315 10.749430 8.998821 7.715493 32 H 1.094339 2.812396 2.633402 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149464 2.579402 34 H 2.762757 1.089947 2.829972 4.230683 3.124562 35 H 2.165274 4.185009 3.537871 1.091003 2.743820 36 H 2.170605 4.234960 2.692066 1.092993 3.440916 37 H 2.162968 4.699323 4.008177 1.093023 2.718729 38 H 3.220052 2.409674 2.727012 3.781541 3.745972 39 H 3.762003 3.869221 2.130359 3.645902 4.943597 40 H 5.145092 5.084899 3.426300 5.607350 6.464671 41 H 5.629059 5.707705 3.426358 5.391034 7.026957 42 H 5.086383 2.870332 3.919230 6.387153 5.615882 43 H 4.944812 5.449397 7.188713 5.797064 3.496167 44 H 6.481072 4.457969 5.010572 7.275189 6.979243 45 H 6.356977 6.821959 8.582126 6.943244 4.859594 46 H 4.565197 5.319276 6.248918 4.562697 3.713253 47 H 8.300201 8.702580 10.410478 8.673887 6.872184 48 H 7.043917 7.603072 8.609031 6.935584 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640179 6.814385 0.000000 19 C 1.384616 2.782721 7.998755 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286207 6.826543 4.501786 4.967765 22 C 6.654408 7.289127 1.372955 8.007509 8.555834 23 C 2.367541 2.385237 8.645102 1.386525 1.385663 24 C 7.917205 7.797224 1.469654 9.267092 9.165123 25 C 4.877427 4.314677 7.252699 5.542766 5.040436 26 C 9.117286 9.143837 2.509713 10.483655 10.510476 27 C 8.133898 7.595255 2.481095 9.431016 8.962488 28 C 10.316554 10.141571 3.778458 11.674548 11.520301 29 C 9.454946 8.764052 3.760550 10.735093 10.120867 30 C 10.473394 9.976701 4.270777 11.794225 11.348876 31 C 11.819993 11.195632 5.699072 13.126119 12.557730 32 H 2.736681 3.856231 4.305582 3.967579 4.822959 33 H 4.135617 4.487367 3.628926 5.466149 5.742811 34 H 2.891523 4.123767 4.787437 4.167558 5.117462 35 H 4.548018 3.839386 4.089581 5.566242 4.988442 36 H 3.346966 3.002524 5.342223 4.128532 3.842472 37 H 4.527333 4.630584 4.294425 5.488975 5.574075 38 H 4.015314 2.893673 4.928855 5.069003 4.213313 39 H 3.351918 1.084164 6.606319 3.866824 2.148128 40 H 2.152414 3.866107 8.650582 1.083440 3.410888 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676717 4.781593 7.099812 4.361662 5.342892 43 H 7.572974 8.328506 2.219776 8.915380 9.581939 44 H 5.763286 4.862498 7.957102 6.323627 5.493067 45 H 9.229256 9.525594 2.744174 10.600417 10.868390 46 H 7.384671 6.650096 2.668757 8.634123 8.002315 47 H 11.240568 11.164882 4.653918 12.608475 12.543401 48 H 9.804390 8.857238 4.628126 11.028225 10.178722 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039546 8.844996 0.000000 24 C 7.829519 2.537077 9.800745 0.000000 25 C 2.089262 7.654297 5.589873 7.957214 0.000000 26 C 8.832811 3.023224 11.093421 1.402930 9.031041 27 C 8.047473 3.775618 9.772214 1.402359 7.829202 28 C 9.883768 4.406631 12.200191 2.424391 9.869813 29 C 9.185909 4.956929 11.006879 2.425270 8.778339 30 C 10.048677 5.215270 12.166168 2.801318 9.758691 31 C 11.280754 6.619936 13.437494 4.229631 10.842474 32 H 4.931886 4.210331 4.841162 5.685561 6.023750 33 H 3.201082 3.814169 6.125395 4.662936 3.870503 34 H 2.644240 4.596461 5.107480 6.057246 4.134350 35 H 6.395061 4.866630 5.723274 4.890076 6.515652 36 H 6.130162 5.780582 4.312104 6.390226 6.560756 37 H 6.992278 4.638632 5.929264 5.349232 7.579684 38 H 3.676274 5.656384 5.115820 5.627104 3.138939 39 H 4.673767 7.271869 3.372226 7.419977 4.258813 40 H 5.013291 8.508966 2.162165 9.982562 6.291780 41 H 5.752760 9.428325 2.144642 9.837116 5.505489 42 H 1.081205 6.933273 5.137579 8.217454 3.149046 43 H 7.602567 1.080620 9.816391 2.947119 8.460683 44 H 3.135031 8.473553 6.176477 8.521402 1.081467 45 H 8.944298 2.725134 11.329612 2.165027 9.367667 46 H 7.483663 4.041562 8.876609 2.146432 7.166255 47 H 10.712029 5.065678 13.185176 3.407463 10.756229 48 H 9.546223 5.899337 11.167661 3.408631 8.920687 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137001 8.074140 7.515955 8.388962 33 H 5.702601 5.025534 6.817210 6.259888 7.062672 34 H 7.053655 6.555635 8.283082 7.862125 8.645679 35 H 6.244829 4.653590 7.180605 5.842754 7.012806 36 H 7.699451 6.337495 8.754489 7.578635 8.706187 37 H 6.537391 5.502576 7.626061 6.756004 7.725614 38 H 6.922972 5.327215 7.787118 6.403131 7.564569 39 H 8.795954 7.039763 9.685862 8.116187 9.387709 40 H 11.140782 10.253888 12.380388 11.585409 12.589271 41 H 11.208753 9.502721 12.145377 10.583309 11.865241 42 H 9.154093 8.592117 10.284781 9.786292 10.577834 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592894 8.246512 10.320278 9.076248 10.086608 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788813 0.000000 33 H 8.382997 3.255840 0.000000 34 H 10.009907 2.600630 1.779359 0.000000 35 H 8.253038 3.058782 4.262327 4.741965 0.000000 36 H 9.983767 2.497215 4.715093 4.522279 1.776201 37 H 9.031864 2.474115 4.856194 4.871231 1.774237 38 H 8.735407 4.031688 2.595583 3.460928 3.485539 39 H 10.537998 4.316364 4.524810 4.583185 3.536931 40 H 13.947833 4.492464 6.144168 4.647941 6.436496 41 H 13.011054 5.802922 6.595918 6.117679 5.550410 42 H 11.855768 4.892655 3.584231 2.543385 6.828127 43 H 6.630502 5.142564 4.653850 5.377227 5.923076 44 H 11.074607 6.955243 4.764880 5.186566 7.110759 45 H 4.579416 6.841229 5.856618 7.034473 6.728142 46 H 4.595267 5.568564 4.592493 6.086728 3.763666 47 H 2.674670 8.952494 7.678868 9.101189 8.210635 48 H 2.674656 8.044175 6.784620 8.412485 6.042058 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982955 4.816766 0.000000 39 H 3.162313 4.703730 2.407471 0.000000 40 H 4.931329 6.133341 6.047618 4.950174 0.000000 41 H 4.514434 6.282046 4.762395 2.499009 4.299208 42 H 6.394121 7.165895 4.506791 5.344407 4.653000 43 H 6.815873 5.598951 6.650972 8.332521 9.348831 44 H 7.244223 8.325859 3.662485 4.640531 7.107515 45 H 8.026966 6.782047 7.417661 9.289803 11.168925 46 H 5.484448 4.851432 4.468876 6.039705 9.508466 47 H 9.750026 8.557633 8.798341 10.735787 13.276515 48 H 7.809827 7.144032 6.524274 8.104421 11.935781 41 42 43 44 45 41 H 0.000000 42 H 6.217600 0.000000 43 H 10.473560 7.597261 0.000000 44 H 5.767374 4.166331 9.282234 0.000000 45 H 11.639408 9.143788 2.246335 10.010920 0.000000 46 H 8.494641 8.087987 4.795982 7.560352 4.296988 47 H 13.190839 11.066414 4.697613 11.212189 2.451832 48 H 10.536131 10.232666 6.345081 9.104721 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760318 0.0623261 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3959456157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 4.66D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2403. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000387 -0.000002819 -0.000002086 2 9 0.000000227 -0.000002231 -0.000000655 3 9 -0.000000143 0.000001162 -0.000000177 4 8 -0.000000269 0.000001281 0.000000560 5 7 0.000000264 -0.000001046 0.000002613 6 7 -0.000000023 -0.000000162 -0.000001111 7 7 -0.000000462 0.000000222 0.000003598 8 7 0.000000011 -0.000000884 0.000004659 9 7 -0.000000388 0.000002455 0.000000040 10 6 0.000000126 -0.000000108 0.000000195 11 6 0.000000119 -0.000000257 -0.000001561 12 6 0.000000097 -0.000001187 0.000001224 13 6 -0.000000088 0.000000388 -0.000000233 14 6 0.000000046 0.000000963 -0.000002641 15 6 0.000000261 -0.000001011 -0.000001611 16 6 0.000000179 -0.000000828 -0.000000270 17 6 -0.000000196 0.000001756 0.000000378 18 6 0.000000204 -0.000000972 -0.000001286 19 6 -0.000000003 -0.000000557 -0.000000489 20 6 -0.000000273 0.000002039 0.000000307 21 6 0.000000009 -0.000001933 0.000003451 22 6 0.000000502 -0.000002675 -0.000001708 23 6 -0.000000051 0.000000934 -0.000000216 24 6 0.000000168 -0.000000342 -0.000001001 25 6 -0.000000398 0.000000105 0.000004844 26 6 0.000000172 -0.000001112 -0.000001328 27 6 -0.000000170 0.000001222 -0.000000690 28 6 -0.000000050 -0.000000457 -0.000000898 29 6 -0.000000182 0.000001963 -0.000000348 30 6 -0.000000044 0.000001141 -0.000000482 31 6 -0.000000034 0.000001926 -0.000000383 32 1 0.000000287 -0.000001316 -0.000001968 33 1 0.000000060 -0.000001404 0.000001331 34 1 0.000000224 -0.000002379 0.000000801 35 1 -0.000000090 0.000001948 -0.000002252 36 1 -0.000000021 0.000001425 -0.000002703 37 1 0.000000153 0.000000669 -0.000003817 38 1 -0.000000247 0.000001418 0.000001640 39 1 -0.000000323 0.000002641 0.000000620 40 1 0.000000227 -0.000001474 -0.000000737 41 1 -0.000000408 0.000003190 0.000000527 42 1 0.000000077 -0.000002912 0.000003295 43 1 0.000000556 -0.000003450 -0.000001871 44 1 -0.000000466 0.000001028 0.000005634 45 1 0.000000349 -0.000002367 -0.000001419 46 1 -0.000000215 0.000001870 -0.000000603 47 1 0.000000190 -0.000001061 -0.000001019 48 1 -0.000000354 0.000003192 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001526 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 0.000000061 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 90 DE= -8.19D-12 DEPred=-1.25D-11 R= 6.56D-01 Trust test= 6.56D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00190 0.00286 0.00308 0.00481 Eigenvalues --- 0.00564 0.00994 0.01233 0.01498 0.01518 Eigenvalues --- 0.01814 0.01931 0.01963 0.02063 0.02083 Eigenvalues --- 0.02119 0.02139 0.02163 0.02174 0.02186 Eigenvalues --- 0.02208 0.02215 0.02220 0.02239 0.02252 Eigenvalues --- 0.02269 0.02277 0.02292 0.02331 0.02472 Eigenvalues --- 0.02520 0.02800 0.02942 0.03922 0.04675 Eigenvalues --- 0.04898 0.04958 0.05544 0.05610 0.05667 Eigenvalues --- 0.05716 0.05889 0.06491 0.06776 0.07098 Eigenvalues --- 0.07482 0.08219 0.09000 0.09420 0.12376 Eigenvalues --- 0.13748 0.14674 0.15045 0.15505 0.15976 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16037 Eigenvalues --- 0.16064 0.16104 0.16228 0.16802 0.16993 Eigenvalues --- 0.17856 0.18636 0.20320 0.21515 0.21974 Eigenvalues --- 0.22645 0.22799 0.23326 0.23872 0.24058 Eigenvalues --- 0.24225 0.24486 0.24870 0.24960 0.24978 Eigenvalues --- 0.25144 0.25836 0.26033 0.26666 0.27415 Eigenvalues --- 0.28532 0.29343 0.29773 0.30670 0.31581 Eigenvalues --- 0.31995 0.32952 0.34109 0.34454 0.34481 Eigenvalues --- 0.34545 0.34579 0.34800 0.35196 0.35391 Eigenvalues --- 0.35415 0.35432 0.35487 0.35527 0.35589 Eigenvalues --- 0.35642 0.35834 0.35976 0.36100 0.36549 Eigenvalues --- 0.36835 0.41346 0.42016 0.42566 0.42951 Eigenvalues --- 0.43160 0.43931 0.45382 0.45860 0.46324 Eigenvalues --- 0.46552 0.47171 0.47419 0.47673 0.47954 Eigenvalues --- 0.48843 0.49432 0.50047 0.50572 0.52199 Eigenvalues --- 0.53279 0.54394 0.56691 0.57249 0.61549 Eigenvalues --- 0.63399 0.66309 1.26873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-6.82094083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17617 0.82383 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 0.00000 2.09587 A84 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00389 0.00000 0.00000 -0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14071 D5 -2.81054 -0.00000 -0.00000 0.00000 -0.00000 -2.81054 D6 -0.73050 0.00000 -0.00000 0.00000 -0.00000 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0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00001 3.13858 D87 -3.14016 -0.00000 -0.00001 0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 0.00000 0.00000 -0.00191 D89 -3.11894 0.00000 0.00002 0.00002 0.00004 -3.11890 D90 0.02290 0.00000 0.00002 0.00002 0.00004 0.02294 D91 0.02150 0.00000 0.00002 0.00002 0.00004 0.02154 D92 -3.11985 0.00000 0.00003 0.00002 0.00004 -3.11980 D93 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00001 0.00000 0.00001 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00001 -3.13984 D105 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000245 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.710957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701356 2.561204 2 9 0 -3.564271 -1.136303 1.728142 3 9 0 -6.998719 -1.092937 -1.443949 4 8 0 -0.864808 0.296761 -1.249725 5 7 0 -2.135900 2.031929 0.742684 6 7 0 1.551024 -1.019908 0.226961 7 7 0 -1.833862 2.740148 -0.365693 8 7 0 -3.515705 3.729787 0.759751 9 7 0 8.659673 0.910910 -1.678123 10 6 0 -1.554962 -0.206874 -0.135083 11 6 0 -0.884062 -1.560067 0.255053 12 6 0 -1.434264 0.798762 1.032661 13 6 0 -3.029953 -0.450571 -0.476177 14 6 0 -0.801536 -2.504383 -0.945370 15 6 0 0.479745 -1.381691 0.865184 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507825 -0.232051 -1.769787 18 6 0 2.650984 -0.965544 1.052783 19 6 0 -5.296977 -1.122479 0.166603 20 6 0 -4.838914 -0.442356 -2.115226 21 6 0 -3.140158 2.632423 1.397427 22 6 0 2.402171 -1.304259 2.359830 23 6 0 -5.712408 -0.884562 -1.134652 24 6 0 3.947840 -0.566668 0.488031 25 6 0 -2.691185 3.746061 -0.312324 26 6 0 5.110776 -0.517925 1.271240 27 6 0 4.033809 -0.223785 -0.869043 28 6 0 6.322889 -0.138970 0.720172 29 6 0 5.241063 0.156688 -1.431933 30 6 0 6.395033 0.201296 -0.638405 31 6 0 7.643430 0.592501 -1.211594 32 1 0 -1.525318 -2.012124 1.017951 33 1 0 -0.377118 1.029844 1.187029 34 1 0 -1.850478 0.392200 1.954321 35 1 0 -0.146614 -2.086711 -1.711474 36 1 0 -1.792525 -2.664959 -1.377564 37 1 0 -0.401284 -3.472327 -0.632989 38 1 0 -1.066615 1.250619 -1.305541 39 1 0 -2.801692 0.105744 -2.519908 40 1 0 -5.984013 -1.469553 0.929076 41 1 0 -5.197450 -0.269600 -3.123654 42 1 0 -3.552843 2.246291 2.319164 43 1 0 3.084787 -1.344022 3.196605 44 1 0 -2.712585 4.514155 -1.073339 45 1 0 5.075976 -0.779070 2.323661 46 1 0 3.135649 -0.260147 -1.475017 47 1 0 7.215971 -0.105145 1.334860 48 1 0 5.296517 0.420117 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596226 4.267137 6.292364 0.000000 5 N 5.057321 3.612348 6.180061 2.931923 0.000000 6 N 2.560017 5.332292 8.711795 3.122573 4.813843 7 N 5.913822 4.733427 6.521573 2.773214 1.349556 8 N 7.137519 4.961750 6.344000 4.780263 2.187893 9 N 9.346056 12.853736 15.787827 9.553871 11.120315 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080689 6.375409 2.818341 5.020775 15 C 1.747011 4.142340 7.832170 3.016266 4.302256 16 C 5.222218 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254172 9.968283 4.388138 5.656436 19 C 6.530145 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647151 21 C 5.939214 3.806906 6.069614 4.199994 1.340827 22 C 1.710502 6.002139 10.143477 5.124968 5.859983 23 C 7.489819 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635062 11.128192 5.189113 6.620381 25 C 7.055326 5.363139 6.576573 4.013981 2.087973 26 C 4.698443 8.709052 12.423475 6.536557 7.700353 27 C 4.972832 8.081391 11.081634 4.940885 6.763965 28 C 6.072931 9.988324 13.529919 7.465477 8.732950 29 C 6.289789 9.444142 12.303413 6.110196 7.916128 30 C 6.761423 10.323635 13.480227 7.286159 8.833767 31 C 8.185746 11.715092 14.740665 8.513462 10.076033 32 H 2.767337 2.329971 6.071571 3.302965 4.099140 33 H 3.258778 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344939 3.353590 2.058699 35 H 4.382844 4.941115 6.928961 2.531789 5.190698 36 H 4.786446 3.888610 5.438761 3.106250 5.164699 37 H 3.829636 4.586549 7.060120 3.847238 5.932807 38 H 5.193097 4.597707 6.379754 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324086 3.846814 40 H 6.933471 2.569963 2.608202 5.837234 5.206063 41 H 8.351480 5.192145 2.596894 4.754383 5.442306 42 H 5.844861 3.433858 6.097993 4.874747 2.130485 43 H 2.445343 6.812453 11.102922 6.169386 6.683887 44 H 7.989765 6.364066 7.067374 4.607798 3.129209 45 H 4.428954 8.668110 12.652733 7.015655 7.900149 46 H 4.904739 7.477754 10.168575 4.045314 6.161253 47 H 6.771441 10.836585 14.517400 8.493562 9.611204 48 H 7.113938 9.933197 12.431471 6.284722 8.260919 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965286 2.252688 0.000000 9 N 7.608567 10.732329 12.732994 0.000000 10 C 3.230983 2.969159 4.488044 10.390822 0.000000 11 C 2.494435 4.447392 5.929824 10.046182 1.559950 12 C 3.587291 2.425707 3.605244 10.452200 1.545800 13 C 4.669465 3.409329 4.386213 11.829864 1.533406 14 C 3.018703 5.376507 7.009924 10.085417 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519587 4.296014 4.660023 12.929099 2.574573 17 C 5.495423 3.688847 4.700508 12.221407 2.546873 18 C 1.376535 5.988161 7.756291 6.861725 4.435830 19 C 6.849036 5.215016 5.202811 14.224127 3.864198 20 C 6.830133 4.713760 5.236712 13.573292 3.841973 21 C 6.059431 2.196954 1.323584 12.314976 3.594864 22 C 2.313965 6.459851 7.932410 7.769708 4.804971 23 C 7.391194 5.364041 5.450365 14.493992 4.329291 24 C 2.453224 6.715055 8.616140 5.392294 5.549644 25 C 6.403251 1.322767 1.352569 11.779027 4.116809 26 C 3.743573 7.843633 9.629166 4.830630 6.819571 27 C 2.828296 6.593014 8.676339 4.831228 5.636785 28 C 4.877500 8.717856 10.571981 3.509220 7.924431 29 C 4.213395 7.606951 9.708322 3.509466 6.928200 30 C 5.069972 8.615965 10.612625 2.590977 7.976362 31 C 6.464264 9.754332 11.758191 1.162663 9.295606 32 H 3.327768 4.959210 6.082586 10.933754 2.142264 33 H 2.973372 2.730969 4.162089 9.480867 2.159808 34 H 4.067928 3.300848 3.916562 11.132250 2.193589 35 H 2.788830 5.287391 7.161660 9.302555 2.828823 36 H 4.057094 5.499161 6.959184 11.051046 2.764485 37 H 3.250443 6.381110 7.969303 10.119586 3.498866 38 H 3.788916 1.921114 4.050895 9.739348 1.932030 39 H 5.268636 3.537997 4.939602 11.520408 2.709143 40 H 7.581024 6.051591 5.757981 15.063255 4.726869 41 H 7.571756 5.289485 5.822731 13.982240 4.712028 42 H 6.410525 3.226026 2.152651 12.919253 4.004108 43 H 3.358015 7.318710 8.674577 7.741256 5.824133 44 H 7.105983 2.102384 2.149524 11.944765 4.950609 45 H 4.108459 8.207520 9.828153 5.631447 7.095222 46 H 2.446427 5.910027 8.071820 5.650440 4.878534 47 H 5.844301 9.637793 11.410798 3.492092 8.893837 48 H 4.842047 7.791481 9.956083 3.492745 7.269653 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813410 4.486564 17 C 3.570397 3.635374 1.396259 3.628658 4.915837 18 C 3.672381 4.449992 5.905588 4.275575 2.218705 19 C 4.435440 4.400202 2.450311 4.832715 5.824580 20 C 4.744297 4.800126 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609347 6.111025 5.431399 22 C 3.910863 4.571904 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174584 6.526043 24 C 4.938461 5.579253 7.045053 5.325969 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169017 6.680428 8.326432 6.619275 4.728363 27 C 5.218688 5.878937 7.078313 5.346730 4.120639 28 C 7.360434 7.819873 9.434193 7.689385 5.975593 29 C 6.581059 7.144682 8.348171 6.620502 5.505771 30 C 7.542273 8.027908 9.448895 7.694513 6.305336 31 C 8.916430 9.353274 10.749416 8.998834 7.715492 32 H 1.094339 2.812399 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124556 35 H 2.165274 4.185006 3.537875 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718729 38 H 3.220052 2.409674 2.727011 3.781538 3.745975 39 H 3.761999 3.869223 2.130359 3.645896 4.943596 40 H 5.145095 5.084899 3.426300 5.607361 6.464671 41 H 5.629057 5.707707 3.426358 5.391033 7.026956 42 H 5.086385 2.870333 3.919236 6.387158 5.615877 43 H 4.944812 5.449403 7.188716 5.797060 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979244 45 H 6.356976 6.821983 8.582138 6.943228 4.859593 46 H 4.565196 5.319196 6.248888 4.562734 3.713251 47 H 8.300200 8.702582 10.410482 8.673881 6.872183 48 H 7.043916 7.602996 8.609002 6.935616 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814385 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745210 4.286214 6.826527 4.501787 4.967773 22 C 6.654408 7.289130 1.372955 8.007507 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797221 1.469653 9.267086 9.165121 25 C 4.877424 4.314681 7.252690 5.542762 5.040440 26 C 9.117286 9.143842 2.509713 10.483656 10.510480 27 C 8.133880 7.595239 2.481094 9.431002 8.962476 28 C 10.316550 10.141573 3.778457 11.674546 11.520303 29 C 9.454927 8.764035 3.760549 10.735078 10.120854 30 C 10.473383 9.976693 4.270777 11.794216 11.348870 31 C 11.819979 11.195622 5.699072 13.126109 12.557722 32 H 2.736682 3.856226 4.305582 3.967578 4.822955 33 H 4.135617 4.487368 3.628911 5.466149 5.742812 34 H 2.891524 4.123768 4.787421 4.167559 5.117465 35 H 4.548026 3.839389 4.089583 5.566252 4.988447 36 H 3.346979 3.002522 5.342225 4.128545 3.842473 37 H 4.527341 4.630583 4.294430 5.488984 5.574075 38 H 4.015313 2.893672 4.928855 5.069001 4.213311 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410888 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676720 4.781602 7.099794 4.361667 5.342903 43 H 7.572973 8.328509 2.219775 8.915378 9.581941 44 H 5.763281 4.862501 7.957095 6.323621 5.493069 45 H 9.229264 9.525607 2.744174 10.600424 10.868401 46 H 7.384645 6.650070 2.668756 8.634103 8.002295 47 H 11.240569 11.164888 4.653918 12.608476 12.543407 48 H 9.804364 8.857213 4.628125 11.028205 10.178702 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039551 8.844995 0.000000 24 C 7.829489 2.537077 9.800742 0.000000 25 C 2.089262 7.654307 5.589873 7.957189 0.000000 26 C 8.832810 3.023225 11.093423 1.402930 9.031049 27 C 8.047399 3.775617 9.772202 1.402359 7.829123 28 C 9.883752 4.406632 12.200191 2.424391 9.869805 29 C 9.185827 4.956929 11.006867 2.425270 8.778252 30 C 10.048625 5.215271 12.166161 2.801318 9.758640 31 C 11.280693 6.619936 13.437486 4.229632 10.842412 32 H 4.931889 4.210330 4.841159 5.685562 6.023751 33 H 3.201081 3.814177 6.125396 4.662908 3.870504 34 H 2.644240 4.596459 5.107482 6.057221 4.134350 35 H 6.395061 4.866626 5.723282 4.890082 6.515650 36 H 6.130167 5.780579 4.312112 6.390231 6.560756 37 H 6.992281 4.638625 5.929269 5.349244 7.579683 38 H 3.676276 5.656396 5.115818 5.627095 3.138940 39 H 4.673776 7.271874 3.372226 7.419975 4.258821 40 H 5.013289 8.508963 2.162165 9.982556 6.291774 41 H 5.752770 9.428327 2.144642 9.837116 5.505495 42 H 1.081205 6.933272 5.137587 8.217422 3.149046 43 H 7.602572 1.080620 9.816391 2.947119 8.460696 44 H 3.135031 8.473566 6.176474 8.521379 1.081467 45 H 8.944331 2.725135 11.329620 2.165027 9.367712 46 H 7.483559 4.041560 8.876590 2.146432 7.166140 47 H 10.712031 5.065679 13.185179 3.407463 10.756242 48 H 9.546114 5.899337 11.167643 3.408630 8.920564 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806947 6.137002 8.074139 7.515956 8.388963 33 H 5.702601 5.025465 6.817197 6.259818 7.062628 34 H 7.053650 6.555583 8.283067 7.862070 8.645642 35 H 6.244823 4.653614 7.180603 5.842777 7.012816 36 H 7.699446 6.337515 8.754488 7.578655 8.706197 37 H 6.537383 5.502617 7.626061 6.756045 7.725636 38 H 6.922984 5.327169 7.787120 6.403083 7.564545 39 H 8.795960 7.039746 9.685865 8.116169 9.387701 40 H 11.140781 10.253874 12.380385 11.585394 12.589261 41 H 11.208759 9.502711 12.145381 10.583298 11.865238 42 H 9.154088 8.592045 10.284762 9.786213 10.577781 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592906 8.246432 10.320273 9.076158 10.086556 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382949 3.255844 0.000000 34 H 10.009867 2.600633 1.779359 0.000000 35 H 8.253050 3.058782 4.262320 4.741963 0.000000 36 H 9.983778 2.497215 4.715092 4.522283 1.776201 37 H 9.031889 2.474115 4.856191 4.871232 1.774238 38 H 8.735378 4.031689 2.595584 3.460928 3.485535 39 H 10.537988 4.316358 4.524810 4.583186 3.536929 40 H 13.947822 4.492465 6.144168 4.647941 6.436507 41 H 13.011049 5.802916 6.595919 6.117682 5.550414 42 H 11.855707 4.892659 3.584230 2.543385 6.828129 43 H 6.630502 5.142564 4.653861 5.377228 5.923072 44 H 11.074544 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841226 5.856649 7.034490 6.728126 46 H 4.595268 5.568566 4.592396 6.086656 3.763708 47 H 2.674670 8.952493 7.678870 9.101186 8.210628 48 H 2.674656 8.044177 6.784530 8.412416 6.042092 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982949 4.816763 0.000000 39 H 3.162304 4.703724 2.407471 0.000000 40 H 4.931345 6.133353 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394130 7.165900 4.506792 5.344417 4.653002 43 H 6.815869 5.598943 6.650986 8.332526 9.348828 44 H 7.244222 8.325858 3.662486 4.640538 7.107508 45 H 8.026951 6.782019 7.417693 9.289818 11.168929 46 H 5.484480 4.851495 4.468798 6.039677 9.508447 47 H 9.750020 8.557623 8.798354 10.735794 13.276514 48 H 7.809856 7.144089 6.524203 8.104394 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473562 7.597262 0.000000 44 H 5.767379 4.166331 9.282251 0.000000 45 H 11.639419 9.143815 2.246338 10.010970 0.000000 46 H 8.494624 8.087890 4.795980 7.560235 4.296988 47 H 13.190846 11.066411 4.697615 11.212206 2.451832 48 H 10.536114 10.232563 6.345081 9.104591 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966587059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 182. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2221 2074. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 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 0.000000485 -0.000002889 -0.000001990 2 9 0.000000299 -0.000002230 -0.000000708 3 9 -0.000000157 0.000001156 -0.000000196 4 8 -0.000000202 0.000001364 0.000000532 5 7 -0.000000082 -0.000000946 0.000002752 6 7 0.000000055 -0.000000197 -0.000001286 7 7 -0.000000234 0.000000257 0.000003479 8 7 -0.000000215 -0.000001101 0.000004908 9 7 -0.000000278 0.000002467 -0.000000032 10 6 -0.000000012 -0.000000026 0.000000170 11 6 0.000000099 -0.000000321 -0.000001571 12 6 0.000000080 -0.000001316 0.000001258 13 6 -0.000000064 0.000000333 -0.000000031 14 6 0.000000045 0.000001002 -0.000002634 15 6 0.000000172 -0.000000976 -0.000001517 16 6 0.000000141 -0.000000804 -0.000000405 17 6 -0.000000181 0.000001753 0.000000375 18 6 0.000000231 -0.000001023 -0.000001303 19 6 0.000000086 -0.000000568 -0.000000450 20 6 -0.000000263 0.000002074 0.000000239 21 6 0.000000080 -0.000001910 0.000003555 22 6 0.000000390 -0.000002592 -0.000001675 23 6 -0.000000086 0.000000898 -0.000000104 24 6 0.000000105 -0.000000313 -0.000001081 25 6 -0.000000222 0.000000128 0.000004672 26 6 0.000000220 -0.000001124 -0.000001172 27 6 -0.000000086 0.000001240 -0.000000743 28 6 0.000000109 -0.000000404 -0.000000924 29 6 -0.000000190 0.000001948 -0.000000416 30 6 -0.000000077 0.000001151 -0.000000533 31 6 -0.000000266 0.000001854 -0.000000229 32 1 0.000000272 -0.000001289 -0.000001987 33 1 0.000000054 -0.000001387 0.000001328 34 1 0.000000259 -0.000002350 0.000000772 35 1 -0.000000102 0.000001916 -0.000002250 36 1 -0.000000008 0.000001428 -0.000002693 37 1 0.000000142 0.000000674 -0.000003804 38 1 -0.000000252 0.000001404 0.000001649 39 1 -0.000000363 0.000002660 0.000000600 40 1 0.000000221 -0.000001478 -0.000000759 41 1 -0.000000414 0.000003200 0.000000493 42 1 0.000000164 -0.000002885 0.000003141 43 1 0.000000514 -0.000003463 -0.000001850 44 1 -0.000000459 0.000001045 0.000005605 45 1 0.000000381 -0.000002318 -0.000001455 46 1 -0.000000191 0.000001857 -0.000000611 47 1 0.000000168 -0.000001055 -0.000000989 48 1 -0.000000371 0.000003157 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005605 RMS 0.000001524 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 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 91 DE= 3.50D-11 DEPred=-2.71D-11 R=-1.29D+00 Trust test=-1.29D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00179 0.00288 0.00308 0.00483 Eigenvalues --- 0.00568 0.00995 0.01239 0.01498 0.01526 Eigenvalues --- 0.01813 0.01944 0.01963 0.02064 0.02083 Eigenvalues --- 0.02119 0.02139 0.02164 0.02174 0.02187 Eigenvalues --- 0.02209 0.02215 0.02221 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02292 0.02336 0.02472 Eigenvalues --- 0.02520 0.02807 0.02962 0.03917 0.04654 Eigenvalues --- 0.04909 0.04973 0.05555 0.05612 0.05667 Eigenvalues --- 0.05795 0.05894 0.06460 0.06800 0.07148 Eigenvalues --- 0.07491 0.08222 0.08994 0.09425 0.12410 Eigenvalues --- 0.13744 0.14730 0.15081 0.15496 0.15975 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16038 Eigenvalues --- 0.16067 0.16104 0.16230 0.16801 0.16998 Eigenvalues --- 0.17869 0.18741 0.20375 0.21564 0.21976 Eigenvalues --- 0.22670 0.22831 0.23327 0.23880 0.24077 Eigenvalues --- 0.24219 0.24488 0.24884 0.24961 0.24981 Eigenvalues --- 0.25160 0.25848 0.26074 0.26662 0.27445 Eigenvalues --- 0.28610 0.29352 0.30220 0.30693 0.31554 Eigenvalues --- 0.31983 0.32978 0.34099 0.34455 0.34487 Eigenvalues --- 0.34546 0.34574 0.34802 0.35208 0.35405 Eigenvalues --- 0.35416 0.35435 0.35489 0.35526 0.35592 Eigenvalues --- 0.35653 0.35849 0.35963 0.36114 0.36538 Eigenvalues --- 0.36889 0.41321 0.42020 0.42597 0.42965 Eigenvalues --- 0.43161 0.43977 0.45451 0.45886 0.46348 Eigenvalues --- 0.46551 0.47184 0.47438 0.47681 0.47961 Eigenvalues --- 0.48859 0.49557 0.50025 0.50502 0.52325 Eigenvalues --- 0.53323 0.54373 0.56718 0.57282 0.61515 Eigenvalues --- 0.63396 0.66326 1.26856 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-8.47119585D-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: 0.63353 0.36647 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.128653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701399 2.561189 2 9 0 -3.564266 -1.136290 1.728149 3 9 0 -6.998731 -1.092918 -1.443923 4 8 0 -0.864812 0.296747 -1.249740 5 7 0 -2.135881 2.031927 0.742674 6 7 0 1.551019 -1.019913 0.226957 7 7 0 -1.833851 2.740139 -0.365709 8 7 0 -3.515672 3.729795 0.759751 9 7 0 8.659663 0.910956 -1.678099 10 6 0 -1.554961 -0.206882 -0.135092 11 6 0 -0.884066 -1.560077 0.255043 12 6 0 -1.434249 0.798756 1.032649 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801544 -2.504393 -0.945381 15 6 0 0.479741 -1.381708 0.865175 16 6 0 -3.962326 -0.899066 0.459801 17 6 0 -3.507833 -0.232055 -1.769785 18 6 0 2.650980 -0.965558 1.052779 19 6 0 -5.296981 -1.122463 0.166620 20 6 0 -4.838926 -0.442354 -2.115215 21 6 0 -3.140126 2.632431 1.397427 22 6 0 2.402169 -1.304296 2.359820 23 6 0 -5.712417 -0.884549 -1.134634 24 6 0 3.947834 -0.566670 0.488033 25 6 0 -2.691165 3.746059 -0.312334 26 6 0 5.110763 -0.517903 1.271250 27 6 0 4.033809 -0.223797 -0.869044 28 6 0 6.322875 -0.138936 0.720187 29 6 0 5.241062 0.156687 -1.431928 30 6 0 6.395024 0.201319 -0.638392 31 6 0 7.643420 0.592537 -1.211575 32 1 0 -1.525324 -2.012133 1.017941 33 1 0 -0.377101 1.029833 1.187009 34 1 0 -1.850459 0.392199 1.954313 35 1 0 -0.146619 -2.086724 -1.711484 36 1 0 -1.792533 -2.664964 -1.377576 37 1 0 -0.401297 -3.472339 -0.632999 38 1 0 -1.066616 1.250604 -1.305559 39 1 0 -2.801702 0.105730 -2.519912 40 1 0 -5.984014 -1.469529 0.929099 41 1 0 -5.197466 -0.269601 -3.123642 42 1 0 -3.552802 2.246307 2.319170 43 1 0 3.084785 -1.344072 3.196594 44 1 0 -2.712568 4.514149 -1.073352 45 1 0 5.075959 -0.779037 2.323674 46 1 0 3.135653 -0.260177 -1.475024 47 1 0 7.215952 -0.105092 1.334882 48 1 0 5.296520 0.420108 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596239 4.267138 6.292363 0.000000 5 N 5.057337 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332285 8.711796 3.122573 4.813826 7 N 5.913842 4.733421 6.521568 2.773213 1.349556 8 N 7.137534 4.961748 6.344008 4.780265 2.187893 9 N 9.346056 12.853722 15.787832 9.553866 11.120273 10 C 3.849580 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655258 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417588 2.906504 14 C 3.917917 4.080699 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388143 5.656422 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939226 3.806906 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124980 5.859985 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128193 5.189114 6.620357 25 C 7.055345 5.363134 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423472 6.536554 7.700316 27 C 4.972832 8.081385 11.081642 4.940888 6.763948 28 C 6.072931 9.988306 13.529916 7.465472 8.732909 29 C 6.289789 9.444134 12.303421 6.110197 7.916104 30 C 6.761423 10.323622 13.480230 7.286157 8.833731 31 C 8.185746 11.715078 14.740669 8.513458 10.075994 32 H 2.767334 2.329975 6.071566 3.302964 4.099142 33 H 3.258800 3.891393 7.434639 2.590950 2.072422 34 H 3.393688 2.307501 6.344941 3.353590 2.058698 35 H 4.382837 4.941124 6.928974 2.531786 5.190697 36 H 4.786440 3.888625 5.438771 3.106242 5.164700 37 H 3.829622 4.586559 7.060126 3.847236 5.932807 38 H 5.193115 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754382 5.442310 42 H 5.844868 3.433861 6.098009 4.874751 2.130485 43 H 2.445343 6.812444 11.102917 6.169400 6.683894 44 H 7.989786 6.364060 7.067369 4.607798 3.129209 45 H 4.428954 8.668089 12.652725 7.015651 7.900108 46 H 4.904740 7.477754 10.168587 4.045323 6.161249 47 H 6.771441 10.836564 14.517395 8.493556 9.611157 48 H 7.113938 9.933192 12.431483 6.284724 8.260900 6 7 8 9 10 6 N 0.000000 7 N 5.093779 0.000000 8 N 6.965268 2.252688 0.000000 9 N 7.608568 10.732292 12.732939 0.000000 10 C 3.230977 2.969157 4.488047 10.390812 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587272 2.425707 3.605244 10.452167 1.545800 13 C 4.669462 3.409326 4.386218 11.829859 1.533406 14 C 3.018710 5.376504 7.009927 10.085431 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519584 4.296008 4.660025 12.929092 2.574573 17 C 5.495424 3.688845 4.700518 12.221409 2.546873 18 C 1.376535 5.988155 7.756275 6.861725 4.435827 19 C 6.849034 5.215010 5.202814 14.224123 3.864199 20 C 6.830135 4.713757 5.236723 13.573298 3.841973 21 C 6.059411 2.196954 1.323584 12.314924 3.594866 22 C 2.313965 6.459862 7.932410 7.769708 4.804974 23 C 7.391195 5.364036 5.450372 14.493994 4.329291 24 C 2.453225 6.715038 8.616111 5.392294 5.549638 25 C 6.403237 1.322767 1.352568 11.778982 4.116809 26 C 3.743573 7.843605 9.629120 4.830630 6.819561 27 C 2.828296 6.593003 8.676320 4.831228 5.636782 28 C 4.877500 8.717822 10.571928 3.509220 7.924419 29 C 4.213395 7.606933 9.708292 3.509466 6.928195 30 C 5.069972 8.615936 10.612580 2.590977 7.976353 31 C 6.464264 9.754299 11.758140 1.162663 9.295596 32 H 3.327768 4.959210 6.082589 10.933756 2.142264 33 H 2.973349 2.730971 4.162088 9.480826 2.159808 34 H 4.067908 3.300848 3.916562 11.132214 2.193589 35 H 2.788837 5.287387 7.161663 9.302569 2.828823 36 H 4.057100 5.499156 6.959190 11.051059 2.764484 37 H 3.250455 6.381108 7.969305 10.119610 3.498866 38 H 3.788914 1.921114 4.050897 9.739335 1.932030 39 H 5.268638 3.537998 4.939614 11.520414 2.709143 40 H 7.581021 6.051585 5.757982 15.063248 4.726869 41 H 7.571759 5.289483 5.822744 13.982250 4.712028 42 H 6.410503 3.226026 2.152651 12.919196 4.004112 43 H 3.358015 7.318727 8.674582 7.741256 5.824138 44 H 7.105971 2.102384 2.149524 11.944721 4.950608 45 H 4.108460 8.207488 9.828100 5.631447 7.095209 46 H 2.446426 5.910029 8.071817 5.650440 4.878536 47 H 5.844301 9.637753 11.410736 3.492092 8.893824 48 H 4.842047 7.791467 9.956060 3.492745 7.269650 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449978 5.905586 4.275579 2.218705 19 C 4.435441 4.400203 2.450311 4.832725 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111029 5.431394 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579231 7.045050 5.325978 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680397 8.326424 6.619288 4.728364 27 C 5.218689 5.878920 7.078315 5.346735 4.120639 28 C 7.360436 7.819839 9.434185 7.689399 5.975594 29 C 6.581060 7.144660 8.348171 6.620510 5.505771 30 C 7.542275 8.027878 9.448890 7.694525 6.305336 31 C 8.916431 9.353243 10.749411 8.998847 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607372 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615871 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821949 8.582127 6.943243 4.859594 46 H 4.565196 5.319189 6.248895 4.562735 3.713251 47 H 8.300201 8.702544 10.410471 8.673896 6.872184 48 H 7.043917 7.602978 8.609005 6.935622 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286225 6.826508 4.501793 4.967784 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797223 1.469654 9.267082 9.165124 25 C 4.877420 4.314684 7.252681 5.542759 5.040442 26 C 9.117274 9.143840 2.509713 10.483646 10.510479 27 C 8.133879 7.595246 2.481094 9.431004 8.962484 28 C 10.316539 10.141571 3.778457 11.674537 11.520303 29 C 9.454925 8.764042 3.760549 10.735079 10.120863 30 C 10.473376 9.976696 4.270777 11.794211 11.348875 31 C 11.819972 11.195624 5.699072 13.126104 12.557728 32 H 2.736680 3.856220 4.305583 3.967576 4.822948 33 H 4.135617 4.487368 3.628894 5.466150 5.742813 34 H 2.891524 4.123770 4.787403 4.167560 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346992 3.002520 5.342229 4.128559 3.842475 37 H 4.527348 4.630582 4.294437 5.488991 5.574076 38 H 4.015311 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781616 7.099770 4.361679 5.342919 43 H 7.572969 8.328513 2.219775 8.915372 9.581942 44 H 5.763277 4.862502 7.957090 6.323616 5.493068 45 H 9.229249 9.525602 2.744174 10.600411 10.868396 46 H 7.384649 6.650082 2.668756 8.634109 8.002309 47 H 11.240555 11.164884 4.653918 12.608464 12.543404 48 H 9.804365 8.857223 4.628126 11.028209 10.178715 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829459 2.537077 9.800742 0.000000 25 C 2.089262 7.654315 5.589872 7.957169 0.000000 26 C 8.832763 3.023224 11.093419 1.402930 9.031013 27 C 8.047376 3.775618 9.772208 1.402359 7.829110 28 C 9.883700 4.406632 12.200187 2.424391 9.869763 29 C 9.185797 4.956929 11.006873 2.425270 8.778229 30 C 10.048580 5.215271 12.166162 2.801318 9.758603 31 C 11.280644 6.619936 13.437488 4.229632 10.842370 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814181 6.125397 4.662880 3.870505 34 H 2.644239 4.596452 5.107484 6.057195 4.134350 35 H 6.395063 4.866624 5.723293 4.890090 6.515649 36 H 6.130175 5.780577 4.312121 6.390239 6.560754 37 H 6.992284 4.638621 5.929274 5.349259 7.579683 38 H 3.676278 5.656411 5.115815 5.627092 3.138941 39 H 4.673788 7.271880 3.372226 7.419980 4.258827 40 H 5.013293 8.508955 2.162165 9.982550 6.291769 41 H 5.752783 9.428330 2.144642 9.837122 5.505499 42 H 1.081205 6.933261 5.137603 8.217387 3.149046 43 H 7.602572 1.080620 9.816388 2.947119 8.460710 44 H 3.135031 8.473577 6.176471 8.521362 1.081467 45 H 8.944278 2.725135 11.329611 2.165027 9.367671 46 H 7.483553 4.041561 8.876601 2.146432 7.166142 47 H 10.711970 5.065679 13.185173 3.407463 10.756192 48 H 9.546089 5.899337 11.167653 3.408631 8.920547 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702564 5.025441 6.817156 6.259789 7.062592 34 H 7.053615 6.555563 8.283029 7.862046 8.645609 35 H 6.244835 4.653620 7.180616 5.842786 7.012828 36 H 7.699458 6.337520 8.754500 7.578662 8.706209 37 H 6.537405 5.502627 7.626086 6.756059 7.725657 38 H 6.922974 5.327170 7.787108 6.403079 7.564535 39 H 8.795962 7.039756 9.685867 8.116179 9.387707 40 H 11.140769 10.253874 12.380373 11.585394 12.589255 41 H 11.208761 9.502723 12.145384 10.583311 11.865246 42 H 9.154035 8.592019 10.284704 9.786179 10.577732 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592874 8.246422 10.320234 9.076138 10.086523 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382910 3.255849 0.000000 34 H 10.009832 2.600638 1.779359 0.000000 35 H 8.253063 3.058782 4.262312 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031912 2.474114 4.856189 4.871233 1.774238 38 H 8.735366 4.031689 2.595586 3.460930 3.485531 39 H 10.537994 4.316351 4.524812 4.583188 3.536931 40 H 13.947815 4.492464 6.144168 4.647942 6.436520 41 H 13.011058 5.802909 6.595920 6.117684 5.550422 42 H 11.855654 4.892666 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653871 5.377225 5.923068 44 H 11.074505 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856610 7.034451 6.728140 46 H 4.595268 5.568566 4.592383 6.086646 3.763708 47 H 2.674670 8.952494 7.678826 9.101143 8.210643 48 H 2.674656 8.044178 6.784505 8.412396 6.042098 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703718 2.407471 0.000000 40 H 4.931361 6.133362 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394143 7.165906 4.506796 5.344431 4.653012 43 H 6.815865 5.598936 6.651005 8.332533 9.348818 44 H 7.244218 8.325856 3.662486 4.640543 7.107501 45 H 8.026964 6.782045 7.417682 9.289816 11.168913 46 H 5.484480 4.851496 4.468808 6.039691 9.508452 47 H 9.750034 8.557651 8.798339 10.735794 13.276500 48 H 7.809862 7.144100 6.524201 8.104407 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473565 7.597254 0.000000 44 H 5.767380 4.166331 9.282269 0.000000 45 H 11.639418 9.143755 2.246337 10.010932 0.000000 46 H 8.494640 8.087880 4.795981 7.560240 4.296988 47 H 13.190847 11.066344 4.697614 11.212159 2.451832 48 H 10.536131 10.232536 6.345081 9.104577 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969403775 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3517. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3377 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3517. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000481 -0.000002890 -0.000001907 2 9 0.000000334 -0.000002228 -0.000000711 3 9 -0.000000097 0.000001165 -0.000000186 4 8 -0.000000169 0.000001360 0.000000588 5 7 0.000000035 -0.000001027 0.000002554 6 7 0.000000067 -0.000000172 -0.000001351 7 7 -0.000000278 0.000000286 0.000003585 8 7 -0.000000234 -0.000001049 0.000004793 9 7 -0.000000197 0.000002492 -0.000000080 10 6 -0.000000026 0.000000129 0.000000034 11 6 0.000000194 -0.000000428 -0.000001524 12 6 0.000000074 -0.000001273 0.000001206 13 6 -0.000000011 0.000000294 0.000000047 14 6 0.000000031 0.000001017 -0.000002649 15 6 0.000000164 -0.000000992 -0.000001496 16 6 0.000000111 -0.000000802 -0.000000389 17 6 -0.000000275 0.000001779 0.000000271 18 6 0.000000249 -0.000001096 -0.000001324 19 6 0.000000102 -0.000000571 -0.000000438 20 6 -0.000000231 0.000002080 0.000000261 21 6 0.000000000 -0.000001836 0.000003565 22 6 0.000000350 -0.000002502 -0.000001700 23 6 -0.000000142 0.000000877 -0.000000146 24 6 0.000000086 -0.000000311 -0.000001074 25 6 -0.000000226 0.000000101 0.000004754 26 6 0.000000286 -0.000001125 -0.000001136 27 6 -0.000000092 0.000001264 -0.000000735 28 6 0.000000153 -0.000000390 -0.000001058 29 6 -0.000000077 0.000001990 -0.000000388 30 6 0.000000007 0.000001151 -0.000000555 31 6 -0.000000566 0.000001761 -0.000000074 32 1 0.000000271 -0.000001267 -0.000001990 33 1 0.000000093 -0.000001423 0.000001337 34 1 0.000000231 -0.000002384 0.000000809 35 1 -0.000000101 0.000001912 -0.000002256 36 1 -0.000000013 0.000001433 -0.000002687 37 1 0.000000136 0.000000675 -0.000003794 38 1 -0.000000274 0.000001370 0.000001719 39 1 -0.000000364 0.000002677 0.000000616 40 1 0.000000214 -0.000001484 -0.000000758 41 1 -0.000000409 0.000003197 0.000000506 42 1 0.000000151 -0.000002926 0.000003172 43 1 0.000000516 -0.000003461 -0.000001835 44 1 -0.000000450 0.000001025 0.000005634 45 1 0.000000348 -0.000002351 -0.000001487 46 1 -0.000000203 0.000001885 -0.000000623 47 1 0.000000147 -0.000001090 -0.000000993 48 1 -0.000000399 0.000003161 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000038 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 22 23 24 25 26 27 28 29 30 31 32 33 34 92 DE= -2.00D-11 DEPred=-4.13D-12 R= 4.85D+00 Trust test= 4.85D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00183 0.00278 0.00308 0.00475 Eigenvalues --- 0.00555 0.00992 0.01234 0.01496 0.01521 Eigenvalues --- 0.01812 0.01930 0.01962 0.02063 0.02084 Eigenvalues --- 0.02119 0.02139 0.02163 0.02174 0.02187 Eigenvalues --- 0.02207 0.02215 0.02220 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02292 0.02337 0.02472 Eigenvalues --- 0.02520 0.02802 0.02969 0.03917 0.04712 Eigenvalues --- 0.04892 0.04958 0.05545 0.05612 0.05666 Eigenvalues --- 0.05738 0.05892 0.06451 0.06801 0.07131 Eigenvalues --- 0.07486 0.08215 0.08994 0.09431 0.12379 Eigenvalues --- 0.13739 0.14716 0.15067 0.15502 0.15976 Eigenvalues --- 0.15994 0.16001 0.16007 0.16012 0.16038 Eigenvalues --- 0.16062 0.16105 0.16230 0.16821 0.16989 Eigenvalues --- 0.17813 0.18664 0.20352 0.21558 0.21979 Eigenvalues --- 0.22660 0.22827 0.23328 0.23845 0.24068 Eigenvalues --- 0.24231 0.24492 0.24877 0.24960 0.24991 Eigenvalues --- 0.25149 0.25843 0.26061 0.26671 0.27430 Eigenvalues --- 0.28584 0.29348 0.29952 0.30679 0.31513 Eigenvalues --- 0.32004 0.32970 0.34107 0.34455 0.34485 Eigenvalues --- 0.34545 0.34580 0.34801 0.35198 0.35391 Eigenvalues --- 0.35415 0.35430 0.35484 0.35528 0.35588 Eigenvalues --- 0.35640 0.35839 0.35975 0.36106 0.36564 Eigenvalues --- 0.36852 0.41283 0.41982 0.42554 0.42959 Eigenvalues --- 0.43165 0.43965 0.45383 0.45874 0.46328 Eigenvalues --- 0.46580 0.47171 0.47447 0.47677 0.47959 Eigenvalues --- 0.48841 0.49462 0.50092 0.50541 0.52210 Eigenvalues --- 0.53295 0.54393 0.56687 0.57271 0.61553 Eigenvalues --- 0.63406 0.66323 1.26839 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.11644358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48978 0.51022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.376934D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701360 2.561201 2 9 0 -3.564271 -1.136305 1.728141 3 9 0 -6.998719 -1.092935 -1.443949 4 8 0 -0.864809 0.296763 -1.249725 5 7 0 -2.135900 2.031928 0.742687 6 7 0 1.551024 -1.019908 0.226960 7 7 0 -1.833863 2.740148 -0.365690 8 7 0 -3.515705 3.729786 0.759756 9 7 0 8.659675 0.910907 -1.678122 10 6 0 -1.554962 -0.206874 -0.135084 11 6 0 -0.884062 -1.560067 0.255050 12 6 0 -1.434264 0.798761 1.032662 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801536 -2.504381 -0.945374 15 6 0 0.479745 -1.381692 0.865182 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507826 -0.232048 -1.769786 18 6 0 2.650984 -0.965545 1.052782 19 6 0 -5.296977 -1.122480 0.166603 20 6 0 -4.838915 -0.442353 -2.115225 21 6 0 -3.140158 2.632422 1.397431 22 6 0 2.402171 -1.304262 2.359828 23 6 0 -5.712409 -0.884560 -1.134652 24 6 0 3.947840 -0.566668 0.488031 25 6 0 -2.691186 3.746062 -0.312319 26 6 0 5.110773 -0.517911 1.271243 27 6 0 4.033813 -0.223799 -0.869047 28 6 0 6.322886 -0.138956 0.720175 29 6 0 5.241067 0.156673 -1.431937 30 6 0 6.395033 0.201296 -0.638404 31 6 0 7.643431 0.592499 -1.211593 32 1 0 -1.525318 -2.012125 1.017948 33 1 0 -0.377117 1.029843 1.187030 34 1 0 -1.850478 0.392198 1.954322 35 1 0 -0.146614 -2.086709 -1.711477 36 1 0 -1.792525 -2.664957 -1.377568 37 1 0 -0.401284 -3.472326 -0.632993 38 1 0 -1.066616 1.250620 -1.305540 39 1 0 -2.801693 0.105747 -2.519908 40 1 0 -5.984013 -1.469555 0.929076 41 1 0 -5.197451 -0.269596 -3.123653 42 1 0 -3.552841 2.246290 2.319167 43 1 0 3.084787 -1.344027 3.196603 44 1 0 -2.712586 4.514156 -1.073334 45 1 0 5.075970 -0.779043 2.323667 46 1 0 3.135655 -0.260171 -1.475024 47 1 0 7.215965 -0.105120 1.334867 48 1 0 5.296524 0.420091 -2.482848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596226 4.267137 6.292364 0.000000 5 N 5.057321 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332292 8.711795 3.122574 4.813843 7 N 5.913822 4.733427 6.521572 2.773214 1.349556 8 N 7.137519 4.961751 6.344001 4.780263 2.187893 9 N 9.346055 12.853737 15.787828 9.553873 11.120316 10 C 3.849572 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080688 6.375409 2.818341 5.020775 15 C 1.747011 4.142339 7.832170 3.016267 4.302256 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254171 9.968283 4.388138 5.656435 19 C 6.530144 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647152 21 C 5.939214 3.806907 6.069614 4.199994 1.340827 22 C 1.710502 6.002138 10.143476 5.124969 5.859983 23 C 7.489819 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635062 11.128192 5.189113 6.620381 25 C 7.055326 5.363139 6.576573 4.013981 2.087973 26 C 4.698443 8.709049 12.423474 6.536555 7.700345 27 C 4.972833 8.081394 11.081637 4.940890 6.763974 28 C 6.072931 9.988322 13.529918 7.465475 8.732944 29 C 6.289789 9.444144 12.303416 6.110201 7.916137 30 C 6.761423 10.323635 13.480228 7.286161 8.833768 31 C 8.185746 11.715092 14.740666 8.513463 10.076035 32 H 2.767337 2.329971 6.071571 3.302965 4.099140 33 H 3.258778 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344939 3.353590 2.058699 35 H 4.382844 4.941115 6.928961 2.531789 5.190698 36 H 4.786446 3.888610 5.438761 3.106250 5.164699 37 H 3.829636 4.586549 7.060120 3.847238 5.932807 38 H 5.193098 4.597707 6.379754 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324086 3.846814 40 H 6.933470 2.569963 2.608202 5.837234 5.206063 41 H 8.351480 5.192145 2.596894 4.754383 5.442306 42 H 5.844861 3.433859 6.097994 4.874748 2.130485 43 H 2.445343 6.812452 11.102922 6.169386 6.683887 44 H 7.989766 6.364066 7.067373 4.607797 3.129209 45 H 4.428954 8.668105 12.652730 7.015650 7.900135 46 H 4.904740 7.477759 10.168579 4.045324 6.161271 47 H 6.771441 10.836581 14.517398 8.493558 9.611193 48 H 7.113938 9.933201 12.431475 6.284730 8.260933 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965286 2.252688 0.000000 9 N 7.608567 10.732331 12.732996 0.000000 10 C 3.230983 2.969158 4.488044 10.390823 0.000000 11 C 2.494435 4.447391 5.929824 10.046183 1.559950 12 C 3.587290 2.425706 3.605244 10.452201 1.545800 13 C 4.669465 3.409329 4.386213 11.829865 1.533406 14 C 3.018703 5.376507 7.009924 10.085417 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519587 4.296014 4.660023 12.929100 2.574573 17 C 5.495423 3.688846 4.700508 12.221408 2.546873 18 C 1.376535 5.988161 7.756291 6.861725 4.435830 19 C 6.849036 5.215016 5.202812 14.224128 3.864198 20 C 6.830133 4.713759 5.236712 13.573294 3.841973 21 C 6.059431 2.196954 1.323584 12.314978 3.594864 22 C 2.313965 6.459852 7.932410 7.769708 4.804971 23 C 7.391195 5.364040 5.450365 14.493993 4.329291 24 C 2.453225 6.715055 8.616139 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779030 4.116809 26 C 3.743573 7.843625 9.629157 4.830630 6.819569 27 C 2.828296 6.593024 8.676350 4.831227 5.636789 28 C 4.877500 8.717850 10.571973 3.509220 7.924429 29 C 4.213395 7.606962 9.708332 3.509466 6.928204 30 C 5.069972 8.615967 10.612626 2.590977 7.976363 31 C 6.464264 9.754334 11.758192 1.162663 9.295606 32 H 3.327768 4.959209 6.082586 10.933754 2.142264 33 H 2.973372 2.730969 4.162089 9.480868 2.159808 34 H 4.067928 3.300848 3.916562 11.132251 2.193589 35 H 2.788830 5.287390 7.161660 9.302555 2.828823 36 H 4.057094 5.499161 6.959184 11.051046 2.764485 37 H 3.250443 6.381110 7.969303 10.119585 3.498866 38 H 3.788917 1.921114 4.050895 9.739351 1.932030 39 H 5.268636 3.537996 4.939602 11.520410 2.709143 40 H 7.581024 6.051591 5.757982 15.063255 4.726869 41 H 7.571756 5.289484 5.822731 13.982242 4.712028 42 H 6.410524 3.226026 2.152651 12.919254 4.004108 43 H 3.358015 7.318711 8.674577 7.741256 5.824133 44 H 7.105983 2.102384 2.149524 11.944768 4.950609 45 H 4.108460 8.207505 9.828135 5.631447 7.095216 46 H 2.446427 5.910046 8.071840 5.650440 4.878542 47 H 5.844301 9.637782 11.410785 3.492092 8.893834 48 H 4.842047 7.791498 9.956101 3.492745 7.269659 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813410 4.486564 17 C 3.570397 3.635374 1.396259 3.628658 4.915837 18 C 3.672381 4.449992 5.905588 4.275575 2.218705 19 C 4.435440 4.400202 2.450311 4.832715 5.824579 20 C 4.744297 4.800126 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609348 6.111026 5.431399 22 C 3.910863 4.571904 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174584 6.526043 24 C 4.938461 5.579253 7.045054 5.325970 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680422 8.326430 6.619279 4.728364 27 C 5.218688 5.878944 7.078317 5.346726 4.120639 28 C 7.360435 7.819868 9.434192 7.689388 5.975594 29 C 6.581059 7.144688 8.348174 6.620499 5.505771 30 C 7.542274 8.027909 9.448896 7.694513 6.305336 31 C 8.916430 9.353275 10.749417 8.998834 7.715492 32 H 1.094339 2.812399 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124556 35 H 2.165274 4.185006 3.537875 1.091003 2.743819 36 H 2.170606 4.234962 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718729 38 H 3.220052 2.409674 2.727011 3.781538 3.745976 39 H 3.762000 3.869223 2.130359 3.645896 4.943596 40 H 5.145094 5.084899 3.426300 5.607360 6.464670 41 H 5.629057 5.707707 3.426358 5.391033 7.026957 42 H 5.086385 2.870332 3.919237 6.387158 5.615877 43 H 4.944812 5.449404 7.188716 5.797060 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821972 8.582134 6.943234 4.859594 46 H 4.565196 5.319209 6.248894 4.562728 3.713251 47 H 8.300200 8.702574 10.410479 8.673885 6.872184 48 H 7.043917 7.603006 8.609008 6.935611 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640175 6.814385 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286214 6.826527 4.501788 4.967773 22 C 6.654407 7.289130 1.372955 8.007507 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797221 1.469654 9.267087 9.165122 25 C 4.877424 4.314680 7.252690 5.542762 5.040439 26 C 9.117284 9.143840 2.509713 10.483654 10.510479 27 C 8.133883 7.595243 2.481094 9.431005 8.962479 28 C 10.316549 10.141572 3.778457 11.674545 11.520302 29 C 9.454930 8.764039 3.760549 10.735080 10.120858 30 C 10.473383 9.976694 4.270777 11.794216 11.348871 31 C 11.819980 11.195623 5.699072 13.126109 12.557724 32 H 2.736682 3.856226 4.305582 3.967578 4.822954 33 H 4.135617 4.487367 3.628911 5.466149 5.742812 34 H 2.891524 4.123768 4.787421 4.167559 5.117465 35 H 4.548026 3.839389 4.089583 5.566252 4.988448 36 H 3.346979 3.002522 5.342226 4.128545 3.842473 37 H 4.527341 4.630583 4.294430 5.488984 5.574075 38 H 4.015313 2.893672 4.928856 5.069001 4.213311 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410888 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676721 4.781603 7.099793 4.361669 5.342904 43 H 7.572973 8.328509 2.219775 8.915378 9.581941 44 H 5.763281 4.862500 7.957095 6.323621 5.493068 45 H 9.229260 9.525603 2.744174 10.600421 10.868398 46 H 7.384650 6.650076 2.668756 8.634107 8.002301 47 H 11.240566 11.164886 4.653918 12.608473 12.543405 48 H 9.804369 8.857218 4.628125 11.028209 10.178707 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039551 8.844995 0.000000 24 C 7.829489 2.537077 9.800743 0.000000 25 C 2.089262 7.654307 5.589872 7.957189 0.000000 26 C 8.832801 3.023225 11.093422 1.402930 9.031040 27 C 8.047408 3.775618 9.772205 1.402359 7.829134 28 C 9.883745 4.406632 12.200190 2.424391 9.869797 29 C 9.185836 4.956929 11.006870 2.425270 8.778263 30 C 10.048625 5.215271 12.166162 2.801318 9.758641 31 C 11.280694 6.619936 13.437487 4.229631 10.842414 32 H 4.931889 4.210330 4.841159 5.685562 6.023751 33 H 3.201081 3.814177 6.125396 4.662907 3.870504 34 H 2.644240 4.596459 5.107482 6.057221 4.134350 35 H 6.395061 4.866626 5.723282 4.890083 6.515650 36 H 6.130168 5.780579 4.312112 6.390232 6.560755 37 H 6.992281 4.638625 5.929269 5.349245 7.579683 38 H 3.676276 5.656397 5.115818 5.627095 3.138940 39 H 4.673776 7.271874 3.372226 7.419976 4.258820 40 H 5.013290 8.508963 2.162165 9.982556 6.291774 41 H 5.752770 9.428327 2.144642 9.837117 5.505494 42 H 1.081205 6.933271 5.137589 8.217421 3.149046 43 H 7.602572 1.080620 9.816391 2.947119 8.460697 44 H 3.135031 8.473566 6.176474 8.521379 1.081467 45 H 8.944315 2.725135 11.329617 2.165027 9.367695 46 H 7.483577 4.041561 8.876595 2.146432 7.166161 47 H 10.712018 5.065679 13.185177 3.407463 10.756229 48 H 9.546128 5.899337 11.167647 3.408630 8.920582 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702593 5.025473 6.817191 6.259825 7.062629 34 H 7.053645 6.555589 8.283062 7.862076 8.645642 35 H 6.244827 4.653610 7.180606 5.842775 7.012817 36 H 7.699450 6.337512 8.754490 7.578653 8.706198 37 H 6.537389 5.502612 7.626066 6.756040 7.725636 38 H 6.922979 5.327177 7.787117 6.403090 7.564546 39 H 8.795959 7.039751 9.685864 8.116174 9.387703 40 H 11.140779 10.253876 12.380383 11.585397 12.589262 41 H 11.208758 9.502715 12.145380 10.583302 11.865239 42 H 9.154079 8.592053 10.284754 9.786221 10.577781 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592897 8.246444 10.320266 9.076170 10.086558 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382950 3.255845 0.000000 34 H 10.009867 2.600634 1.779359 0.000000 35 H 8.253050 3.058782 4.262320 4.741963 0.000000 36 H 9.983778 2.497215 4.715092 4.522283 1.776201 37 H 9.031889 2.474115 4.856191 4.871233 1.774238 38 H 8.735380 4.031689 2.595584 3.460929 3.485535 39 H 10.537990 4.316358 4.524810 4.583186 3.536929 40 H 13.947822 4.492465 6.144168 4.647942 6.436507 41 H 13.011051 5.802916 6.595919 6.117682 5.550414 42 H 11.855708 4.892660 3.584229 2.543385 6.828130 43 H 6.630502 5.142563 4.653861 5.377228 5.923072 44 H 11.074547 6.955243 4.764881 5.186566 7.110756 45 H 4.579416 6.841227 5.856635 7.034480 6.728132 46 H 4.595268 5.568565 4.592411 6.086668 3.763700 47 H 2.674669 8.952493 7.678861 9.101178 8.210632 48 H 2.674656 8.044176 6.784542 8.412425 6.042087 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982949 4.816763 0.000000 39 H 3.162304 4.703724 2.407471 0.000000 40 H 4.931345 6.133352 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394131 7.165900 4.506793 5.344417 4.653004 43 H 6.815869 5.598943 6.650987 8.332526 9.348827 44 H 7.244221 8.325857 3.662486 4.640537 7.107508 45 H 8.026957 6.782030 7.417685 9.289815 11.168926 46 H 5.484474 4.851483 4.468814 6.039684 9.508451 47 H 9.750024 8.557630 8.798348 10.735792 13.276512 48 H 7.809852 7.144081 6.524215 8.104401 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217613 0.000000 43 H 10.473563 7.597261 0.000000 44 H 5.767377 4.166331 9.282252 0.000000 45 H 11.639417 9.143798 2.246338 10.010953 0.000000 46 H 8.494630 8.087906 4.795981 7.560257 4.296988 47 H 13.190844 11.066399 4.697615 11.212193 2.451832 48 H 10.536120 10.232576 6.345081 9.104611 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966018518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 3.52D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000428 -0.000002901 -0.000001940 2 9 0.000000288 -0.000002224 -0.000000725 3 9 -0.000000135 0.000001162 -0.000000188 4 8 -0.000000196 0.000001345 0.000000556 5 7 -0.000000006 -0.000001018 0.000002724 6 7 0.000000102 -0.000000150 -0.000001220 7 7 -0.000000273 0.000000270 0.000003451 8 7 -0.000000075 -0.000001107 0.000004803 9 7 -0.000000313 0.000002478 -0.000000011 10 6 0.000000017 -0.000000005 0.000000074 11 6 0.000000122 -0.000000347 -0.000001549 12 6 0.000000078 -0.000001283 0.000001209 13 6 -0.000000058 0.000000332 -0.000000015 14 6 0.000000034 0.000000991 -0.000002642 15 6 0.000000260 -0.000000979 -0.000001547 16 6 0.000000127 -0.000000821 -0.000000325 17 6 -0.000000229 0.000001757 0.000000316 18 6 0.000000181 -0.000001030 -0.000001376 19 6 0.000000093 -0.000000554 -0.000000455 20 6 -0.000000274 0.000002062 0.000000266 21 6 -0.000000008 -0.000001820 0.000003543 22 6 0.000000426 -0.000002579 -0.000001727 23 6 -0.000000079 0.000000910 -0.000000152 24 6 0.000000094 -0.000000326 -0.000001065 25 6 -0.000000339 0.000000169 0.000004774 26 6 0.000000171 -0.000001140 -0.000001186 27 6 -0.000000109 0.000001236 -0.000000697 28 6 0.000000079 -0.000000435 -0.000000870 29 6 -0.000000248 0.000001952 -0.000000417 30 6 -0.000000108 0.000001141 -0.000000546 31 6 -0.000000126 0.000001885 -0.000000297 32 1 0.000000262 -0.000001291 -0.000001977 33 1 0.000000099 -0.000001397 0.000001333 34 1 0.000000227 -0.000002381 0.000000817 35 1 -0.000000093 0.000001930 -0.000002253 36 1 -0.000000018 0.000001431 -0.000002692 37 1 0.000000142 0.000000676 -0.000003799 38 1 -0.000000266 0.000001397 0.000001675 39 1 -0.000000342 0.000002659 0.000000604 40 1 0.000000218 -0.000001474 -0.000000753 41 1 -0.000000407 0.000003194 0.000000510 42 1 0.000000159 -0.000002898 0.000003167 43 1 0.000000525 -0.000003464 -0.000001845 44 1 -0.000000449 0.000001007 0.000005636 45 1 0.000000366 -0.000002333 -0.000001463 46 1 -0.000000183 0.000001864 -0.000000606 47 1 0.000000197 -0.000001056 -0.000000984 48 1 -0.000000365 0.000003168 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001524 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 0.000000020 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 93 DE= -5.32D-11 DEPred=-7.38D-12 R= 7.21D+00 Trust test= 7.21D+00 RLast= 5.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00184 0.00286 0.00309 0.00483 Eigenvalues --- 0.00569 0.00996 0.01238 0.01500 0.01526 Eigenvalues --- 0.01814 0.01940 0.01967 0.02063 0.02084 Eigenvalues --- 0.02119 0.02139 0.02164 0.02175 0.02187 Eigenvalues --- 0.02210 0.02215 0.02220 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02292 0.02341 0.02472 Eigenvalues --- 0.02520 0.02818 0.02956 0.03920 0.04670 Eigenvalues --- 0.04903 0.04964 0.05549 0.05612 0.05667 Eigenvalues --- 0.05765 0.05893 0.06480 0.06800 0.07135 Eigenvalues --- 0.07488 0.08225 0.09000 0.09429 0.12390 Eigenvalues --- 0.13716 0.14702 0.15069 0.15496 0.15974 Eigenvalues --- 0.15994 0.16002 0.16006 0.16012 0.16038 Eigenvalues --- 0.16062 0.16106 0.16230 0.16820 0.17012 Eigenvalues --- 0.17869 0.18677 0.20358 0.21549 0.21974 Eigenvalues --- 0.22662 0.22812 0.23327 0.23883 0.24073 Eigenvalues --- 0.24206 0.24486 0.24886 0.24962 0.24989 Eigenvalues --- 0.25160 0.25847 0.26058 0.26671 0.27443 Eigenvalues --- 0.28581 0.29354 0.29919 0.30703 0.31621 Eigenvalues --- 0.31985 0.32960 0.34103 0.34454 0.34484 Eigenvalues --- 0.34546 0.34575 0.34801 0.35209 0.35397 Eigenvalues --- 0.35416 0.35432 0.35492 0.35526 0.35591 Eigenvalues --- 0.35644 0.35842 0.35975 0.36111 0.36542 Eigenvalues --- 0.36859 0.41314 0.42001 0.42568 0.42961 Eigenvalues --- 0.43169 0.43962 0.45412 0.45877 0.46287 Eigenvalues --- 0.46558 0.47175 0.47419 0.47681 0.47963 Eigenvalues --- 0.48840 0.49452 0.50084 0.50580 0.52265 Eigenvalues --- 0.53298 0.54378 0.56696 0.57268 0.61519 Eigenvalues --- 0.63405 0.66309 1.26855 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.00177963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.96730 0.03270 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 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0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 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1.39077 -0.00000 -0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 -0.98479 D11 1.10153 0.00000 0.00000 0.00001 0.00001 1.10153 D12 -3.12226 0.00000 0.00000 0.00001 0.00001 -3.12226 D13 2.11188 0.00000 0.00000 0.00001 0.00001 2.11189 D14 -2.08498 0.00000 0.00000 0.00001 0.00001 -2.08498 D15 -0.02559 0.00000 0.00000 0.00001 0.00001 -0.02558 D16 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 -0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 -0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 -0.00000 0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 -0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13755 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00001 0.00001 -0.92398 D31 1.24451 0.00000 0.00000 0.00001 0.00001 1.24452 D32 -2.99043 0.00000 0.00000 0.00001 0.00001 -2.99042 D33 -2.99452 0.00000 0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 0.00000 0.00001 0.00001 -0.82601 D35 1.22222 0.00000 0.00000 0.00001 0.00001 1.22223 D36 1.17262 0.00000 0.00000 0.00001 0.00001 1.17263 D37 -2.94207 0.00000 0.00000 0.00001 0.00001 -2.94206 D38 -0.89383 0.00000 0.00000 0.00001 0.00001 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12694 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 0.00000 0.00000 0.00003 0.00003 1.91791 D64 -1.25101 0.00000 0.00000 0.00002 0.00003 -1.25099 D65 -2.18515 0.00000 0.00000 0.00003 0.00003 -2.18512 D66 0.92914 0.00000 0.00000 0.00003 0.00003 0.92917 D67 -0.12003 0.00000 0.00000 0.00003 0.00003 -0.12000 D68 2.99426 0.00000 0.00000 0.00002 0.00003 2.99429 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 -0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11891 -0.00000 -0.00000 0.00001 0.00001 -3.11890 D90 0.02293 -0.00000 -0.00000 0.00001 0.00001 0.02293 D91 0.02153 -0.00000 -0.00000 0.00001 0.00001 0.02154 D92 -3.11982 0.00000 -0.00000 0.00001 0.00001 -3.11981 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 -0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000035 0.000004 NO Predicted change in Energy=-6.072534D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701415 2.561189 2 9 0 -3.564264 -1.136278 1.728155 3 9 0 -6.998735 -1.092912 -1.443911 4 8 0 -0.864811 0.296733 -1.249747 5 7 0 -2.135870 2.031927 0.742661 6 7 0 1.551017 -1.019916 0.226960 7 7 0 -1.833841 2.740132 -0.365727 8 7 0 -3.515654 3.729802 0.759734 9 7 0 8.659651 0.910990 -1.678090 10 6 0 -1.554959 -0.206888 -0.135096 11 6 0 -0.884069 -1.560083 0.255045 12 6 0 -1.434242 0.798756 1.032640 13 6 0 -3.029956 -0.450574 -0.476175 14 6 0 -0.801548 -2.504404 -0.945375 15 6 0 0.479739 -1.381715 0.865177 16 6 0 -3.962326 -0.899060 0.459807 17 6 0 -3.507835 -0.232064 -1.769784 18 6 0 2.650978 -0.965566 1.052781 19 6 0 -5.296982 -1.122454 0.166629 20 6 0 -4.838929 -0.442361 -2.115211 21 6 0 -3.140110 2.632439 1.397414 22 6 0 2.402168 -1.304310 2.359821 23 6 0 -5.712420 -0.884547 -1.134626 24 6 0 3.947831 -0.566671 0.488036 25 6 0 -2.691151 3.746056 -0.312354 26 6 0 5.110766 -0.517932 1.271246 27 6 0 4.033797 -0.223763 -0.869032 28 6 0 6.322876 -0.138957 0.720184 29 6 0 5.241048 0.156731 -1.431915 30 6 0 6.395017 0.201335 -0.638386 31 6 0 7.643410 0.592562 -1.211567 32 1 0 -1.525327 -2.012134 1.017945 33 1 0 -0.377092 1.029829 1.186997 34 1 0 -1.850452 0.392205 1.954307 35 1 0 -0.146622 -2.086740 -1.711479 36 1 0 -1.792538 -2.664974 -1.377569 37 1 0 -0.401305 -3.472350 -0.632989 38 1 0 -1.066613 1.250592 -1.305570 39 1 0 -2.801704 0.105715 -2.519915 40 1 0 -5.984015 -1.469513 0.929111 41 1 0 -5.197470 -0.269613 -3.123639 42 1 0 -3.552785 2.246322 2.319161 43 1 0 3.084785 -1.344088 3.196594 44 1 0 -2.712553 4.514143 -1.073376 45 1 0 5.075969 -0.779096 2.323662 46 1 0 3.135637 -0.260121 -1.475006 47 1 0 7.215957 -0.105135 1.334873 48 1 0 5.296499 0.420180 -2.482819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057348 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711796 3.122571 4.813816 7 N 5.913854 4.733420 6.521568 2.773212 1.349556 8 N 7.137544 4.961747 6.344011 4.780266 2.187893 9 N 9.346055 12.853712 15.787827 9.553856 11.120243 10 C 3.849585 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655268 2.960590 6.377719 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917913 4.080702 6.375419 2.818336 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388144 5.656416 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939236 3.806905 6.069626 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124985 5.859989 23 C 7.489815 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635045 11.128191 5.189111 6.620344 25 C 7.055356 5.363132 6.576573 4.013982 2.087973 26 C 4.698443 8.709034 12.423473 6.536559 7.700319 27 C 4.972832 8.081374 11.081636 4.940873 6.763910 28 C 6.072932 9.988303 13.529917 7.465474 8.732904 29 C 6.289788 9.444122 12.303415 6.110180 7.916063 30 C 6.761423 10.323614 13.480227 7.286149 8.833707 31 C 8.185746 11.715068 14.740665 8.513448 10.075966 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258812 3.891393 7.434639 2.590950 2.072422 34 H 3.393696 2.307500 6.344941 3.353590 2.058699 35 H 4.382833 4.941127 6.928978 2.531785 5.190696 36 H 4.786436 3.888630 5.438774 3.106240 5.164701 37 H 3.829614 4.586561 7.060127 3.847235 5.932807 38 H 5.193124 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933462 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754382 5.442312 42 H 5.844877 3.433861 6.098013 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169405 6.683899 44 H 7.989798 6.364059 7.067370 4.607798 3.129209 45 H 4.428955 8.668093 12.652729 7.015663 7.900129 46 H 4.904738 7.477738 10.168579 4.045295 6.161195 47 H 6.771441 10.836563 14.517397 8.493561 9.611161 48 H 7.113937 9.933176 12.431474 6.284700 8.260845 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608567 10.732261 12.732900 0.000000 10 C 3.230973 2.969157 4.488047 10.390801 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559949 12 C 3.587263 2.425707 3.605244 10.452144 1.545800 13 C 4.669460 3.409325 4.386219 11.829850 1.533406 14 C 3.018714 5.376503 7.009928 10.085439 2.550052 15 C 1.298405 4.884404 6.488597 8.867675 2.553579 16 C 5.519581 4.296007 4.660025 12.929083 2.574573 17 C 5.495423 3.688846 4.700522 12.221403 2.546873 18 C 1.376535 5.988152 7.756268 6.861725 4.435826 19 C 6.849032 5.215009 5.202816 14.224116 3.864199 20 C 6.830134 4.713758 5.236726 13.573293 3.841973 21 C 6.059401 2.196954 1.323584 12.314889 3.594867 22 C 2.313965 6.459868 7.932413 7.769708 4.804977 23 C 7.391194 5.364036 5.450375 14.493989 4.329291 24 C 2.453224 6.715027 8.616096 5.392294 5.549634 25 C 6.403228 1.322767 1.352568 11.778945 4.116809 26 C 3.743573 7.843610 9.629123 4.830630 6.819563 27 C 2.828296 6.592963 8.676276 4.831228 5.636767 28 C 4.877499 8.717820 10.571922 3.509220 7.924418 29 C 4.213395 7.606890 9.708243 3.509466 6.928180 30 C 5.069972 8.615911 10.612550 2.590977 7.976344 31 C 6.464264 9.754270 11.758104 1.162663 9.295585 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973337 2.730971 4.162088 9.480800 2.159808 34 H 4.067899 3.300848 3.916562 11.132192 2.193589 35 H 2.788841 5.287386 7.161664 9.302576 2.828824 36 H 4.057103 5.499155 6.959192 11.051067 2.764484 37 H 3.250462 6.381107 7.969306 10.119626 3.498866 38 H 3.788909 1.921113 4.050897 9.739317 1.932030 39 H 5.268638 3.537999 4.939618 11.520408 2.709143 40 H 7.581019 6.051584 5.757983 15.063241 4.726869 41 H 7.571759 5.289484 5.822749 13.982247 4.712028 42 H 6.410492 3.226026 2.152651 12.919161 4.004113 43 H 3.358015 7.318734 8.674587 7.741256 5.824141 44 H 7.105963 2.102384 2.149524 11.944682 4.950608 45 H 4.108460 8.207512 9.828124 5.631447 7.095218 46 H 2.446426 5.909969 8.071755 5.650440 4.878513 47 H 5.844301 9.637761 11.410741 3.492092 8.893826 48 H 4.842047 7.791406 9.955993 3.492745 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905585 4.275580 2.218705 19 C 4.435441 4.400203 2.450311 4.832728 5.824577 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609355 6.111031 5.431393 22 C 3.910863 4.571907 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526042 24 C 4.938462 5.579219 7.045047 5.325981 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680399 8.326426 6.619285 4.728363 27 C 5.218688 5.878890 7.078304 5.346749 4.120639 28 C 7.360435 7.819834 9.434185 7.689398 5.975593 29 C 6.581059 7.144629 8.348159 6.620523 5.505770 30 C 7.542274 8.027860 9.448884 7.694532 6.305335 31 C 8.916430 9.353221 10.749403 8.998854 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084899 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919248 6.387167 5.615869 43 H 4.944812 5.449411 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821964 8.582134 6.943234 4.859594 46 H 4.565196 5.319145 6.248878 4.562756 3.713250 47 H 8.300200 8.702546 10.410474 8.673893 6.872183 48 H 7.043917 7.602937 8.608989 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286228 6.826501 4.501794 4.967788 22 C 6.654402 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917188 7.797221 1.469654 9.267079 9.165123 25 C 4.877420 4.314686 7.252676 5.542759 5.040444 26 C 9.117275 9.143843 2.509713 10.483646 10.510482 27 C 8.133869 7.595238 2.481094 9.430995 8.962478 28 C 10.316537 10.141572 3.778457 11.674536 11.520304 29 C 9.454914 8.764032 3.760549 10.735070 10.120856 30 C 10.473369 9.976691 4.270777 11.794206 11.348871 31 C 11.819964 11.195619 5.699072 13.126098 12.557723 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628887 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167560 5.117467 35 H 4.548040 3.839398 4.089587 5.566268 4.988459 36 H 3.346996 3.002520 5.342230 4.128564 3.842476 37 H 4.527350 4.630581 4.294441 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781620 7.099762 4.361682 5.342924 43 H 7.572968 8.328515 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957086 6.323615 5.493070 45 H 9.229254 9.525609 2.744174 10.600415 10.868403 46 H 7.384634 6.650067 2.668756 8.634098 8.002298 47 H 11.240555 11.164888 4.653918 12.608464 12.543408 48 H 9.804351 8.857208 4.628125 11.028197 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039563 8.844992 0.000000 24 C 7.829444 2.537077 9.800740 0.000000 25 C 2.089262 7.654320 5.589873 7.957155 0.000000 26 C 8.832764 3.023225 11.093420 1.402929 9.031018 27 C 8.047336 3.775618 9.772201 1.402359 7.829066 28 C 9.883693 4.406632 12.200187 2.424391 9.869759 29 C 9.185753 4.956929 11.006865 2.425270 8.778181 30 C 10.048552 5.215271 12.166158 2.801318 9.758575 31 C 11.280612 6.619936 13.437483 4.229631 10.842336 32 H 4.931894 4.210328 4.841152 5.685563 6.023752 33 H 3.201079 3.814185 6.125397 4.662866 3.870505 34 H 2.644239 4.596453 5.107484 6.057183 4.134350 35 H 6.395064 4.866621 5.723297 4.890093 6.515650 36 H 6.130177 5.780575 4.312124 6.390242 6.560754 37 H 6.992285 4.638617 5.929275 5.349266 7.579683 38 H 3.676278 5.656417 5.115814 5.627087 3.138941 39 H 4.673791 7.271883 3.372226 7.419979 4.258830 40 H 5.013294 8.508953 2.162165 9.982546 6.291768 41 H 5.752787 9.428331 2.144642 9.837122 5.505502 42 H 1.081205 6.933261 5.137607 8.217371 3.149046 43 H 7.602575 1.080620 9.816387 2.947119 8.460717 44 H 3.135031 8.473583 6.176471 8.521349 1.081467 45 H 8.944298 2.725136 11.329616 2.165027 9.367696 46 H 7.483496 4.041560 8.876591 2.146432 7.166078 47 H 10.711973 5.065679 13.185175 3.407462 10.756199 48 H 9.546030 5.899337 11.167642 3.408630 8.920478 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702565 5.025405 6.817151 6.259752 7.062569 34 H 7.053614 6.555535 8.283023 7.862017 8.645591 35 H 6.244832 4.653633 7.180616 5.842799 7.012834 36 H 7.699455 6.337531 8.754500 7.578674 8.706214 37 H 6.537402 5.502651 7.626087 6.756083 7.725670 38 H 6.922981 5.327144 7.787109 6.403052 7.564522 39 H 8.795966 7.039748 9.685869 8.116169 9.387703 40 H 11.140769 10.253866 12.380371 11.585385 12.589249 41 H 11.208765 9.502718 12.145387 10.583305 11.865244 42 H 9.154035 8.591980 10.284696 9.786137 10.577704 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592881 8.246378 10.320232 9.076088 10.086494 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382885 3.255850 0.000000 34 H 10.009811 2.600639 1.779359 0.000000 35 H 8.253070 3.058782 4.262309 4.741960 0.000000 36 H 9.983797 2.497216 4.715088 4.522289 1.776201 37 H 9.031927 2.474114 4.856187 4.871233 1.774238 38 H 8.735350 4.031689 2.595586 3.460929 3.485531 39 H 10.537989 4.316349 4.524812 4.583189 3.536932 40 H 13.947809 4.492463 6.144168 4.647942 6.436524 41 H 13.011055 5.802907 6.595921 6.117685 5.550425 42 H 11.855621 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142561 4.653876 5.377226 5.923065 44 H 11.074469 6.955244 4.764883 5.186566 7.110755 45 H 4.579416 6.841227 5.856628 7.034463 6.728131 46 H 4.595268 5.568567 4.592331 6.086608 3.763732 47 H 2.674670 8.952494 7.678829 9.101144 8.210639 48 H 2.674656 8.044179 6.784457 8.412359 6.042117 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407471 0.000000 40 H 4.931367 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344434 4.653014 43 H 6.815863 5.598931 6.651012 8.332537 9.348815 44 H 7.244217 8.325856 3.662486 4.640545 7.107500 45 H 8.026957 6.782030 7.417700 9.289826 11.168916 46 H 5.484498 4.851532 4.468765 6.039676 9.508441 47 H 9.750031 8.557646 8.798347 10.735799 13.276499 48 H 7.809878 7.144133 6.524162 8.104392 11.935753 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473567 7.597255 0.000000 44 H 5.767383 4.166331 9.282277 0.000000 45 H 11.639425 9.143772 2.246339 10.010961 0.000000 46 H 8.494631 8.087828 4.795980 7.560174 4.296988 47 H 13.190851 11.066345 4.697616 11.212168 2.451832 48 H 10.536122 10.232480 6.345081 9.104504 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973127145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3195 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 394. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2530 2083. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000550 -0.000002856 -0.000001997 2 9 0.000000346 -0.000002239 -0.000000633 3 9 -0.000000117 0.000001163 -0.000000197 4 8 -0.000000206 0.000001363 0.000000600 5 7 -0.000000106 -0.000000929 0.000002634 6 7 -0.000000033 -0.000000201 -0.000001427 7 7 -0.000000224 0.000000162 0.000003668 8 7 -0.000000352 -0.000001089 0.000004973 9 7 -0.000000316 0.000002437 -0.000000023 10 6 -0.000000102 0.000000097 0.000000135 11 6 0.000000184 -0.000000406 -0.000001535 12 6 0.000000080 -0.000001271 0.000001218 13 6 -0.000000052 0.000000273 0.000000010 14 6 0.000000029 0.000001031 -0.000002642 15 6 0.000000043 -0.000001020 -0.000001469 16 6 0.000000140 -0.000000743 -0.000000634 17 6 -0.000000160 0.000001773 0.000000429 18 6 0.000000343 -0.000001085 -0.000001189 19 6 0.000000115 -0.000000581 -0.000000419 20 6 -0.000000201 0.000002099 0.000000222 21 6 0.000000160 -0.000001940 0.000003493 22 6 0.000000320 -0.000002536 -0.000001623 23 6 -0.000000186 0.000000846 -0.000000050 24 6 0.000000137 -0.000000289 -0.000001106 25 6 -0.000000161 0.000000141 0.000004625 26 6 0.000000312 -0.000001105 -0.000001140 27 6 -0.000000144 0.000001235 -0.000000711 28 6 0.000000103 -0.000000412 -0.000000920 29 6 -0.000000193 0.000001966 -0.000000470 30 6 -0.000000126 0.000001094 -0.000000430 31 6 -0.000000152 0.000001905 -0.000000278 32 1 0.000000307 -0.000001264 -0.000002009 33 1 0.000000054 -0.000001418 0.000001335 34 1 0.000000264 -0.000002344 0.000000759 35 1 -0.000000106 0.000001902 -0.000002255 36 1 0.000000006 0.000001431 -0.000002685 37 1 0.000000141 0.000000667 -0.000003806 38 1 -0.000000239 0.000001393 0.000001671 39 1 -0.000000386 0.000002674 0.000000613 40 1 0.000000216 -0.000001484 -0.000000772 41 1 -0.000000429 0.000003202 0.000000478 42 1 0.000000162 -0.000002889 0.000003112 43 1 0.000000516 -0.000003461 -0.000001862 44 1 -0.000000464 0.000001077 0.000005597 45 1 0.000000336 -0.000002325 -0.000001490 46 1 -0.000000202 0.000001864 -0.000000640 47 1 0.000000163 -0.000001061 -0.000001006 48 1 -0.000000367 0.000003149 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005597 RMS 0.000001525 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 0.000000043 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 94 DE= 3.77D-11 DEPred=-6.07D-12 R=-6.22D+00 Trust test=-6.22D+00 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00042 0.00182 0.00284 0.00309 0.00479 Eigenvalues --- 0.00561 0.00993 0.01239 0.01497 0.01530 Eigenvalues --- 0.01813 0.01944 0.01965 0.02064 0.02084 Eigenvalues --- 0.02119 0.02139 0.02164 0.02174 0.02188 Eigenvalues --- 0.02209 0.02215 0.02221 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02292 0.02345 0.02472 Eigenvalues --- 0.02520 0.02819 0.02979 0.03917 0.04661 Eigenvalues --- 0.04906 0.04968 0.05552 0.05612 0.05666 Eigenvalues --- 0.05788 0.05899 0.06453 0.06815 0.07160 Eigenvalues --- 0.07502 0.08220 0.08986 0.09428 0.12403 Eigenvalues --- 0.13719 0.14753 0.15081 0.15484 0.15976 Eigenvalues --- 0.15994 0.16002 0.16007 0.16012 0.16039 Eigenvalues --- 0.16064 0.16107 0.16232 0.16809 0.17009 Eigenvalues --- 0.17841 0.18710 0.20432 0.21589 0.21980 Eigenvalues --- 0.22678 0.22839 0.23333 0.23846 0.24090 Eigenvalues --- 0.24220 0.24499 0.24893 0.24962 0.24996 Eigenvalues --- 0.25166 0.25854 0.26110 0.26675 0.27456 Eigenvalues --- 0.28612 0.29361 0.30117 0.30721 0.31561 Eigenvalues --- 0.32004 0.32976 0.34105 0.34456 0.34483 Eigenvalues --- 0.34547 0.34579 0.34803 0.35207 0.35405 Eigenvalues --- 0.35416 0.35440 0.35494 0.35525 0.35594 Eigenvalues --- 0.35649 0.35855 0.35968 0.36116 0.36542 Eigenvalues --- 0.36869 0.41302 0.41983 0.42589 0.42969 Eigenvalues --- 0.43180 0.44007 0.45424 0.45896 0.46318 Eigenvalues --- 0.46494 0.47173 0.47438 0.47673 0.47940 Eigenvalues --- 0.48851 0.49499 0.49875 0.50519 0.52244 Eigenvalues --- 0.53340 0.54352 0.56724 0.57278 0.61538 Eigenvalues --- 0.63381 0.66372 1.26854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-3.30475081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13726 0.86274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.740255D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701403 2.561188 2 9 0 -3.564265 -1.136287 1.728150 3 9 0 -6.998732 -1.092915 -1.443920 4 8 0 -0.864812 0.296744 -1.249741 5 7 0 -2.135878 2.031926 0.742672 6 7 0 1.551019 -1.019913 0.226957 7 7 0 -1.833849 2.740137 -0.365712 8 7 0 -3.515667 3.729797 0.759750 9 7 0 8.659660 0.910963 -1.678096 10 6 0 -1.554960 -0.206883 -0.135093 11 6 0 -0.884067 -1.560079 0.255042 12 6 0 -1.434247 0.798755 1.032647 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801545 -2.504395 -0.945381 15 6 0 0.479741 -1.381710 0.865174 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507834 -0.232057 -1.769785 18 6 0 2.650979 -0.965560 1.052779 19 6 0 -5.296981 -1.122461 0.166622 20 6 0 -4.838927 -0.442355 -2.115214 21 6 0 -3.140122 2.632433 1.397426 22 6 0 2.402168 -1.304299 2.359820 23 6 0 -5.712418 -0.884548 -1.134632 24 6 0 3.947833 -0.566670 0.488034 25 6 0 -2.691163 3.746058 -0.312336 26 6 0 5.110763 -0.517904 1.271250 27 6 0 4.033807 -0.223795 -0.869042 28 6 0 6.322874 -0.138936 0.720188 29 6 0 5.241060 0.156692 -1.431927 30 6 0 6.395023 0.201322 -0.638390 31 6 0 7.643418 0.592542 -1.211573 32 1 0 -1.525325 -2.012133 1.017941 33 1 0 -0.377098 1.029831 1.187006 34 1 0 -1.850457 0.392199 1.954312 35 1 0 -0.146619 -2.086727 -1.711484 36 1 0 -1.792534 -2.664966 -1.377576 37 1 0 -0.401299 -3.472342 -0.632999 38 1 0 -1.066615 1.250602 -1.305561 39 1 0 -2.801703 0.105728 -2.519913 40 1 0 -5.984014 -1.469525 0.929101 41 1 0 -5.197467 -0.269603 -3.123641 42 1 0 -3.552797 2.246310 2.319171 43 1 0 3.084785 -1.344077 3.196594 44 1 0 -2.712566 4.514148 -1.073355 45 1 0 5.075959 -0.779040 2.323674 46 1 0 3.135652 -0.260174 -1.475023 47 1 0 7.215951 -0.105093 1.334883 48 1 0 5.296518 0.420114 -2.482836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596241 4.267138 6.292363 0.000000 5 N 5.057339 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122573 4.813823 7 N 5.913845 4.733420 6.521567 2.773213 1.349556 8 N 7.137535 4.961747 6.344009 4.780266 2.187893 9 N 9.346055 12.853720 15.787831 9.553864 11.120267 10 C 3.849581 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655260 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080700 6.375417 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254161 9.968282 4.388143 5.656421 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939228 3.806905 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124981 5.859986 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128192 5.189113 6.620354 25 C 7.055347 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709034 12.423471 6.536554 7.700314 27 C 4.972832 8.081383 11.081641 4.940887 6.763943 28 C 6.072931 9.988305 13.529916 7.465472 8.732906 29 C 6.289789 9.444132 12.303421 6.110194 7.916098 30 C 6.761423 10.323620 13.480230 7.286155 8.833726 31 C 8.185746 11.715075 14.740668 8.513456 10.075988 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258802 3.891393 7.434639 2.590949 2.072422 34 H 3.393689 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941125 6.928975 2.531786 5.190697 36 H 4.786439 3.888627 5.438772 3.106241 5.164700 37 H 3.829620 4.586559 7.060126 3.847236 5.932807 38 H 5.193117 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844869 3.433861 6.098011 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169401 6.683895 44 H 7.989788 6.364059 7.067369 4.607798 3.129209 45 H 4.428954 8.668088 12.652725 7.015651 7.900107 46 H 4.904739 7.477752 10.168587 4.045320 6.161243 47 H 6.771441 10.836562 14.517395 8.493555 9.611154 48 H 7.113938 9.933190 12.431483 6.284721 8.260893 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608568 10.732287 12.732931 0.000000 10 C 3.230976 2.969157 4.488047 10.390809 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587270 2.425707 3.605244 10.452162 1.545800 13 C 4.669462 3.409325 4.386219 11.829857 1.533406 14 C 3.018711 5.376503 7.009928 10.085433 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519583 4.296007 4.660025 12.929090 2.574573 17 C 5.495424 3.688845 4.700520 12.221408 2.546873 18 C 1.376535 5.988155 7.756273 6.861725 4.435827 19 C 6.849033 5.215009 5.202815 14.224122 3.864199 20 C 6.830135 4.713757 5.236725 13.573297 3.841973 21 C 6.059408 2.196954 1.323584 12.314916 3.594867 22 C 2.313965 6.459864 7.932410 7.769708 4.804975 23 C 7.391194 5.364035 5.450374 14.493993 4.329291 24 C 2.453225 6.715036 8.616107 5.392294 5.549637 25 C 6.403236 1.322767 1.352568 11.778975 4.116809 26 C 3.743573 7.843603 9.629117 4.830630 6.819560 27 C 2.828296 6.592998 8.676314 4.831228 5.636780 28 C 4.877500 8.717820 10.571923 3.509220 7.924418 29 C 4.213395 7.606927 9.708285 3.509466 6.928193 30 C 5.069972 8.615931 10.612573 2.590977 7.976351 31 C 6.464264 9.754294 11.758132 1.162663 9.295593 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973346 2.730971 4.162088 9.480820 2.159808 34 H 4.067906 3.300848 3.916562 11.132209 2.193589 35 H 2.788838 5.287387 7.161664 9.302571 2.828823 36 H 4.057101 5.499155 6.959191 11.051061 2.764484 37 H 3.250457 6.381107 7.969306 10.119613 3.498866 38 H 3.788913 1.921114 4.050898 9.739332 1.932030 39 H 5.268638 3.537998 4.939616 11.520413 2.709143 40 H 7.581021 6.051584 5.757982 15.063247 4.726869 41 H 7.571759 5.289483 5.822747 13.982250 4.712028 42 H 6.410500 3.226026 2.152651 12.919188 4.004113 43 H 3.358015 7.318729 8.674582 7.741256 5.824138 44 H 7.105970 2.102384 2.149524 11.944714 4.950609 45 H 4.108460 8.207488 9.828098 5.631447 7.095209 46 H 2.446426 5.910023 8.071810 5.650440 4.878534 47 H 5.844301 9.637751 11.410731 3.492092 8.893823 48 H 4.842047 7.791460 9.956052 3.492745 7.269647 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571905 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579228 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680395 8.326424 6.619288 4.728364 27 C 5.218688 5.878916 7.078314 5.346737 4.120639 28 C 7.360435 7.819836 9.434185 7.689400 5.975594 29 C 6.581060 7.144655 8.348169 6.620512 5.505771 30 C 7.542274 8.027874 9.448889 7.694526 6.305336 31 C 8.916431 9.353238 10.749410 8.998849 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607373 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979246 45 H 6.356978 6.821948 8.582127 6.943243 4.859594 46 H 4.565196 5.319184 6.248893 4.562737 3.713251 47 H 8.300201 8.702541 10.410471 8.673897 6.872184 48 H 7.043917 7.602972 8.609003 6.935625 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826506 4.501794 4.967786 22 C 6.654403 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797223 1.469654 9.267081 9.165124 25 C 4.877420 4.314685 7.252680 5.542758 5.040443 26 C 9.117274 9.143840 2.509713 10.483645 10.510479 27 C 8.133878 7.595246 2.481094 9.431003 8.962484 28 C 10.316538 10.141571 3.778457 11.674536 11.520302 29 C 9.454924 8.764041 3.760549 10.735078 10.120863 30 C 10.473374 9.976695 4.270777 11.794210 11.348874 31 C 11.819970 11.195623 5.699072 13.126103 12.557727 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566266 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630582 4.294438 5.488992 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781619 7.099767 4.361681 5.342922 43 H 7.572968 8.328513 2.219775 8.915371 9.581942 44 H 5.763276 4.862502 7.957089 6.323615 5.493069 45 H 9.229248 9.525602 2.744174 10.600410 10.868396 46 H 7.384648 6.650081 2.668756 8.634108 8.002308 47 H 11.240554 11.164884 4.653918 12.608463 12.543404 48 H 9.804364 8.857221 4.628125 11.028208 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039561 8.844992 0.000000 24 C 7.829455 2.537077 9.800742 0.000000 25 C 2.089262 7.654316 5.589872 7.957166 0.000000 26 C 8.832759 3.023224 11.093418 1.402930 9.031011 27 C 8.047371 3.775618 9.772207 1.402359 7.829104 28 C 9.883695 4.406632 12.200186 2.424391 9.869759 29 C 9.185790 4.956929 11.006872 2.425270 8.778223 30 C 10.048573 5.215271 12.166162 2.801318 9.758598 31 C 11.280637 6.619936 13.437487 4.229632 10.842364 32 H 4.931894 4.210329 4.841154 5.685563 6.023752 33 H 3.201079 3.814182 6.125397 4.662876 3.870505 34 H 2.644239 4.596452 5.107484 6.057192 4.134350 35 H 6.395064 4.866623 5.723295 4.890091 6.515650 36 H 6.130176 5.780576 4.312122 6.390239 6.560754 37 H 6.992285 4.638620 5.929274 5.349261 7.579683 38 H 3.676279 5.656412 5.115815 5.627091 3.138941 39 H 4.673790 7.271880 3.372226 7.419980 4.258829 40 H 5.013293 8.508955 2.162165 9.982549 6.291768 41 H 5.752785 9.428330 2.144642 9.837122 5.505500 42 H 1.081205 6.933260 5.137605 8.217382 3.149046 43 H 7.602572 1.080620 9.816388 2.947119 8.460712 44 H 3.135031 8.473578 6.176470 8.521360 1.081467 45 H 8.944275 2.725135 11.329611 2.165027 9.367670 46 H 7.483546 4.041561 8.876601 2.146432 7.166136 47 H 10.711965 5.065679 13.185172 3.407463 10.756189 48 H 9.546081 5.899337 11.167652 3.408630 8.920538 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702561 5.025436 6.817153 6.259783 7.062586 34 H 7.053612 6.555559 8.283026 7.862041 8.645605 35 H 6.244836 4.653621 7.180617 5.842788 7.012830 36 H 7.699458 6.337521 8.754501 7.578664 8.706210 37 H 6.537407 5.502630 7.626088 6.756063 7.725660 38 H 6.922974 5.327167 7.787107 6.403076 7.564532 39 H 8.795962 7.039756 9.685867 8.116178 9.387706 40 H 11.140768 10.253873 12.380372 11.585393 12.589254 41 H 11.208761 9.502723 12.145385 10.583311 11.865246 42 H 9.154031 8.592013 10.284699 9.786172 10.577725 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592872 8.246417 10.320231 9.076132 10.086518 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382905 3.255850 0.000000 34 H 10.009827 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262311 4.741961 0.000000 36 H 9.983792 2.497216 4.715089 4.522288 1.776201 37 H 9.031916 2.474114 4.856188 4.871233 1.774238 38 H 8.735363 4.031689 2.595585 3.460929 3.485531 39 H 10.537993 4.316351 4.524812 4.583189 3.536931 40 H 13.947814 4.492464 6.144168 4.647942 6.436521 41 H 13.011058 5.802908 6.595920 6.117684 5.550423 42 H 11.855646 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653872 5.377224 5.923067 44 H 11.074498 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856609 7.034449 6.728140 46 H 4.595268 5.568566 4.592377 6.086642 3.763710 47 H 2.674670 8.952494 7.678823 9.101140 8.210643 48 H 2.674656 8.044178 6.784498 8.412390 6.042100 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344433 4.653013 43 H 6.815865 5.598935 6.651006 8.332534 9.348817 44 H 7.244218 8.325857 3.662487 4.640544 7.107500 45 H 8.026964 6.782045 7.417682 9.289817 11.168912 46 H 5.484482 4.851500 4.468804 6.039690 9.508451 47 H 9.750035 8.557653 8.798338 10.735795 13.276498 48 H 7.809864 7.144104 6.524197 8.104406 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473565 7.597253 0.000000 44 H 5.767381 4.166331 9.282271 0.000000 45 H 11.639418 9.143752 2.246337 10.010933 0.000000 46 H 8.494640 8.087874 4.795981 7.560234 4.296988 47 H 13.190847 11.066339 4.697614 11.212156 2.451832 48 H 10.536131 10.232528 6.345081 9.104569 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970219335 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 4.60D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2530 2083. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000471 -0.000002915 -0.000001913 2 9 0.000000315 -0.000002219 -0.000000759 3 9 -0.000000128 0.000001162 -0.000000190 4 8 -0.000000183 0.000001365 0.000000563 5 7 0.000000016 -0.000001028 0.000002583 6 7 0.000000093 -0.000000178 -0.000001298 7 7 -0.000000286 0.000000287 0.000003557 8 7 -0.000000212 -0.000001036 0.000004785 9 7 -0.000000271 0.000002477 -0.000000044 10 6 -0.000000029 0.000000103 0.000000053 11 6 0.000000182 -0.000000420 -0.000001513 12 6 0.000000056 -0.000001278 0.000001231 13 6 -0.000000023 0.000000295 0.000000041 14 6 0.000000032 0.000001019 -0.000002646 15 6 0.000000165 -0.000000970 -0.000001524 16 6 0.000000148 -0.000000815 -0.000000317 17 6 -0.000000265 0.000001769 0.000000272 18 6 0.000000235 -0.000001070 -0.000001356 19 6 0.000000098 -0.000000567 -0.000000440 20 6 -0.000000236 0.000002082 0.000000250 21 6 0.000000029 -0.000001850 0.000003584 22 6 0.000000391 -0.000002510 -0.000001720 23 6 -0.000000115 0.000000891 -0.000000144 24 6 0.000000081 -0.000000314 -0.000001081 25 6 -0.000000228 0.000000095 0.000004747 26 6 0.000000204 -0.000001143 -0.000001148 27 6 -0.000000099 0.000001243 -0.000000668 28 6 0.000000140 -0.000000429 -0.000000877 29 6 -0.000000241 0.000001979 -0.000000468 30 6 -0.000000140 0.000001123 -0.000000526 31 6 -0.000000206 0.000001866 -0.000000237 32 1 0.000000263 -0.000001270 -0.000001991 33 1 0.000000089 -0.000001412 0.000001334 34 1 0.000000237 -0.000002376 0.000000805 35 1 -0.000000098 0.000001914 -0.000002257 36 1 -0.000000017 0.000001434 -0.000002688 37 1 0.000000137 0.000000674 -0.000003795 38 1 -0.000000266 0.000001379 0.000001696 39 1 -0.000000356 0.000002670 0.000000611 40 1 0.000000209 -0.000001479 -0.000000755 41 1 -0.000000408 0.000003194 0.000000506 42 1 0.000000153 -0.000002920 0.000003180 43 1 0.000000513 -0.000003470 -0.000001838 44 1 -0.000000454 0.000001017 0.000005634 45 1 0.000000362 -0.000002340 -0.000001495 46 1 -0.000000180 0.000001879 -0.000000625 47 1 0.000000189 -0.000001073 -0.000000991 48 1 -0.000000369 0.000003166 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000083 RMS 0.000000019 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 95 DE= 0.00D+00 DEPred=-9.74D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.06D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00184 0.00281 0.00308 0.00479 Eigenvalues --- 0.00559 0.00993 0.01233 0.01500 0.01525 Eigenvalues --- 0.01814 0.01930 0.01965 0.02063 0.02085 Eigenvalues --- 0.02120 0.02139 0.02163 0.02175 0.02187 Eigenvalues --- 0.02208 0.02215 0.02220 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02292 0.02345 0.02472 Eigenvalues --- 0.02520 0.02822 0.02967 0.03921 0.04687 Eigenvalues --- 0.04897 0.04960 0.05540 0.05612 0.05665 Eigenvalues --- 0.05702 0.05896 0.06478 0.06809 0.07131 Eigenvalues --- 0.07494 0.08229 0.08994 0.09434 0.12372 Eigenvalues --- 0.13705 0.14727 0.15059 0.15497 0.15974 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16039 Eigenvalues --- 0.16062 0.16108 0.16232 0.16832 0.17011 Eigenvalues --- 0.17846 0.18637 0.20388 0.21547 0.21977 Eigenvalues --- 0.22656 0.22812 0.23339 0.23877 0.24069 Eigenvalues --- 0.24217 0.24488 0.24885 0.24961 0.24994 Eigenvalues --- 0.25157 0.25848 0.26060 0.26683 0.27416 Eigenvalues --- 0.28593 0.29356 0.29847 0.30713 0.31541 Eigenvalues --- 0.32016 0.32977 0.34112 0.34456 0.34485 Eigenvalues --- 0.34546 0.34578 0.34802 0.35197 0.35375 Eigenvalues --- 0.35416 0.35431 0.35487 0.35527 0.35590 Eigenvalues --- 0.35641 0.35843 0.35982 0.36107 0.36559 Eigenvalues --- 0.36848 0.41320 0.41996 0.42550 0.42960 Eigenvalues --- 0.43176 0.43970 0.45373 0.45880 0.46275 Eigenvalues --- 0.46576 0.47172 0.47412 0.47681 0.47967 Eigenvalues --- 0.48831 0.49428 0.50083 0.50515 0.52202 Eigenvalues --- 0.53289 0.54384 0.56732 0.57270 0.61528 Eigenvalues --- 0.63421 0.66383 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-4.65136584D-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: 0.62721 0.37279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.572098D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701377 2.561198 2 9 0 -3.564269 -1.136297 1.728145 3 9 0 -6.998724 -1.092927 -1.443938 4 8 0 -0.864809 0.296754 -1.249731 5 7 0 -2.135891 2.031928 0.742679 6 7 0 1.551021 -1.019910 0.226960 7 7 0 -1.833856 2.740143 -0.365701 8 7 0 -3.515689 3.729791 0.759750 9 7 0 8.659667 0.910934 -1.678113 10 6 0 -1.554961 -0.206878 -0.135087 11 6 0 -0.884064 -1.560072 0.255049 12 6 0 -1.434257 0.798759 1.032656 13 6 0 -3.029954 -0.450572 -0.476177 14 6 0 -0.801540 -2.504389 -0.945374 15 6 0 0.479743 -1.381700 0.865181 16 6 0 -3.962326 -0.899071 0.459797 17 6 0 -3.507828 -0.232053 -1.769786 18 6 0 2.650982 -0.965551 1.052782 19 6 0 -5.296979 -1.122472 0.166610 20 6 0 -4.838919 -0.442355 -2.115221 21 6 0 -3.140143 2.632427 1.397426 22 6 0 2.402170 -1.304277 2.359826 23 6 0 -5.712412 -0.884556 -1.134644 24 6 0 3.947837 -0.566669 0.488032 25 6 0 -2.691174 3.746060 -0.312330 26 6 0 5.110770 -0.517916 1.271244 27 6 0 4.033808 -0.223789 -0.869043 28 6 0 6.322883 -0.138955 0.720178 29 6 0 5.241061 0.156690 -1.431931 30 6 0 6.395028 0.201308 -0.638399 31 6 0 7.643424 0.592519 -1.211586 32 1 0 -1.525321 -2.012128 1.017948 33 1 0 -0.377110 1.029838 1.187021 34 1 0 -1.850471 0.392200 1.954317 35 1 0 -0.146617 -2.086719 -1.711477 36 1 0 -1.792529 -2.664962 -1.377568 37 1 0 -0.401291 -3.472334 -0.632992 38 1 0 -1.066614 1.250611 -1.305549 39 1 0 -2.801696 0.105738 -2.519910 40 1 0 -5.984013 -1.469542 0.929086 41 1 0 -5.197457 -0.269600 -3.123649 42 1 0 -3.552824 2.246300 2.319166 43 1 0 3.084787 -1.344046 3.196600 44 1 0 -2.712575 4.514152 -1.073346 45 1 0 5.075969 -0.779058 2.323666 46 1 0 3.135649 -0.260158 -1.475019 47 1 0 7.215962 -0.105123 1.334869 48 1 0 5.296516 0.420117 -2.482840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596232 4.267137 6.292364 0.000000 5 N 5.057330 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332288 8.711795 3.122572 4.813835 7 N 5.913832 4.733424 6.521571 2.773213 1.349556 8 N 7.137527 4.961750 6.344004 4.780264 2.187893 9 N 9.346056 12.853729 15.787827 9.553867 11.120293 10 C 3.849576 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655251 2.960590 6.377717 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254168 9.968282 4.388139 5.656429 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939221 3.806907 6.069618 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124973 5.859985 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128192 5.189112 6.620370 25 C 7.055335 5.363137 6.576573 4.013981 2.087973 26 C 4.698443 8.709045 12.423474 6.536555 7.700336 27 C 4.972832 8.081388 11.081636 4.940884 6.763955 28 C 6.072931 9.988316 13.529917 7.465473 8.732931 29 C 6.289789 9.444137 12.303415 6.110193 7.916114 30 C 6.761423 10.323629 13.480227 7.286156 8.833749 31 C 8.185746 11.715084 14.740665 8.513458 10.076013 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258788 3.891393 7.434638 2.590950 2.072422 34 H 3.393685 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941118 6.928966 2.531788 5.190698 36 H 4.786443 3.888615 5.438765 3.106247 5.164699 37 H 3.829629 4.586552 7.060122 3.847237 5.932807 38 H 5.193105 4.597707 6.379753 0.976568 2.439066 39 H 6.457736 4.491118 4.495504 2.324086 3.846816 40 H 6.933468 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844866 3.433860 6.098001 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169391 6.683891 44 H 7.989775 6.364064 7.067372 4.607798 3.129209 45 H 4.428955 8.668101 12.652730 7.015653 7.900132 46 H 4.904739 7.477753 10.168579 4.045315 6.161248 47 H 6.771441 10.836576 14.517397 8.493558 9.611183 48 H 7.113938 9.933193 12.431474 6.284720 8.260907 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965277 2.252688 0.000000 9 N 7.608567 10.732309 12.732965 0.000000 10 C 3.230979 2.969158 4.488045 10.390816 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587282 2.425706 3.605244 10.452184 1.545800 13 C 4.669463 3.409328 4.386216 11.829860 1.533406 14 C 3.018706 5.376505 7.009925 10.085424 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519585 4.296011 4.660025 12.929094 2.574573 17 C 5.495423 3.688846 4.700513 12.221406 2.546873 18 C 1.376535 5.988158 7.756284 6.861725 4.435829 19 C 6.849034 5.215014 5.202813 14.224124 3.864198 20 C 6.830133 4.713758 5.236717 13.573292 3.841973 21 C 6.059421 2.196954 1.323584 12.314950 3.594865 22 C 2.313965 6.459856 7.932410 7.769708 4.804973 23 C 7.391194 5.364038 5.450369 14.493991 4.329291 24 C 2.453225 6.715046 8.616125 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779003 4.116809 26 C 3.743573 7.843620 9.629145 4.830630 6.819566 27 C 2.828296 6.593005 8.676327 4.831228 5.636782 28 C 4.877500 8.717839 10.571956 3.509220 7.924425 29 C 4.213395 7.606939 9.708305 3.509466 6.928196 30 C 5.069972 8.615949 10.612602 2.590977 7.976357 31 C 6.464264 9.754314 11.758164 1.162663 9.295600 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973361 2.730970 4.162089 9.480847 2.159808 34 H 4.067919 3.300848 3.916562 11.132233 2.193589 35 H 2.788834 5.287389 7.161662 9.302562 2.828823 36 H 4.057097 5.499159 6.959187 11.051052 2.764485 37 H 3.250449 6.381109 7.969304 10.119598 3.498866 38 H 3.788914 1.921114 4.050896 9.739339 1.932030 39 H 5.268636 3.537997 4.939607 11.520408 2.709143 40 H 7.581022 6.051589 5.757983 15.063251 4.726869 41 H 7.571757 5.289484 5.822737 13.982242 4.712028 42 H 6.410514 3.226026 2.152651 12.919225 4.004110 43 H 3.358015 7.318718 8.674580 7.741256 5.824135 44 H 7.105976 2.102384 2.149524 11.944740 4.950609 45 H 4.108460 8.207506 9.828130 5.631447 7.095216 46 H 2.446426 5.910023 8.071814 5.650440 4.878533 47 H 5.844301 9.637774 11.410769 3.492092 8.893831 48 H 4.842047 7.791470 9.956068 3.492745 7.269650 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824578 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111027 5.431397 22 C 3.910863 4.571905 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579242 7.045051 5.325973 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680415 8.326428 6.619281 4.728364 27 C 5.218688 5.878928 7.078313 5.346733 4.120639 28 C 7.360435 7.819857 9.434189 7.689391 5.975594 29 C 6.581059 7.144670 8.348169 6.620507 5.505771 30 C 7.542274 8.027894 9.448891 7.694519 6.305336 31 C 8.916430 9.353259 10.749412 8.998840 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919241 6.387161 5.615875 43 H 4.944812 5.449406 7.188716 5.797058 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821969 8.582134 6.943234 4.859594 46 H 4.565196 5.319190 6.248889 4.562736 3.713251 47 H 8.300200 8.702565 10.410477 8.673888 6.872184 48 H 7.043916 7.602985 8.609001 6.935620 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286219 6.826519 4.501790 4.967778 22 C 6.654406 7.289131 1.372955 8.007505 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797221 1.469654 9.267084 9.165122 25 C 4.877423 4.314682 7.252685 5.542761 5.040441 26 C 9.117281 9.143840 2.509713 10.483651 10.510479 27 C 8.133879 7.595241 2.481094 9.431001 8.962478 28 C 10.316545 10.141571 3.778457 11.674542 11.520302 29 C 9.454925 8.764036 3.760549 10.735077 10.120856 30 C 10.473378 9.976693 4.270777 11.794213 11.348871 31 C 11.819975 11.195621 5.699072 13.126105 12.557723 32 H 2.736681 3.856224 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787414 4.167559 5.117465 35 H 4.548030 3.839392 4.089584 5.566257 4.988451 36 H 3.346983 3.002522 5.342227 4.128551 3.842474 37 H 4.527343 4.630583 4.294434 5.488986 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781609 7.099783 4.361673 5.342910 43 H 7.572972 8.328511 2.219775 8.915376 9.581942 44 H 5.763280 4.862501 7.957092 6.323619 5.493068 45 H 9.229258 9.525604 2.744174 10.600419 10.868399 46 H 7.384645 6.650073 2.668756 8.634104 8.002299 47 H 11.240562 11.164886 4.653918 12.608470 12.543405 48 H 9.804363 8.857215 4.628125 11.028205 10.178705 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829475 2.537077 9.800742 0.000000 25 C 2.089262 7.654311 5.589873 7.957178 0.000000 26 C 8.832788 3.023225 11.093421 1.402930 9.031032 27 C 8.047386 3.775618 9.772203 1.402359 7.829113 28 C 9.883728 4.406632 12.200188 2.424391 9.869784 29 C 9.185810 4.956929 11.006868 2.425270 8.778237 30 C 10.048602 5.215271 12.166160 2.801318 9.758620 31 C 11.280668 6.619936 13.437485 4.229632 10.842389 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814179 6.125396 4.662895 3.870504 34 H 2.644239 4.596458 5.107483 6.057210 4.134350 35 H 6.395062 4.866625 5.723287 4.890086 6.515650 36 H 6.130171 5.780578 4.312115 6.390235 6.560755 37 H 6.992282 4.638623 5.929271 5.349252 7.579683 38 H 3.676277 5.656402 5.115817 5.627092 3.138940 39 H 4.673781 7.271876 3.372226 7.419976 4.258823 40 H 5.013292 8.508960 2.162165 9.982553 6.291772 41 H 5.752775 9.428328 2.144642 9.837118 5.505497 42 H 1.081205 6.933268 5.137595 8.217406 3.149046 43 H 7.602573 1.080620 9.816390 2.947119 8.460703 44 H 3.135031 8.473571 6.176473 8.521369 1.081467 45 H 8.944308 2.725136 11.329616 2.165027 9.367694 46 H 7.483553 4.041561 8.876594 2.146432 7.166136 47 H 10.712003 5.065679 13.185176 3.407463 10.756218 48 H 9.546098 5.899337 11.167645 3.408631 8.920550 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702584 5.025453 6.817178 6.259804 7.062611 34 H 7.053636 6.555573 8.283051 7.862058 8.645627 35 H 6.244828 4.653617 7.180609 5.842782 7.012822 36 H 7.699452 6.337518 8.754494 7.578659 8.706203 37 H 6.537394 5.502624 7.626073 6.756053 7.725647 38 H 6.922978 5.327166 7.787113 6.403078 7.564537 39 H 8.795960 7.039749 9.685865 8.116171 9.387702 40 H 11.140776 10.253873 12.380379 11.585393 12.589258 41 H 11.208759 9.502715 12.145381 10.583302 11.865240 42 H 9.154064 8.592031 10.284736 9.786195 10.577757 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592890 8.246424 10.320253 9.076144 10.086537 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382930 3.255846 0.000000 34 H 10.009850 2.600635 1.779359 0.000000 35 H 8.253056 3.058782 4.262317 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522284 1.776201 37 H 9.031901 2.474115 4.856190 4.871233 1.774238 38 H 8.735369 4.031689 2.595584 3.460929 3.485534 39 H 10.537988 4.316356 4.524811 4.583187 3.536930 40 H 13.947818 4.492464 6.144168 4.647941 6.436512 41 H 13.011051 5.802914 6.595920 6.117682 5.550417 42 H 11.855681 4.892662 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653866 5.377228 5.923070 44 H 11.074521 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856632 7.034474 6.728132 46 H 4.595268 5.568566 4.592388 6.086650 3.763709 47 H 2.674670 8.952494 7.678850 9.101168 8.210634 48 H 2.674656 8.044177 6.784517 8.412405 6.042095 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931351 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394136 7.165903 4.506794 5.344423 4.653008 43 H 6.815867 5.598939 6.650994 8.332529 9.348824 44 H 7.244220 8.325857 3.662486 4.640539 7.107505 45 H 8.026957 6.782031 7.417687 9.289817 11.168923 46 H 5.484480 4.851498 4.468799 6.039681 9.508448 47 H 9.750026 8.557636 8.798346 10.735793 13.276508 48 H 7.809859 7.144096 6.524198 8.104397 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473564 7.597259 0.000000 44 H 5.767379 4.166331 9.282259 0.000000 45 H 11.639419 9.143789 2.246338 10.010953 0.000000 46 H 8.494629 8.087883 4.795981 7.560232 4.296988 47 H 13.190845 11.066381 4.697615 11.212183 2.451832 48 H 10.536119 10.232547 6.345081 9.104578 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968463243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1901. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3019 2450. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3373 448. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000438 -0.000002910 -0.000001977 2 9 0.000000271 -0.000002217 -0.000000777 3 9 -0.000000167 0.000001157 -0.000000193 4 8 -0.000000212 0.000001382 0.000000527 5 7 0.000000059 -0.000000910 0.000002541 6 7 0.000000055 -0.000000173 -0.000001230 7 7 -0.000000409 0.000000238 0.000003634 8 7 -0.000000212 -0.000000919 0.000004788 9 7 -0.000000332 0.000002468 -0.000000005 10 6 0.000000001 0.000000004 0.000000143 11 6 0.000000151 -0.000000343 -0.000001524 12 6 0.000000028 -0.000001231 0.000001273 13 6 -0.000000089 0.000000323 -0.000000055 14 6 0.000000040 0.000000995 -0.000002638 15 6 0.000000228 -0.000000976 -0.000001541 16 6 0.000000208 -0.000000819 -0.000000273 17 6 -0.000000207 0.000001747 0.000000348 18 6 0.000000231 -0.000001016 -0.000001338 19 6 0.000000081 -0.000000565 -0.000000430 20 6 -0.000000243 0.000002075 0.000000239 21 6 0.000000135 -0.000002056 0.000003629 22 6 0.000000424 -0.000002580 -0.000001730 23 6 -0.000000086 0.000000917 -0.000000158 24 6 0.000000079 -0.000000322 -0.000001097 25 6 -0.000000154 0.000000062 0.000004644 26 6 0.000000150 -0.000001142 -0.000001181 27 6 -0.000000091 0.000001226 -0.000000682 28 6 0.000000100 -0.000000439 -0.000000809 29 6 -0.000000307 0.000001942 -0.000000456 30 6 -0.000000188 0.000001129 -0.000000529 31 6 -0.000000013 0.000001921 -0.000000345 32 1 0.000000262 -0.000001288 -0.000001992 33 1 0.000000061 -0.000001401 0.000001327 34 1 0.000000254 -0.000002368 0.000000783 35 1 -0.000000097 0.000001924 -0.000002251 36 1 -0.000000020 0.000001427 -0.000002696 37 1 0.000000141 0.000000672 -0.000003802 38 1 -0.000000250 0.000001374 0.000001659 39 1 -0.000000353 0.000002652 0.000000600 40 1 0.000000208 -0.000001475 -0.000000748 41 1 -0.000000413 0.000003191 0.000000506 42 1 0.000000128 -0.000002889 0.000003208 43 1 0.000000527 -0.000003471 -0.000001842 44 1 -0.000000474 0.000001028 0.000005637 45 1 0.000000371 -0.000002321 -0.000001458 46 1 -0.000000172 0.000001858 -0.000000609 47 1 0.000000207 -0.000001042 -0.000000984 48 1 -0.000000350 0.000003163 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001524 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 0.000000037 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 96 Trust test= 0.00D+00 RLast= 4.57D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00186 0.00291 0.00310 0.00486 Eigenvalues --- 0.00571 0.00996 0.01236 0.01502 0.01531 Eigenvalues --- 0.01815 0.01939 0.01970 0.02063 0.02084 Eigenvalues --- 0.02120 0.02139 0.02164 0.02175 0.02187 Eigenvalues --- 0.02211 0.02216 0.02221 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02293 0.02350 0.02471 Eigenvalues --- 0.02520 0.02838 0.02955 0.03927 0.04633 Eigenvalues --- 0.04913 0.04969 0.05551 0.05612 0.05666 Eigenvalues --- 0.05759 0.05896 0.06510 0.06813 0.07132 Eigenvalues --- 0.07500 0.08231 0.08996 0.09434 0.12394 Eigenvalues --- 0.13698 0.14724 0.15054 0.15490 0.15975 Eigenvalues --- 0.15994 0.16002 0.16007 0.16013 0.16039 Eigenvalues --- 0.16071 0.16109 0.16231 0.16825 0.17025 Eigenvalues --- 0.17894 0.18674 0.20393 0.21541 0.21974 Eigenvalues --- 0.22661 0.22815 0.23335 0.23890 0.24080 Eigenvalues --- 0.24214 0.24490 0.24891 0.24963 0.24991 Eigenvalues --- 0.25170 0.25852 0.26072 0.26676 0.27442 Eigenvalues --- 0.28583 0.29358 0.29991 0.30723 0.31575 Eigenvalues --- 0.32011 0.32968 0.34106 0.34456 0.34483 Eigenvalues --- 0.34547 0.34575 0.34800 0.35209 0.35399 Eigenvalues --- 0.35416 0.35438 0.35495 0.35525 0.35594 Eigenvalues --- 0.35656 0.35850 0.35981 0.36116 0.36538 Eigenvalues --- 0.36864 0.41349 0.42015 0.42576 0.42967 Eigenvalues --- 0.43170 0.43984 0.45411 0.45888 0.46310 Eigenvalues --- 0.46510 0.47172 0.47404 0.47671 0.47955 Eigenvalues --- 0.48848 0.49468 0.49848 0.50514 0.52142 Eigenvalues --- 0.53307 0.54341 0.56723 0.57318 0.61524 Eigenvalues --- 0.63409 0.66376 1.26886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.32072538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.52282 0.47718 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 -0.00000 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1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.09884 0.00000 -0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00000 0.00000 3.14071 D5 -2.81055 0.00000 -0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 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0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00001 0.00001 -0.92398 D31 1.24451 0.00000 0.00000 0.00001 0.00001 1.24452 D32 -2.99043 0.00000 0.00000 0.00001 0.00001 -2.99042 D33 -2.99452 0.00000 0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 0.00000 0.00001 0.00001 -0.82601 D35 1.22222 0.00000 0.00000 0.00001 0.00001 1.22223 D36 1.17262 -0.00000 0.00000 0.00001 0.00001 1.17263 D37 -2.94206 0.00000 0.00000 0.00001 0.00001 -2.94205 D38 -0.89382 0.00000 0.00000 0.00001 0.00001 -0.89381 D39 1.16669 -0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 -0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 0.00000 0.00000 -0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 D64 -1.25101 0.00000 0.00000 0.00002 0.00002 -1.25099 D65 -2.18514 0.00000 0.00000 0.00002 0.00002 -2.18512 D66 0.92915 0.00000 0.00000 0.00002 0.00002 0.92917 D67 -0.12002 0.00000 0.00000 0.00002 0.00002 -0.12000 D68 2.99427 0.00000 0.00000 0.00002 0.00002 2.99429 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 -0.00000 0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11891 -0.00000 -0.00001 -0.00000 -0.00001 -3.11892 D90 0.02293 -0.00000 -0.00001 -0.00000 -0.00001 0.02292 D91 0.02153 -0.00000 -0.00001 0.00000 -0.00001 0.02152 D92 -3.11982 -0.00000 -0.00001 0.00000 -0.00001 -3.11982 D93 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 -0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000027 0.000004 NO Predicted change in Energy=-8.811224D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701427 2.561184 2 9 0 -3.564262 -1.136277 1.728155 3 9 0 -6.998738 -1.092906 -1.443905 4 8 0 -0.864812 0.296731 -1.249750 5 7 0 -2.135865 2.031926 0.742660 6 7 0 1.551015 -1.019917 0.226958 7 7 0 -1.833837 2.740130 -0.365729 8 7 0 -3.515645 3.729804 0.759736 9 7 0 8.659649 0.911001 -1.678084 10 6 0 -1.554959 -0.206889 -0.135098 11 6 0 -0.884070 -1.560086 0.255042 12 6 0 -1.434239 0.798754 1.032638 13 6 0 -3.029957 -0.450574 -0.476175 14 6 0 -0.801551 -2.504406 -0.945379 15 6 0 0.479738 -1.381720 0.865174 16 6 0 -3.962326 -0.899059 0.459808 17 6 0 -3.507837 -0.232064 -1.769783 18 6 0 2.650976 -0.965570 1.052780 19 6 0 -5.296982 -1.122451 0.166632 20 6 0 -4.838932 -0.442358 -2.115208 21 6 0 -3.140102 2.632441 1.397416 22 6 0 2.402167 -1.304320 2.359818 23 6 0 -5.712422 -0.884543 -1.134622 24 6 0 3.947829 -0.566672 0.488036 25 6 0 -2.691145 3.746056 -0.312354 26 6 0 5.110761 -0.517919 1.271250 27 6 0 4.033799 -0.223773 -0.869034 28 6 0 6.322871 -0.138941 0.720190 29 6 0 5.241049 0.156723 -1.431916 30 6 0 6.395015 0.201341 -0.638383 31 6 0 7.643408 0.592571 -1.211563 32 1 0 -1.525329 -2.012136 1.017941 33 1 0 -0.377088 1.029825 1.186993 34 1 0 -1.850448 0.392203 1.954306 35 1 0 -0.146623 -2.086742 -1.711482 36 1 0 -1.792541 -2.664974 -1.377574 37 1 0 -0.401309 -3.472353 -0.632994 38 1 0 -1.066613 1.250589 -1.305573 39 1 0 -2.801707 0.105714 -2.519915 40 1 0 -5.984015 -1.469508 0.929116 41 1 0 -5.197475 -0.269610 -3.123635 42 1 0 -3.552774 2.246325 2.319165 43 1 0 3.084785 -1.344103 3.196591 44 1 0 -2.712548 4.514142 -1.073377 45 1 0 5.075961 -0.779073 2.323669 46 1 0 3.135641 -0.260143 -1.475012 47 1 0 7.215949 -0.105108 1.334882 48 1 0 5.296503 0.420163 -2.482822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596249 4.267138 6.292363 0.000000 5 N 5.057352 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332279 8.711796 3.122571 4.813812 7 N 5.913859 4.733419 6.521566 2.773212 1.349556 8 N 7.137548 4.961748 6.344014 4.780266 2.187893 9 N 9.346056 12.853708 15.787829 9.553855 11.120233 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377719 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906505 14 C 3.917911 4.080703 6.375420 2.818335 5.020775 15 C 1.747011 4.142333 7.832168 3.016275 4.302252 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254156 9.968281 4.388145 5.656413 19 C 6.530138 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647157 21 C 5.939239 3.806907 6.069629 4.199997 1.340827 22 C 1.710502 6.002126 10.143472 5.124987 5.859989 23 C 7.489814 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635042 11.128191 5.189112 6.620338 25 C 7.055360 5.363132 6.576574 4.013982 2.087973 26 C 4.698443 8.709027 12.423471 6.536556 7.700305 27 C 4.972832 8.081373 11.081639 4.940876 6.763911 28 C 6.072931 9.988297 13.529915 7.465471 8.732890 29 C 6.289789 9.444120 12.303418 6.110182 7.916062 30 C 6.761423 10.323610 13.480228 7.286148 8.833698 31 C 8.185746 11.715064 14.740667 8.513447 10.075957 32 H 2.767332 2.329975 6.071563 3.302964 4.099143 33 H 3.258817 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307500 6.344941 3.353590 2.058698 35 H 4.382831 4.941128 6.928981 2.531785 5.190696 36 H 4.786434 3.888633 5.438776 3.106237 5.164701 37 H 3.829610 4.586562 7.060128 3.847235 5.932807 38 H 5.193129 4.597705 6.379750 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846822 40 H 6.933460 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442312 42 H 5.844879 3.433864 6.098018 4.874753 2.130485 43 H 2.445343 6.812439 11.102915 6.169408 6.683901 44 H 7.989802 6.364058 7.067369 4.607798 3.129209 45 H 4.428955 8.668084 12.652725 7.015658 7.900110 46 H 4.904739 7.477740 10.168584 4.045303 6.161203 47 H 6.771441 10.836556 14.517394 8.493557 9.611143 48 H 7.113938 9.933177 12.431479 6.284704 8.260848 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965253 2.252688 0.000000 9 N 7.608567 10.732252 12.732886 0.000000 10 C 3.230971 2.969156 4.488048 10.390799 0.000000 11 C 2.494436 4.447389 5.929827 10.046184 1.559949 12 C 3.587259 2.425707 3.605244 10.452137 1.545800 13 C 4.669459 3.409325 4.386221 11.829849 1.533406 14 C 3.018716 5.376502 7.009929 10.085443 2.550052 15 C 1.298405 4.884404 6.488597 8.867675 2.553579 16 C 5.519579 4.296006 4.660028 12.929081 2.574573 17 C 5.495423 3.688845 4.700524 12.221404 2.546873 18 C 1.376535 5.988149 7.756264 6.861725 4.435825 19 C 6.849031 5.215008 5.202818 14.224115 3.864199 20 C 6.830135 4.713756 5.236730 13.573295 3.841973 21 C 6.059396 2.196954 1.323584 12.314876 3.594868 22 C 2.313965 6.459870 7.932412 7.769709 4.804977 23 C 7.391194 5.364034 5.450378 14.493990 4.329291 24 C 2.453224 6.715022 8.616088 5.392294 5.549632 25 C 6.403225 1.322767 1.352569 11.778933 4.116809 26 C 3.743573 7.843598 9.629106 4.830630 6.819559 27 C 2.828296 6.592965 8.676276 4.831228 5.636769 28 C 4.877500 8.717807 10.571903 3.509220 7.924414 29 C 4.213395 7.606890 9.708241 3.509467 6.928180 30 C 5.069972 8.615904 10.612538 2.590977 7.976342 31 C 6.464264 9.754262 11.758091 1.162663 9.295583 32 H 3.327769 4.959209 6.082591 10.933757 2.142264 33 H 2.973331 2.730972 4.162088 9.480791 2.159807 34 H 4.067894 3.300848 3.916562 11.132184 2.193589 35 H 2.788842 5.287385 7.161665 9.302580 2.828824 36 H 4.057104 5.499153 6.959193 11.051070 2.764484 37 H 3.250466 6.381106 7.969307 10.119633 3.498866 38 H 3.788908 1.921113 4.050898 9.739314 1.932030 39 H 5.268638 3.537999 4.939620 11.520410 2.709143 40 H 7.581018 6.051582 5.757985 15.063240 4.726869 41 H 7.571760 5.289483 5.822752 13.982250 4.712028 42 H 6.410487 3.226026 2.152651 12.919147 4.004115 43 H 3.358015 7.318738 8.674587 7.741256 5.824142 44 H 7.105959 2.102384 2.149524 11.944670 4.950608 45 H 4.108460 8.207495 9.828100 5.631447 7.095212 46 H 2.446426 5.909980 8.071764 5.650440 4.878518 47 H 5.844301 9.637744 11.410717 3.492092 8.893820 48 H 4.842047 7.791411 9.955996 3.492745 7.269631 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813422 4.486560 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449969 5.905584 4.275582 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800128 2.441083 4.681986 6.168738 21 C 4.896119 2.530898 3.609358 6.111032 5.431392 22 C 3.910863 4.571907 6.187059 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938462 5.579214 7.045046 5.325984 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680388 8.326423 6.619290 4.728364 27 C 5.218688 5.878890 7.078306 5.346748 4.120639 28 C 7.360435 7.819824 9.434182 7.689404 5.975594 29 C 6.581059 7.144627 8.348161 6.620524 5.505771 30 C 7.542274 8.027853 9.448883 7.694535 6.305336 31 C 8.916431 9.353214 10.749403 8.998858 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537886 1.091003 2.743819 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781532 3.745984 39 H 3.761996 3.869226 2.130359 3.645891 4.943599 40 H 5.145097 5.084898 3.426300 5.607377 6.464665 41 H 5.629054 5.707710 3.426358 5.391035 7.026958 42 H 5.086389 2.870333 3.919252 6.387169 5.615867 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979246 45 H 6.356978 6.821950 8.582129 6.943241 4.859594 46 H 4.565196 5.319151 6.248883 4.562753 3.713250 47 H 8.300201 8.702532 10.410469 8.673900 6.872184 48 H 7.043917 7.602938 8.608992 6.935640 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814388 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745218 4.286231 6.826496 4.501797 4.967791 22 C 6.654401 7.289135 1.372955 8.007499 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917186 7.797222 1.469654 9.267078 9.165124 25 C 4.877420 4.314687 7.252673 5.542759 5.040445 26 C 9.117270 9.143841 2.509713 10.483642 10.510480 27 C 8.133870 7.595241 2.481094 9.430997 8.962482 28 C 10.316533 10.141571 3.778457 11.674532 11.520303 29 C 9.454915 8.764036 3.760549 10.735071 10.120860 30 C 10.473367 9.976692 4.270777 11.794205 11.348873 31 C 11.819962 11.195620 5.699072 13.126097 12.557725 32 H 2.736678 3.856216 4.305583 3.967573 4.822944 33 H 4.135616 4.487369 3.628883 5.466149 5.742814 34 H 2.891524 4.123771 4.787391 4.167559 5.117467 35 H 4.548042 3.839400 4.089589 5.566271 4.988462 36 H 3.346998 3.002519 5.342231 4.128567 3.842476 37 H 4.527350 4.630581 4.294443 5.488994 5.574076 38 H 4.015310 2.893670 4.928860 5.068997 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410889 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676735 4.781624 7.099755 4.361686 5.342928 43 H 7.572966 8.328515 2.219775 8.915369 9.581943 44 H 5.763276 4.862503 7.957084 6.323615 5.493070 45 H 9.229247 9.525606 2.744174 10.600409 10.868400 46 H 7.384638 6.650074 2.668756 8.634102 8.002304 47 H 11.240550 11.164885 4.653918 12.608460 12.543406 48 H 9.804353 8.857214 4.628125 11.028200 10.178710 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039566 8.844991 0.000000 24 C 7.829435 2.537077 9.800740 0.000000 25 C 2.089262 7.654321 5.589873 7.957149 0.000000 26 C 8.832747 3.023225 11.093418 1.402930 9.031003 27 C 8.047335 3.775618 9.772204 1.402359 7.829068 28 C 9.883675 4.406632 12.200185 2.424391 9.869743 29 C 9.185750 4.956929 11.006868 2.425270 8.778180 30 C 10.048541 5.215271 12.166159 2.801318 9.758565 31 C 11.280599 6.619936 13.437484 4.229632 10.842326 32 H 4.931896 4.210328 4.841151 5.685563 6.023752 33 H 3.201078 3.814186 6.125397 4.662859 3.870505 34 H 2.644239 4.596451 5.107484 6.057178 4.134350 35 H 6.395065 4.866621 5.723300 4.890096 6.515650 36 H 6.130179 5.780575 4.312126 6.390244 6.560753 37 H 6.992286 4.638617 5.929276 5.349271 7.579683 38 H 3.676279 5.656420 5.115814 5.627086 3.138940 39 H 4.673794 7.271884 3.372226 7.419981 4.258831 40 H 5.013296 8.508951 2.162165 9.982544 6.291768 41 H 5.752790 9.428332 2.144642 9.837123 5.505503 42 H 1.081205 6.933258 5.137611 8.217362 3.149046 43 H 7.602575 1.080620 9.816386 2.947119 8.460720 44 H 3.135031 8.473585 6.176471 8.521344 1.081467 45 H 8.944275 2.725136 11.329612 2.165027 9.367676 46 H 7.483504 4.041560 8.876596 2.146432 7.166089 47 H 10.711950 5.065679 13.185172 3.407463 10.756178 48 H 9.546032 5.899337 11.167647 3.408631 8.920483 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702552 5.025404 6.817138 6.259749 7.062561 34 H 7.053603 6.555534 8.283012 7.862015 8.645583 35 H 6.244837 4.653633 7.180621 5.842800 7.012838 36 H 7.699460 6.337531 8.754505 7.578675 8.706217 37 H 6.537411 5.502651 7.626096 6.756085 7.725676 38 H 6.922975 5.327148 7.787103 6.403054 7.564519 39 H 8.795965 7.039752 9.685869 8.116174 9.387705 40 H 11.140764 10.253867 12.380367 11.585386 12.589248 41 H 11.208764 9.502722 12.145387 10.583310 11.865247 42 H 9.154016 8.591979 10.284677 9.786132 10.577692 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592866 8.246381 10.320216 9.076088 10.086485 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382877 3.255851 0.000000 34 H 10.009803 2.600640 1.779359 0.000000 35 H 8.253074 3.058782 4.262308 4.741960 0.000000 36 H 9.983801 2.497216 4.715087 4.522289 1.776201 37 H 9.031934 2.474114 4.856187 4.871233 1.774238 38 H 8.735347 4.031689 2.595586 3.460930 3.485531 39 H 10.537991 4.316348 4.524813 4.583189 3.536934 40 H 13.947807 4.492462 6.144168 4.647941 6.436527 41 H 13.011059 5.802905 6.595921 6.117685 5.550428 42 H 11.855608 4.892669 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653878 5.377225 5.923064 44 H 11.074459 6.955244 4.764883 5.186565 7.110754 45 H 4.579416 6.841228 5.856611 7.034448 6.728137 46 H 4.595268 5.568567 4.592337 6.086613 3.763727 47 H 2.674670 8.952495 7.678813 9.101130 8.210645 48 H 2.674656 8.044179 6.784458 8.412359 6.042116 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162289 4.703717 2.407471 0.000000 40 H 4.931370 6.133366 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394150 7.165909 4.506797 5.344438 4.653019 43 H 6.815863 5.598930 6.651016 8.332539 9.348813 44 H 7.244215 8.325856 3.662485 4.640545 7.107499 45 H 8.026963 6.782043 7.417691 9.289823 11.168910 46 H 5.484495 4.851527 4.468776 6.039684 9.508445 47 H 9.750037 8.557658 8.798338 10.735798 13.276494 48 H 7.809877 7.144132 6.524168 8.104398 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473567 7.597252 0.000000 44 H 5.767383 4.166331 9.282280 0.000000 45 H 11.639423 9.143748 2.246338 10.010940 0.000000 46 H 8.494637 8.087834 4.795981 7.560187 4.296988 47 H 13.190851 11.066321 4.697615 11.212147 2.451832 48 H 10.536128 10.232481 6.345081 9.104510 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973643636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 994. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 994. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2717 1894. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002882 -0.000001838 2 9 0.000000347 -0.000002248 -0.000000589 3 9 -0.000000043 0.000001172 -0.000000176 4 8 -0.000000177 0.000001287 0.000000599 5 7 -0.000000139 -0.000001070 0.000002870 6 7 0.000000179 -0.000000171 -0.000001287 7 7 -0.000000057 0.000000294 0.000003304 8 7 -0.000000069 -0.000001370 0.000004939 9 7 -0.000000284 0.000002455 -0.000000035 10 6 -0.000000014 0.000000073 0.000000022 11 6 0.000000130 -0.000000432 -0.000001593 12 6 0.000000135 -0.000001368 0.000001164 13 6 0.000000036 0.000000324 0.000000061 14 6 0.000000028 0.000001021 -0.000002652 15 6 0.000000210 -0.000000975 -0.000001551 16 6 -0.000000006 -0.000000794 -0.000000523 17 6 -0.000000276 0.000001783 0.000000262 18 6 0.000000149 -0.000001068 -0.000001397 19 6 0.000000094 -0.000000560 -0.000000499 20 6 -0.000000260 0.000002066 0.000000293 21 6 -0.000000160 -0.000001561 0.000003460 22 6 0.000000402 -0.000002521 -0.000001709 23 6 -0.000000149 0.000000863 -0.000000074 24 6 0.000000127 -0.000000304 -0.000001062 25 6 -0.000000426 0.000000251 0.000004844 26 6 0.000000222 -0.000001118 -0.000001190 27 6 -0.000000151 0.000001223 -0.000000644 28 6 0.000000095 -0.000000421 -0.000000924 29 6 -0.000000184 0.000001966 -0.000000437 30 6 -0.000000083 0.000001116 -0.000000496 31 6 -0.000000246 0.000001870 -0.000000234 32 1 0.000000271 -0.000001280 -0.000001967 33 1 0.000000129 -0.000001399 0.000001336 34 1 0.000000217 -0.000002376 0.000000820 35 1 -0.000000100 0.000001921 -0.000002246 36 1 -0.000000011 0.000001434 -0.000002683 37 1 0.000000141 0.000000674 -0.000003793 38 1 -0.000000280 0.000001437 0.000001705 39 1 -0.000000344 0.000002681 0.000000613 40 1 0.000000234 -0.000001478 -0.000000773 41 1 -0.000000409 0.000003200 0.000000501 42 1 0.000000207 -0.000002905 0.000003071 43 1 0.000000512 -0.000003463 -0.000001847 44 1 -0.000000427 0.000001017 0.000005614 45 1 0.000000343 -0.000002336 -0.000001489 46 1 -0.000000183 0.000001878 -0.000000624 47 1 0.000000180 -0.000001069 -0.000001003 48 1 -0.000000365 0.000003161 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001525 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 0.000000035 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 97 DE= -4.87D-11 DEPred=-8.81D-12 R= 5.52D+00 Trust test= 5.52D+00 RLast= 6.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00044 0.00186 0.00285 0.00308 0.00480 Eigenvalues --- 0.00560 0.00993 0.01235 0.01498 0.01528 Eigenvalues --- 0.01814 0.01934 0.01965 0.02063 0.02085 Eigenvalues --- 0.02120 0.02139 0.02163 0.02174 0.02188 Eigenvalues --- 0.02208 0.02215 0.02221 0.02240 0.02253 Eigenvalues --- 0.02269 0.02277 0.02293 0.02351 0.02472 Eigenvalues --- 0.02520 0.02828 0.02979 0.03917 0.04668 Eigenvalues --- 0.04907 0.04968 0.05551 0.05612 0.05666 Eigenvalues --- 0.05761 0.05896 0.06456 0.06825 0.07154 Eigenvalues --- 0.07499 0.08224 0.08990 0.09435 0.12397 Eigenvalues --- 0.13705 0.14752 0.15065 0.15482 0.15972 Eigenvalues --- 0.15994 0.16000 0.16005 0.16013 0.16039 Eigenvalues --- 0.16066 0.16109 0.16231 0.16838 0.16998 Eigenvalues --- 0.17845 0.18686 0.20411 0.21567 0.21979 Eigenvalues --- 0.22669 0.22831 0.23335 0.23863 0.24083 Eigenvalues --- 0.24230 0.24495 0.24890 0.24963 0.24997 Eigenvalues --- 0.25168 0.25853 0.26087 0.26671 0.27417 Eigenvalues --- 0.28630 0.29353 0.30162 0.30694 0.31446 Eigenvalues --- 0.32000 0.32988 0.34109 0.34456 0.34493 Eigenvalues --- 0.34547 0.34580 0.34802 0.35208 0.35385 Eigenvalues --- 0.35415 0.35432 0.35484 0.35527 0.35592 Eigenvalues --- 0.35656 0.35852 0.35974 0.36119 0.36551 Eigenvalues --- 0.36880 0.41313 0.42019 0.42576 0.42978 Eigenvalues --- 0.43166 0.44005 0.45406 0.45882 0.46344 Eigenvalues --- 0.46550 0.47183 0.47439 0.47689 0.47966 Eigenvalues --- 0.48850 0.49509 0.50035 0.50463 0.52335 Eigenvalues --- 0.53326 0.54379 0.56702 0.57302 0.61556 Eigenvalues --- 0.63394 0.66374 1.26863 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.79393004D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.37348820D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -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 0.000275 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.022846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701353 2.561198 2 9 0 -3.564270 -1.136315 1.728136 3 9 0 -6.998718 -1.092935 -1.443954 4 8 0 -0.864810 0.296773 -1.249721 5 7 0 -2.135906 2.031927 0.742697 6 7 0 1.551026 -1.019906 0.226955 7 7 0 -1.833870 2.740152 -0.365677 8 7 0 -3.515714 3.729782 0.759773 9 7 0 8.659684 0.910887 -1.678124 10 6 0 -1.554963 -0.206870 -0.135083 11 6 0 -0.884061 -1.560064 0.255046 12 6 0 -1.434268 0.798760 1.032667 13 6 0 -3.029954 -0.450568 -0.476178 14 6 0 -0.801534 -2.504374 -0.945382 15 6 0 0.479746 -1.381689 0.865177 16 6 0 -3.962326 -0.899081 0.459789 17 6 0 -3.507826 -0.232040 -1.769787 18 6 0 2.650985 -0.965541 1.052778 19 6 0 -5.296976 -1.122485 0.166598 20 6 0 -4.838915 -0.442346 -2.115227 21 6 0 -3.140165 2.632416 1.397443 22 6 0 2.402171 -1.304255 2.359825 23 6 0 -5.712408 -0.884560 -1.134656 24 6 0 3.947842 -0.566668 0.488028 25 6 0 -2.691195 3.746064 -0.312302 26 6 0 5.110767 -0.517876 1.271250 27 6 0 4.033824 -0.223836 -0.869059 28 6 0 6.322882 -0.138927 0.720182 29 6 0 5.241081 0.156630 -1.431949 30 6 0 6.395039 0.201285 -0.638407 31 6 0 7.643438 0.592483 -1.211596 32 1 0 -1.525316 -2.012126 1.017942 33 1 0 -0.377122 1.029843 1.187037 34 1 0 -1.850482 0.392192 1.954325 35 1 0 -0.146612 -2.086698 -1.711484 36 1 0 -1.792523 -2.664949 -1.377576 37 1 0 -0.401282 -3.472319 -0.633005 38 1 0 -1.066619 1.250630 -1.305532 39 1 0 -2.801695 0.105761 -2.519907 40 1 0 -5.984011 -1.469566 0.929069 41 1 0 -5.197452 -0.269584 -3.123654 42 1 0 -3.552848 2.246278 2.319178 43 1 0 3.084786 -1.344021 3.196600 44 1 0 -2.712596 4.514161 -1.073313 45 1 0 5.075956 -0.778976 2.323682 46 1 0 3.135673 -0.260234 -1.475044 47 1 0 7.215955 -0.105064 1.334881 48 1 0 5.296545 0.420018 -2.482867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596223 4.267137 6.292364 0.000000 5 N 5.057314 3.612350 6.180060 2.931923 0.000000 6 N 2.560017 5.332292 8.711796 3.122576 4.813849 7 N 5.913816 4.733427 6.521572 2.773214 1.349556 8 N 7.137512 4.961753 6.344000 4.780263 2.187893 9 N 9.346055 12.853742 15.787834 9.553881 11.120336 10 C 3.849569 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087568 6.363477 2.390091 3.835012 12 C 3.655237 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917928 4.080685 6.375408 2.818342 5.020775 15 C 1.747011 4.142338 7.832170 3.016266 4.302257 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249062 3.613359 3.610212 2.745113 3.649696 18 C 2.535368 6.254171 9.968283 4.388138 5.656438 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133874 4.647150 21 C 5.939207 3.806909 6.069614 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124966 5.859979 23 C 7.489818 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635063 11.128194 5.189115 6.620388 25 C 7.055319 5.363140 6.576573 4.013981 2.087973 26 C 4.698442 8.709045 12.423472 6.536548 7.700333 27 C 4.972833 8.081403 11.081644 4.940906 6.764008 28 C 6.072931 9.988320 13.529917 7.465472 8.732939 29 C 6.289789 9.444153 12.303424 6.110216 7.916171 30 C 6.761422 10.323639 13.480232 7.286167 8.833783 31 C 8.185746 11.715096 14.740671 8.513471 10.076053 32 H 2.767337 2.329968 6.071571 3.302965 4.099139 33 H 3.258770 3.891393 7.434638 2.590950 2.072422 34 H 3.393674 2.307502 6.344938 3.353590 2.058699 35 H 4.382847 4.941112 6.928960 2.531791 5.190700 36 H 4.786449 3.888605 5.438759 3.106251 5.164698 37 H 3.829641 4.586544 7.060119 3.847240 5.932807 38 H 5.193092 4.597707 6.379754 0.976568 2.439066 39 H 6.457732 4.491118 4.495504 2.324087 3.846813 40 H 6.933469 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754384 5.442304 42 H 5.844853 3.433861 6.097994 4.874748 2.130485 43 H 2.445342 6.812450 11.102921 6.169383 6.683884 44 H 7.989758 6.364067 7.067372 4.607798 3.129209 45 H 4.428953 8.668095 12.652724 7.015636 7.900105 46 H 4.904741 7.477774 10.168591 4.045354 6.161324 47 H 6.771440 10.836576 14.517395 8.493551 9.611177 48 H 7.113939 9.933214 12.431486 6.284754 8.260983 6 7 8 9 10 6 N 0.000000 7 N 5.093797 0.000000 8 N 6.965292 2.252688 0.000000 9 N 7.608568 10.732353 12.733021 0.000000 10 C 3.230985 2.969158 4.488045 10.390831 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587296 2.425706 3.605244 10.452216 1.545800 13 C 4.669467 3.409329 4.386213 11.829872 1.533406 14 C 3.018701 5.376507 7.009924 10.085413 2.550052 15 C 1.298405 4.884403 6.488602 8.867676 2.553578 16 C 5.519588 4.296014 4.660024 12.929106 2.574573 17 C 5.495425 3.688846 4.700508 12.221415 2.546873 18 C 1.376536 5.988163 7.756294 6.861725 4.435831 19 C 6.849036 5.215016 5.202812 14.224133 3.864198 20 C 6.830135 4.713758 5.236711 13.573300 3.841973 21 C 6.059436 2.196954 1.323584 12.314999 3.594864 22 C 2.313965 6.459847 7.932406 7.769708 4.804969 23 C 7.391195 5.364040 5.450365 14.493999 4.329290 24 C 2.453225 6.715062 8.616148 5.392294 5.549647 25 C 6.403257 1.322767 1.352569 11.779055 4.116809 26 C 3.743574 7.843612 9.629142 4.830630 6.819564 27 C 2.828297 6.593061 8.676389 4.831227 5.636803 28 C 4.877501 8.717843 10.571966 3.509220 7.924427 29 C 4.213396 7.607000 9.708373 3.509466 6.928218 30 C 5.069973 8.615983 10.612644 2.590977 7.976369 31 C 6.464265 9.754354 11.758215 1.162663 9.295614 32 H 3.327767 4.959209 6.082585 10.933755 2.142264 33 H 2.973379 2.730969 4.162089 9.480884 2.159808 34 H 4.067933 3.300848 3.916562 11.132264 2.193589 35 H 2.788829 5.287392 7.161662 9.302552 2.828824 36 H 4.057093 5.499161 6.959184 11.051043 2.764485 37 H 3.250440 6.381110 7.969303 10.119578 3.498866 38 H 3.788920 1.921114 4.050895 9.739364 1.932030 39 H 5.268638 3.537995 4.939601 11.520417 2.709144 40 H 7.581025 6.051592 5.757983 15.063260 4.726868 41 H 7.571757 5.289483 5.822729 13.982248 4.712028 42 H 6.410530 3.226026 2.152651 12.919274 4.004108 43 H 3.358015 7.318707 8.674573 7.741255 5.824131 44 H 7.105988 2.102384 2.149524 11.944795 4.950609 45 H 4.108460 8.207473 9.828098 5.631447 7.095204 46 H 2.446427 5.910107 8.071901 5.650439 4.878566 47 H 5.844302 9.637764 11.410763 3.492093 8.893827 48 H 4.842048 7.791555 9.956162 3.492745 7.269679 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066615 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813407 4.486564 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672381 4.449994 5.905588 4.275575 2.218705 19 C 4.435439 4.400202 2.450311 4.832713 5.824579 20 C 4.744297 4.800125 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609348 6.111026 5.431399 22 C 3.910863 4.571901 6.187057 4.756932 2.436326 23 C 5.069567 5.082650 2.795979 5.174583 6.526043 24 C 4.938462 5.579259 7.045056 5.325969 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680414 8.326426 6.619285 4.728364 27 C 5.218689 5.878970 7.078328 5.346716 4.120640 28 C 7.360436 7.819864 9.434190 7.689392 5.975594 29 C 6.581060 7.144714 8.348185 6.620490 5.505772 30 C 7.542275 8.027920 9.448901 7.694510 6.305336 31 C 8.916431 9.353289 10.749423 8.998831 7.715493 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124557 35 H 2.165274 4.185007 3.537875 1.091003 2.743819 36 H 2.170606 4.234961 2.692069 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781539 3.745975 39 H 3.762001 3.869222 2.130359 3.645898 4.943597 40 H 5.145094 5.084899 3.426300 5.607358 6.464670 41 H 5.629058 5.707706 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919237 6.387157 5.615878 43 H 4.944812 5.449400 7.188714 5.797062 3.496168 44 H 6.481072 4.457969 5.010571 7.275188 6.979244 45 H 6.356977 6.821949 8.582124 6.943247 4.859594 46 H 4.565197 5.319251 6.248913 4.562708 3.713252 47 H 8.300201 8.702562 10.410474 8.673893 6.872184 48 H 7.043918 7.603043 8.609024 6.935596 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814386 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286214 6.826529 4.501789 4.967772 22 C 6.654406 7.289129 1.372955 8.007506 8.555834 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917200 7.797224 1.469654 9.267088 9.165124 25 C 4.877424 4.314679 7.252692 5.542762 5.040438 26 C 9.117280 9.143837 2.509713 10.483651 10.510476 27 C 8.133893 7.595253 2.481095 9.431013 8.962488 28 C 10.316547 10.141570 3.778457 11.674543 11.520301 29 C 9.454940 8.764050 3.760550 10.735089 10.120867 30 C 10.473387 9.976700 4.270777 11.794220 11.348876 31 C 11.819985 11.195630 5.699072 13.126114 12.557730 32 H 2.736681 3.856227 4.305582 3.967578 4.822955 33 H 4.135617 4.487367 3.628914 5.466149 5.742812 34 H 2.891524 4.123768 4.787424 4.167558 5.117464 35 H 4.548025 3.839390 4.089583 5.566251 4.988448 36 H 3.346975 3.002523 5.342225 4.128542 3.842473 37 H 4.527338 4.630583 4.294430 5.488981 5.574075 38 H 4.015313 2.893672 4.928856 5.069001 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410888 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676722 4.781603 7.099796 4.361669 5.342903 43 H 7.572972 8.328508 2.219776 8.915377 9.581940 44 H 5.763282 4.862499 7.957098 6.323622 5.493067 45 H 9.229251 9.525595 2.744174 10.600413 10.868390 46 H 7.384665 6.650094 2.668757 8.634120 8.002315 47 H 11.240561 11.164881 4.653918 12.608469 12.543401 48 H 9.804383 8.857235 4.628126 11.028221 10.178722 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039551 8.844994 0.000000 24 C 7.829497 2.537077 9.800744 0.000000 25 C 2.089262 7.654303 5.589872 7.957197 0.000000 26 C 8.832788 3.023224 11.093419 1.402930 9.031025 27 C 8.047443 3.775618 9.772213 1.402359 7.829174 28 C 9.883739 4.406631 12.200189 2.424391 9.869790 29 C 9.185872 4.956929 11.006878 2.425270 8.778305 30 C 10.048641 5.215270 12.166166 2.801318 9.758660 31 C 11.280714 6.619936 13.437493 4.229632 10.842437 32 H 4.931889 4.210330 4.841159 5.685562 6.023750 33 H 3.201080 3.814173 6.125396 4.662915 3.870504 34 H 2.644239 4.596457 5.107482 6.057227 4.134350 35 H 6.395062 4.866628 5.723281 4.890082 6.515652 36 H 6.130167 5.780580 4.312110 6.390231 6.560755 37 H 6.992281 4.638629 5.929268 5.349243 7.579683 38 H 3.676276 5.656393 5.115818 5.627099 3.138940 39 H 4.673776 7.271873 3.372226 7.419978 4.258819 40 H 5.013291 8.508962 2.162165 9.982557 6.291775 41 H 5.752769 9.428327 2.144642 9.837119 5.505493 42 H 1.081205 6.933267 5.137588 8.217429 3.149046 43 H 7.602568 1.080620 9.816390 2.947119 8.460692 44 H 3.135031 8.473561 6.176473 8.521387 1.081467 45 H 8.944281 2.725134 11.329609 2.165027 9.367659 46 H 7.483632 4.041562 8.876608 2.146432 7.166225 47 H 10.712000 5.065678 13.185173 3.407463 10.756208 48 H 9.546182 5.899337 11.167660 3.408631 8.920645 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515955 8.388963 33 H 5.702583 5.025504 6.817187 6.259855 7.062642 34 H 7.053637 6.555612 8.283060 7.862099 8.645653 35 H 6.244833 4.653599 7.180611 5.842764 7.012814 36 H 7.699455 6.337503 8.754495 7.578644 8.706195 37 H 6.537400 5.502593 7.626073 6.756022 7.725631 38 H 6.922970 5.327202 7.787112 6.403116 7.564557 39 H 8.795956 7.039762 9.685863 8.116186 9.387709 40 H 11.140776 10.253884 12.380382 11.585405 12.589265 41 H 11.208755 9.502723 12.145379 10.583311 11.865244 42 H 9.154066 8.592085 10.284748 9.786254 10.577796 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592882 8.246486 10.320258 9.076214 10.086578 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382965 3.255844 0.000000 34 H 10.009879 2.600633 1.779359 0.000000 35 H 8.253047 3.058782 4.262322 4.741964 0.000000 36 H 9.983776 2.497215 4.715092 4.522282 1.776201 37 H 9.031883 2.474114 4.856192 4.871232 1.774238 38 H 8.735392 4.031689 2.595584 3.460928 3.485537 39 H 10.537997 4.316360 4.524811 4.583186 3.536932 40 H 13.947827 4.492464 6.144168 4.647941 6.436505 41 H 13.011056 5.802917 6.595919 6.117681 5.550415 42 H 11.855726 4.892659 3.584229 2.543385 6.828130 43 H 6.630502 5.142563 4.653857 5.377226 5.923073 44 H 11.074571 6.955243 4.764881 5.186565 7.110758 45 H 4.579416 6.841229 5.856608 7.034458 6.728144 46 H 4.595268 5.568565 4.592461 6.086704 3.763678 47 H 2.674670 8.952494 7.678847 9.101168 8.210640 48 H 2.674656 8.044176 6.784584 8.412457 6.042070 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982950 4.816764 0.000000 39 H 3.162306 4.703726 2.407471 0.000000 40 H 4.931341 6.133348 6.047616 4.950174 0.000000 41 H 4.514433 6.282045 4.762394 2.499009 4.299208 42 H 6.394129 7.165899 4.506793 5.344417 4.653005 43 H 6.815870 5.598946 6.650983 8.332525 9.348826 44 H 7.244221 8.325858 3.662486 4.640535 7.107509 45 H 8.026968 6.782052 7.417663 9.289806 11.168918 46 H 5.484457 4.851450 4.468859 6.039704 9.508463 47 H 9.750031 8.557644 8.798336 10.735788 13.276508 48 H 7.809838 7.144053 6.524253 8.104419 11.935777 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473562 7.597257 0.000000 44 H 5.767376 4.166331 9.282247 0.000000 45 H 11.639410 9.143766 2.246335 10.010915 0.000000 46 H 8.494643 8.087956 4.795982 7.560323 4.296988 47 H 13.190840 11.066381 4.697613 11.212171 2.451832 48 H 10.536134 10.232625 6.345081 9.104679 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760315 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3963200053 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1622 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.58D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000002847 -0.000002037 2 9 0.000000233 -0.000002224 -0.000000729 3 9 -0.000000172 0.000001155 -0.000000194 4 8 -0.000000226 0.000001306 0.000000559 5 7 0.000000121 -0.000001045 0.000002732 6 7 0.000000046 -0.000000159 -0.000001124 7 7 -0.000000378 0.000000273 0.000003512 8 7 0.000000018 -0.000001004 0.000004695 9 7 -0.000000369 0.000002465 0.000000022 10 6 0.000000074 -0.000000087 0.000000122 11 6 0.000000111 -0.000000289 -0.000001562 12 6 0.000000097 -0.000001221 0.000001202 13 6 -0.000000099 0.000000363 -0.000000126 14 6 0.000000040 0.000000969 -0.000002633 15 6 0.000000280 -0.000000990 -0.000001584 16 6 0.000000177 -0.000000836 -0.000000242 17 6 -0.000000198 0.000001756 0.000000359 18 6 0.000000162 -0.000000994 -0.000001354 19 6 0.000000062 -0.000000554 -0.000000458 20 6 -0.000000297 0.000002046 0.000000280 21 6 0.000000006 -0.000001898 0.000003480 22 6 0.000000477 -0.000002638 -0.000001713 23 6 -0.000000031 0.000000935 -0.000000206 24 6 0.000000123 -0.000000335 -0.000001051 25 6 -0.000000400 0.000000170 0.000004799 26 6 0.000000156 -0.000001132 -0.000001260 27 6 -0.000000109 0.000001243 -0.000000709 28 6 0.000000017 -0.000000444 -0.000000922 29 6 -0.000000184 0.000001956 -0.000000333 30 6 -0.000000103 0.000001142 -0.000000562 31 6 -0.000000076 0.000001904 -0.000000340 32 1 0.000000270 -0.000001307 -0.000001967 33 1 0.000000085 -0.000001395 0.000001335 34 1 0.000000216 -0.000002391 0.000000828 35 1 -0.000000086 0.000001947 -0.000002258 36 1 -0.000000021 0.000001430 -0.000002697 37 1 0.000000149 0.000000675 -0.000003811 38 1 -0.000000257 0.000001407 0.000001648 39 1 -0.000000326 0.000002652 0.000000613 40 1 0.000000222 -0.000001477 -0.000000740 41 1 -0.000000404 0.000003192 0.000000527 42 1 0.000000108 -0.000002907 0.000003239 43 1 0.000000547 -0.000003451 -0.000001853 44 1 -0.000000454 0.000001010 0.000005644 45 1 0.000000361 -0.000002360 -0.000001418 46 1 -0.000000201 0.000001872 -0.000000594 47 1 0.000000205 -0.000001065 -0.000000995 48 1 -0.000000360 0.000003181 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001525 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 0.000000043 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 98 DE= -1.86D-11 DEPred=-1.02D-11 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00047 0.00189 0.00286 0.00310 0.00481 Eigenvalues --- 0.00565 0.00994 0.01232 0.01499 0.01525 Eigenvalues --- 0.01815 0.01930 0.01965 0.02063 0.02086 Eigenvalues --- 0.02120 0.02139 0.02163 0.02175 0.02187 Eigenvalues --- 0.02208 0.02215 0.02221 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02293 0.02352 0.02471 Eigenvalues --- 0.02520 0.02832 0.02962 0.03924 0.04681 Eigenvalues --- 0.04906 0.04962 0.05548 0.05611 0.05666 Eigenvalues --- 0.05729 0.05892 0.06497 0.06818 0.07124 Eigenvalues --- 0.07497 0.08226 0.08998 0.09429 0.12383 Eigenvalues --- 0.13700 0.14695 0.15058 0.15488 0.15974 Eigenvalues --- 0.15994 0.16001 0.16005 0.16013 0.16040 Eigenvalues --- 0.16065 0.16109 0.16235 0.16837 0.17003 Eigenvalues --- 0.17875 0.18659 0.20367 0.21539 0.21973 Eigenvalues --- 0.22656 0.22809 0.23331 0.23882 0.24076 Eigenvalues --- 0.24226 0.24489 0.24887 0.24962 0.24996 Eigenvalues --- 0.25164 0.25848 0.26049 0.26688 0.27417 Eigenvalues --- 0.28575 0.29351 0.30029 0.30696 0.31528 Eigenvalues --- 0.32007 0.32958 0.34116 0.34455 0.34488 Eigenvalues --- 0.34546 0.34580 0.34801 0.35207 0.35391 Eigenvalues --- 0.35416 0.35432 0.35487 0.35528 0.35591 Eigenvalues --- 0.35651 0.35844 0.35990 0.36110 0.36560 Eigenvalues --- 0.36862 0.41337 0.42020 0.42562 0.42976 Eigenvalues --- 0.43190 0.43979 0.45384 0.45873 0.46325 Eigenvalues --- 0.46549 0.47177 0.47424 0.47677 0.47965 Eigenvalues --- 0.48841 0.49461 0.50016 0.50535 0.52234 Eigenvalues --- 0.53292 0.54402 0.56693 0.57293 0.61541 Eigenvalues --- 0.63417 0.66342 1.26897 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-3.64816697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17904 0.82096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 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 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.749846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701375 2.561198 2 9 0 -3.564269 -1.136296 1.728145 3 9 0 -6.998724 -1.092928 -1.443938 4 8 0 -0.864809 0.296754 -1.249731 5 7 0 -2.135891 2.031928 0.742678 6 7 0 1.551022 -1.019910 0.226960 7 7 0 -1.833857 2.740143 -0.365702 8 7 0 -3.515690 3.729791 0.759749 9 7 0 8.659667 0.910933 -1.678113 10 6 0 -1.554961 -0.206878 -0.135087 11 6 0 -0.884064 -1.560072 0.255049 12 6 0 -1.434257 0.798759 1.032655 13 6 0 -3.029954 -0.450572 -0.476177 14 6 0 -0.801540 -2.504389 -0.945373 15 6 0 0.479743 -1.381699 0.865181 16 6 0 -3.962326 -0.899071 0.459797 17 6 0 -3.507828 -0.232054 -1.769786 18 6 0 2.650982 -0.965551 1.052782 19 6 0 -5.296979 -1.122471 0.166611 20 6 0 -4.838919 -0.442356 -2.115221 21 6 0 -3.140144 2.632427 1.397425 22 6 0 2.402170 -1.304275 2.359826 23 6 0 -5.712412 -0.884556 -1.134644 24 6 0 3.947837 -0.566669 0.488032 25 6 0 -2.691176 3.746060 -0.312330 26 6 0 5.110771 -0.517920 1.271243 27 6 0 4.033807 -0.223785 -0.869042 28 6 0 6.322884 -0.138960 0.720177 29 6 0 5.241061 0.156694 -1.431930 30 6 0 6.395028 0.201308 -0.638399 31 6 0 7.643424 0.592519 -1.211586 32 1 0 -1.525321 -2.012128 1.017948 33 1 0 -0.377110 1.029839 1.187020 34 1 0 -1.850470 0.392200 1.954317 35 1 0 -0.146616 -2.086719 -1.711477 36 1 0 -1.792529 -2.664963 -1.377567 37 1 0 -0.401291 -3.472334 -0.632991 38 1 0 -1.066614 1.250611 -1.305549 39 1 0 -2.801696 0.105736 -2.519910 40 1 0 -5.984014 -1.469541 0.929087 41 1 0 -5.197456 -0.269602 -3.123649 42 1 0 -3.552825 2.246299 2.319165 43 1 0 3.084786 -1.344043 3.196601 44 1 0 -2.712577 4.514152 -1.073347 45 1 0 5.075971 -0.779066 2.323664 46 1 0 3.135648 -0.260151 -1.475017 47 1 0 7.215964 -0.105130 1.334867 48 1 0 5.296515 0.420124 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057329 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332289 8.711795 3.122573 4.813835 7 N 5.913831 4.733424 6.521570 2.773214 1.349556 8 N 7.137526 4.961749 6.344003 4.780264 2.187893 9 N 9.346055 12.853729 15.787828 9.553867 11.120294 10 C 3.849576 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655250 2.960590 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254168 9.968282 4.388139 5.656430 19 C 6.530143 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939220 3.806905 6.069617 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124973 5.859984 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128192 5.189112 6.620370 25 C 7.055334 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709045 12.423474 6.536556 7.700339 27 C 4.972832 8.081387 11.081636 4.940883 6.763953 28 C 6.072931 9.988316 13.529918 7.465475 8.732934 29 C 6.289789 9.444137 12.303415 6.110193 7.916113 30 C 6.761423 10.323629 13.480227 7.286156 8.833749 31 C 8.185746 11.715085 14.740665 8.513458 10.076014 32 H 2.767336 2.329973 6.071569 3.302965 4.099141 33 H 3.258788 3.891393 7.434638 2.590950 2.072422 34 H 3.393684 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928966 2.531788 5.190698 36 H 4.786443 3.888616 5.438765 3.106247 5.164699 37 H 3.829630 4.586553 7.060123 3.847237 5.932807 38 H 5.193105 4.597706 6.379753 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933468 2.569963 2.608202 5.837234 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844865 3.433858 6.097999 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169391 6.683890 44 H 7.989775 6.364063 7.067371 4.607798 3.129209 45 H 4.428954 8.668102 12.652730 7.015654 7.900136 46 H 4.904739 7.477752 10.168578 4.045313 6.161244 47 H 6.771441 10.836577 14.517398 8.493560 9.611186 48 H 7.113938 9.933193 12.431474 6.284719 8.260904 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608567 10.732310 12.732967 0.000000 10 C 3.230980 2.969158 4.488045 10.390816 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587282 2.425707 3.605244 10.452184 1.545800 13 C 4.669463 3.409328 4.386215 11.829860 1.533406 14 C 3.018706 5.376506 7.009925 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519585 4.296011 4.660023 12.929095 2.574573 17 C 5.495423 3.688846 4.700513 12.221406 2.546873 18 C 1.376535 5.988158 7.756284 6.861725 4.435829 19 C 6.849034 5.215013 5.202812 14.224124 3.864198 20 C 6.830133 4.713758 5.236716 13.573293 3.841973 21 C 6.059422 2.196954 1.323584 12.314951 3.594865 22 C 2.313965 6.459856 7.932410 7.769708 4.804972 23 C 7.391194 5.364038 5.450368 14.493992 4.329291 24 C 2.453224 6.715047 8.616126 5.392294 5.549641 25 C 6.403245 1.322767 1.352569 11.779004 4.116809 26 C 3.743573 7.843623 9.629149 4.830630 6.819567 27 C 2.828296 6.593004 8.676325 4.831228 5.636781 28 C 4.877500 8.717842 10.571959 3.509220 7.924426 29 C 4.213395 7.606938 9.708303 3.509466 6.928196 30 C 5.069972 8.615950 10.612603 2.590977 7.976357 31 C 6.464264 9.754315 11.758166 1.162663 9.295600 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973362 2.730970 4.162089 9.480847 2.159808 34 H 4.067919 3.300848 3.916562 11.132233 2.193589 35 H 2.788833 5.287389 7.161662 9.302562 2.828823 36 H 4.057097 5.499159 6.959187 11.051052 2.764485 37 H 3.250449 6.381109 7.969304 10.119598 3.498866 38 H 3.788914 1.921114 4.050896 9.739340 1.932030 39 H 5.268636 3.537998 4.939608 11.520408 2.709143 40 H 7.581023 6.051588 5.757981 15.063251 4.726869 41 H 7.571757 5.289484 5.822737 13.982243 4.712028 42 H 6.410515 3.226026 2.152651 12.919226 4.004109 43 H 3.358015 7.318717 8.674579 7.741256 5.824135 44 H 7.105977 2.102384 2.149524 11.944742 4.950609 45 H 4.108460 8.207511 9.828135 5.631447 7.095218 46 H 2.446426 5.910019 8.071810 5.650440 4.878531 47 H 5.844301 9.637778 11.410775 3.492092 8.893832 48 H 4.842047 7.791467 9.956064 3.492745 7.269649 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832719 5.824579 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571904 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938461 5.579242 7.045051 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680416 8.326429 6.619280 4.728363 27 C 5.218688 5.878926 7.078312 5.346734 4.120639 28 C 7.360435 7.819859 9.434190 7.689390 5.975593 29 C 6.581059 7.144669 8.348169 6.620507 5.505771 30 C 7.542274 8.027894 9.448892 7.694519 6.305336 31 C 8.916430 9.353259 10.749413 8.998840 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185004 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391033 7.026957 42 H 5.086386 2.870333 3.919240 6.387160 5.615874 43 H 4.944812 5.449405 7.188716 5.797058 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821972 8.582135 6.943232 4.859593 46 H 4.565196 5.319187 6.248887 4.562738 3.713251 47 H 8.300200 8.702567 10.410478 8.673886 6.872183 48 H 7.043917 7.602983 8.609001 6.935621 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286219 6.826519 4.501789 4.967778 22 C 6.654406 7.289131 1.372955 8.007505 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797221 1.469654 9.267084 9.165122 25 C 4.877422 4.314682 7.252686 5.542760 5.040441 26 C 9.117281 9.143841 2.509713 10.483652 10.510480 27 C 8.133878 7.595240 2.481094 9.431001 8.962478 28 C 10.316546 10.141572 3.778457 11.674542 11.520302 29 C 9.454925 8.764036 3.760549 10.735077 10.120856 30 C 10.473379 9.976693 4.270776 11.794213 11.348871 31 C 11.819975 11.195621 5.699072 13.126106 12.557723 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548030 3.839392 4.089584 5.566257 4.988451 36 H 3.346984 3.002521 5.342227 4.128551 3.842474 37 H 4.527344 4.630582 4.294433 5.488987 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781608 7.099783 4.361672 5.342910 43 H 7.572971 8.328510 2.219775 8.915376 9.581941 44 H 5.763279 4.862501 7.957093 6.323618 5.493068 45 H 9.229259 9.525605 2.744174 10.600419 10.868400 46 H 7.384644 6.650072 2.668756 8.634103 8.002298 47 H 11.240563 11.164887 4.653918 12.608471 12.543406 48 H 9.804362 8.857214 4.628125 11.028204 10.178705 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829475 2.537077 9.800742 0.000000 25 C 2.089262 7.654310 5.589872 7.957179 0.000000 26 C 8.832792 3.023225 11.093422 1.402929 9.031036 27 C 8.047384 3.775617 9.772203 1.402359 7.829111 28 C 9.883731 4.406632 12.200189 2.424391 9.869788 29 C 9.185809 4.956929 11.006868 2.425270 8.778236 30 C 10.048603 5.215271 12.166160 2.801318 9.758621 31 C 11.280669 6.619936 13.437486 4.229632 10.842391 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814179 6.125396 4.662895 3.870505 34 H 2.644239 4.596457 5.107483 6.057210 4.134350 35 H 6.395062 4.866625 5.723287 4.890086 6.515650 36 H 6.130170 5.780578 4.312116 6.390235 6.560755 37 H 6.992282 4.638623 5.929271 5.349251 7.579683 38 H 3.676277 5.656402 5.115817 5.627092 3.138940 39 H 4.673781 7.271876 3.372226 7.419976 4.258824 40 H 5.013290 8.508960 2.162165 9.982553 6.291771 41 H 5.752775 9.428328 2.144642 9.837118 5.505497 42 H 1.081205 6.933267 5.137594 8.217406 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460702 44 H 3.135031 8.473571 6.176472 8.521371 1.081467 45 H 8.944313 2.725135 11.329617 2.165027 9.367699 46 H 7.483548 4.041560 8.876593 2.146432 7.166131 47 H 10.712007 5.065679 13.185177 3.407463 10.756223 48 H 9.546096 5.899337 11.167645 3.408631 8.920547 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702586 5.025450 6.817180 6.259802 7.062611 34 H 7.053637 6.555571 8.283052 7.862057 8.645626 35 H 6.244827 4.653618 7.180608 5.842782 7.012822 36 H 7.699451 6.337518 8.754493 7.578660 8.706203 37 H 6.537392 5.502625 7.626071 6.756054 7.725647 38 H 6.922980 5.327165 7.787115 6.403077 7.564538 39 H 8.795961 7.039748 9.685866 8.116171 9.387702 40 H 11.140776 10.253873 12.380380 11.585393 12.589258 41 H 11.208760 9.502714 12.145382 10.583302 11.865240 42 H 9.154067 8.592029 10.284738 9.786193 10.577757 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592894 8.246422 10.320257 9.076143 10.086539 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382931 3.255846 0.000000 34 H 10.009850 2.600635 1.779359 0.000000 35 H 8.253056 3.058782 4.262317 4.741962 0.000000 36 H 9.983784 2.497216 4.715091 4.522284 1.776201 37 H 9.031901 2.474115 4.856190 4.871233 1.774238 38 H 8.735370 4.031689 2.595584 3.460929 3.485534 39 H 10.537989 4.316355 4.524811 4.583187 3.536930 40 H 13.947818 4.492465 6.144168 4.647941 6.436512 41 H 13.011051 5.802913 6.595920 6.117683 5.550417 42 H 11.855681 4.892662 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653865 5.377227 5.923070 44 H 11.074523 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856636 7.034477 6.728130 46 H 4.595268 5.568566 4.592383 6.086647 3.763711 47 H 2.674670 8.952493 7.678853 9.101169 8.210633 48 H 2.674656 8.044177 6.784514 8.412403 6.042097 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703721 2.407472 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344423 4.653006 43 H 6.815867 5.598940 6.650994 8.332529 9.348824 44 H 7.244220 8.325858 3.662486 4.640540 7.107504 45 H 8.026955 6.782027 7.417690 9.289818 11.168923 46 H 5.484482 4.851501 4.468795 6.039680 9.508447 47 H 9.750025 8.557633 8.798349 10.735795 13.276509 48 H 7.809861 7.144099 6.524196 8.104396 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473564 7.597258 0.000000 44 H 5.767379 4.166331 9.282258 0.000000 45 H 11.639419 9.143794 2.246337 10.010959 0.000000 46 H 8.494628 8.087879 4.795980 7.560227 4.296988 47 H 13.190846 11.066385 4.697615 11.212189 2.451832 48 H 10.536119 10.232544 6.345081 9.104575 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968623961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3491. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2811 2621. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.38D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000468 -0.000002889 -0.000001978 2 9 0.000000300 -0.000002233 -0.000000706 3 9 -0.000000157 0.000001155 -0.000000200 4 8 -0.000000191 0.000001368 0.000000543 5 7 -0.000000090 -0.000000971 0.000002784 6 7 0.000000081 -0.000000193 -0.000001263 7 7 -0.000000211 0.000000265 0.000003457 8 7 -0.000000184 -0.000001136 0.000004895 9 7 -0.000000279 0.000002471 -0.000000032 10 6 -0.000000017 -0.000000024 0.000000139 11 6 0.000000095 -0.000000328 -0.000001575 12 6 0.000000089 -0.000001315 0.000001233 13 6 -0.000000058 0.000000332 -0.000000009 14 6 0.000000041 0.000001000 -0.000002628 15 6 0.000000193 -0.000000972 -0.000001520 16 6 0.000000124 -0.000000808 -0.000000409 17 6 -0.000000187 0.000001754 0.000000363 18 6 0.000000206 -0.000001026 -0.000001341 19 6 0.000000101 -0.000000566 -0.000000442 20 6 -0.000000277 0.000002071 0.000000244 21 6 0.000000060 -0.000001871 0.000003540 22 6 0.000000397 -0.000002584 -0.000001684 23 6 -0.000000078 0.000000902 -0.000000118 24 6 0.000000103 -0.000000314 -0.000001081 25 6 -0.000000261 0.000000161 0.000004689 26 6 0.000000210 -0.000001129 -0.000001173 27 6 -0.000000086 0.000001243 -0.000000737 28 6 0.000000108 -0.000000410 -0.000000928 29 6 -0.000000186 0.000001948 -0.000000409 30 6 -0.000000082 0.000001148 -0.000000550 31 6 -0.000000265 0.000001850 -0.000000230 32 1 0.000000266 -0.000001289 -0.000001982 33 1 0.000000063 -0.000001384 0.000001331 34 1 0.000000247 -0.000002361 0.000000797 35 1 -0.000000098 0.000001919 -0.000002255 36 1 -0.000000008 0.000001430 -0.000002691 37 1 0.000000142 0.000000677 -0.000003803 38 1 -0.000000254 0.000001400 0.000001648 39 1 -0.000000362 0.000002663 0.000000604 40 1 0.000000223 -0.000001480 -0.000000757 41 1 -0.000000410 0.000003201 0.000000499 42 1 0.000000165 -0.000002892 0.000003139 43 1 0.000000514 -0.000003461 -0.000001844 44 1 -0.000000451 0.000001038 0.000005610 45 1 0.000000382 -0.000002321 -0.000001451 46 1 -0.000000186 0.000001861 -0.000000608 47 1 0.000000175 -0.000001058 -0.000000984 48 1 -0.000000373 0.000003157 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005610 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000017 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 99 DE= 3.18D-12 DEPred=-1.75D-11 R=-1.82D-01 Trust test=-1.82D-01 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00043 0.00182 0.00288 0.00309 0.00483 Eigenvalues --- 0.00568 0.00995 0.01238 0.01499 0.01532 Eigenvalues --- 0.01814 0.01943 0.01965 0.02064 0.02086 Eigenvalues --- 0.02120 0.02139 0.02164 0.02174 0.02188 Eigenvalues --- 0.02210 0.02215 0.02221 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02293 0.02356 0.02472 Eigenvalues --- 0.02520 0.02839 0.02977 0.03921 0.04662 Eigenvalues --- 0.04913 0.04973 0.05555 0.05613 0.05666 Eigenvalues --- 0.05801 0.05896 0.06472 0.06835 0.07164 Eigenvalues --- 0.07504 0.08226 0.08994 0.09431 0.12411 Eigenvalues --- 0.13697 0.14727 0.15085 0.15477 0.15973 Eigenvalues --- 0.15994 0.16001 0.16005 0.16013 0.16040 Eigenvalues --- 0.16067 0.16109 0.16237 0.16833 0.17005 Eigenvalues --- 0.17883 0.18744 0.20407 0.21578 0.21977 Eigenvalues --- 0.22676 0.22834 0.23330 0.23881 0.24090 Eigenvalues --- 0.24219 0.24491 0.24899 0.24963 0.24999 Eigenvalues --- 0.25177 0.25855 0.26089 0.26682 0.27443 Eigenvalues --- 0.28632 0.29353 0.30344 0.30703 0.31528 Eigenvalues --- 0.31993 0.32976 0.34107 0.34455 0.34490 Eigenvalues --- 0.34547 0.34576 0.34803 0.35214 0.35407 Eigenvalues --- 0.35416 0.35437 0.35490 0.35526 0.35594 Eigenvalues --- 0.35658 0.35855 0.35981 0.36120 0.36550 Eigenvalues --- 0.36909 0.41309 0.42022 0.42594 0.42988 Eigenvalues --- 0.43195 0.44021 0.45443 0.45891 0.46344 Eigenvalues --- 0.46540 0.47185 0.47436 0.47682 0.47966 Eigenvalues --- 0.48852 0.49539 0.49987 0.50510 0.52318 Eigenvalues --- 0.53342 0.54388 0.56706 0.57319 0.61529 Eigenvalues --- 0.63406 0.66342 1.26870 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.48085115D-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: 0.65061 0.34939 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 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1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 -0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 -0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 -0.00000 0.00001 0.00000 -0.92398 D31 1.24451 0.00000 -0.00000 0.00001 0.00000 1.24452 D32 -2.99043 0.00000 -0.00000 0.00001 0.00000 -2.99043 D33 -2.99452 0.00000 -0.00000 0.00001 0.00000 -2.99451 D34 -0.82602 0.00000 -0.00000 0.00001 0.00000 -0.82601 D35 1.22222 0.00000 -0.00000 0.00001 0.00000 1.22223 D36 1.17262 -0.00000 -0.00000 0.00001 0.00000 1.17263 D37 -2.94206 -0.00000 -0.00000 0.00001 0.00000 -2.94206 D38 -0.89382 -0.00000 -0.00000 0.00001 0.00000 -0.89382 D39 1.16669 -0.00000 -0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 -0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 -0.00000 0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 -0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 -0.00000 0.00000 -0.00000 -0.95885 D46 -3.04336 0.00000 -0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 -0.00000 0.00000 0.00000 1.13880 D48 -3.09562 -0.00000 -0.00000 0.00000 0.00000 -3.09561 D49 0.04995 -0.00000 -0.00000 0.00000 0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 -0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 -0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06340 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-0.00000 0.00000 0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11891 -0.00000 -0.00001 -0.00001 -0.00002 -3.11893 D90 0.02293 -0.00000 -0.00001 -0.00001 -0.00002 0.02291 D91 0.02154 -0.00000 -0.00001 -0.00001 -0.00002 0.02151 D92 -3.11981 -0.00000 -0.00001 -0.00001 -0.00002 -3.11983 D93 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-2.110299D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701398 2.561190 2 9 0 -3.564266 -1.136290 1.728149 3 9 0 -6.998730 -1.092918 -1.443924 4 8 0 -0.864812 0.296746 -1.249739 5 7 0 -2.135881 2.031926 0.742674 6 7 0 1.551019 -1.019913 0.226957 7 7 0 -1.833851 2.740138 -0.365710 8 7 0 -3.515672 3.729796 0.759751 9 7 0 8.659662 0.910956 -1.678099 10 6 0 -1.554961 -0.206882 -0.135092 11 6 0 -0.884066 -1.560077 0.255043 12 6 0 -1.434249 0.798756 1.032649 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801544 -2.504394 -0.945380 15 6 0 0.479741 -1.381708 0.865175 16 6 0 -3.962326 -0.899066 0.459801 17 6 0 -3.507833 -0.232055 -1.769785 18 6 0 2.650980 -0.965558 1.052779 19 6 0 -5.296980 -1.122463 0.166620 20 6 0 -4.838925 -0.442354 -2.115215 21 6 0 -3.140126 2.632431 1.397427 22 6 0 2.402168 -1.304295 2.359821 23 6 0 -5.712417 -0.884549 -1.134634 24 6 0 3.947834 -0.566670 0.488033 25 6 0 -2.691165 3.746059 -0.312334 26 6 0 5.110764 -0.517904 1.271250 27 6 0 4.033808 -0.223796 -0.869043 28 6 0 6.322876 -0.138937 0.720187 29 6 0 5.241061 0.156689 -1.431928 30 6 0 6.395024 0.201319 -0.638392 31 6 0 7.643420 0.592537 -1.211575 32 1 0 -1.525324 -2.012133 1.017941 33 1 0 -0.377101 1.029833 1.187009 34 1 0 -1.850460 0.392199 1.954313 35 1 0 -0.146619 -2.086724 -1.711483 36 1 0 -1.792533 -2.664964 -1.377575 37 1 0 -0.401297 -3.472340 -0.632998 38 1 0 -1.066615 1.250604 -1.305558 39 1 0 -2.801702 0.105730 -2.519912 40 1 0 -5.984014 -1.469529 0.929098 41 1 0 -5.197466 -0.269601 -3.123643 42 1 0 -3.552802 2.246307 2.319170 43 1 0 3.084785 -1.344071 3.196595 44 1 0 -2.712568 4.514149 -1.073353 45 1 0 5.075960 -0.779039 2.323673 46 1 0 3.135653 -0.260175 -1.475023 47 1 0 7.215952 -0.105094 1.334881 48 1 0 5.296519 0.420110 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596239 4.267138 6.292363 0.000000 5 N 5.057337 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332285 8.711796 3.122573 4.813826 7 N 5.913842 4.733421 6.521568 2.773213 1.349556 8 N 7.137533 4.961748 6.344008 4.780265 2.187893 9 N 9.346056 12.853722 15.787831 9.553866 11.120273 10 C 3.849580 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655258 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917918 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388142 5.656422 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939226 3.806906 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124980 5.859985 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128192 5.189114 6.620357 25 C 7.055344 5.363134 6.576573 4.013982 2.087973 26 C 4.698443 8.709035 12.423472 6.536554 7.700317 27 C 4.972833 8.081385 11.081641 4.940888 6.763947 28 C 6.072931 9.988306 13.529916 7.465472 8.732910 29 C 6.289789 9.444134 12.303420 6.110196 7.916103 30 C 6.761423 10.323622 13.480230 7.286156 8.833731 31 C 8.185746 11.715077 14.740668 8.513457 10.075994 32 H 2.767334 2.329974 6.071566 3.302964 4.099142 33 H 3.258799 3.891393 7.434639 2.590950 2.072422 34 H 3.393688 2.307501 6.344941 3.353590 2.058698 35 H 4.382837 4.941124 6.928974 2.531786 5.190697 36 H 4.786440 3.888625 5.438770 3.106242 5.164700 37 H 3.829622 4.586558 7.060125 3.847236 5.932807 38 H 5.193115 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442310 42 H 5.844868 3.433861 6.098009 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169399 6.683894 44 H 7.989785 6.364060 7.067369 4.607798 3.129209 45 H 4.428954 8.668090 12.652725 7.015651 7.900109 46 H 4.904740 7.477753 10.168586 4.045322 6.161248 47 H 6.771441 10.836564 14.517395 8.493555 9.611157 48 H 7.113938 9.933192 12.431482 6.284723 8.260898 6 7 8 9 10 6 N 0.000000 7 N 5.093779 0.000000 8 N 6.965268 2.252688 0.000000 9 N 7.608568 10.732292 12.732939 0.000000 10 C 3.230977 2.969157 4.488047 10.390811 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587273 2.425707 3.605244 10.452167 1.545800 13 C 4.669462 3.409326 4.386218 11.829858 1.533406 14 C 3.018710 5.376504 7.009927 10.085431 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519583 4.296009 4.660025 12.929091 2.574573 17 C 5.495424 3.688845 4.700519 12.221408 2.546873 18 C 1.376535 5.988155 7.756275 6.861725 4.435827 19 C 6.849033 5.215011 5.202815 14.224123 3.864199 20 C 6.830135 4.713757 5.236723 13.573297 3.841973 21 C 6.059411 2.196954 1.323584 12.314923 3.594866 22 C 2.313965 6.459862 7.932410 7.769708 4.804974 23 C 7.391195 5.364036 5.450373 14.493994 4.329291 24 C 2.453225 6.715038 8.616111 5.392294 5.549638 25 C 6.403237 1.322767 1.352569 11.778981 4.116809 26 C 3.743573 7.843605 9.629121 4.830630 6.819561 27 C 2.828296 6.593002 8.676318 4.831228 5.636782 28 C 4.877500 8.717822 10.571928 3.509220 7.924419 29 C 4.213395 7.606932 9.708291 3.509466 6.928195 30 C 5.069972 8.615935 10.612579 2.590977 7.976352 31 C 6.464264 9.754298 11.758139 1.162663 9.295595 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973349 2.730971 4.162088 9.480826 2.159808 34 H 4.067908 3.300848 3.916562 11.132214 2.193589 35 H 2.788837 5.287387 7.161663 9.302569 2.828823 36 H 4.057100 5.499156 6.959190 11.051059 2.764484 37 H 3.250456 6.381108 7.969305 10.119610 3.498866 38 H 3.788913 1.921114 4.050897 9.739334 1.932030 39 H 5.268638 3.537998 4.939614 11.520413 2.709143 40 H 7.581021 6.051585 5.757983 15.063248 4.726869 41 H 7.571759 5.289483 5.822744 13.982250 4.712028 42 H 6.410503 3.226026 2.152651 12.919196 4.004112 43 H 3.358015 7.318727 8.674582 7.741256 5.824138 44 H 7.105971 2.102384 2.149524 11.944720 4.950608 45 H 4.108460 8.207488 9.828101 5.631447 7.095210 46 H 2.446426 5.910027 8.071815 5.650440 4.878536 47 H 5.844301 9.637753 11.410737 3.492092 8.893824 48 H 4.842047 7.791465 9.956058 3.492745 7.269649 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449978 5.905586 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431395 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938462 5.579231 7.045050 5.325978 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680398 8.326424 6.619288 4.728364 27 C 5.218689 5.878920 7.078314 5.346736 4.120639 28 C 7.360435 7.819839 9.434185 7.689398 5.975594 29 C 6.581060 7.144660 8.348170 6.620511 5.505771 30 C 7.542274 8.027878 9.448890 7.694525 6.305336 31 C 8.916431 9.353243 10.749411 8.998847 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615871 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821950 8.582128 6.943242 4.859594 46 H 4.565196 5.319188 6.248894 4.562736 3.713251 47 H 8.300201 8.702544 10.410471 8.673896 6.872184 48 H 7.043917 7.602977 8.609004 6.935623 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286225 6.826508 4.501793 4.967784 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797223 1.469654 9.267082 9.165124 25 C 4.877421 4.314684 7.252681 5.542759 5.040442 26 C 9.117275 9.143840 2.509713 10.483646 10.510479 27 C 8.133879 7.595246 2.481094 9.431003 8.962484 28 C 10.316539 10.141571 3.778457 11.674537 11.520302 29 C 9.454925 8.764041 3.760549 10.735078 10.120863 30 C 10.473375 9.976695 4.270777 11.794211 11.348874 31 C 11.819971 11.195624 5.699072 13.126104 12.557727 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167560 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630582 4.294438 5.488991 5.574076 38 H 4.015311 2.893671 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781616 7.099770 4.361679 5.342919 43 H 7.572969 8.328512 2.219775 8.915372 9.581942 44 H 5.763277 4.862502 7.957090 6.323616 5.493069 45 H 9.229249 9.525602 2.744174 10.600411 10.868396 46 H 7.384649 6.650081 2.668756 8.634109 8.002308 47 H 11.240555 11.164884 4.653918 12.608464 12.543404 48 H 9.804365 8.857222 4.628126 11.028209 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829459 2.537077 9.800742 0.000000 25 C 2.089262 7.654315 5.589872 7.957168 0.000000 26 C 8.832764 3.023224 11.093419 1.402930 9.031014 27 C 8.047376 3.775618 9.772207 1.402359 7.829108 28 C 9.883701 4.406632 12.200187 2.424391 9.869763 29 C 9.185796 4.956929 11.006872 2.425270 8.778228 30 C 10.048580 5.215271 12.166162 2.801318 9.758603 31 C 11.280644 6.619936 13.437488 4.229632 10.842370 32 H 4.931893 4.210329 4.841154 5.685563 6.023752 33 H 3.201079 3.814181 6.125397 4.662880 3.870505 34 H 2.644239 4.596453 5.107484 6.057196 4.134350 35 H 6.395063 4.866624 5.723293 4.890090 6.515650 36 H 6.130175 5.780577 4.312121 6.390239 6.560754 37 H 6.992284 4.638621 5.929274 5.349259 7.579683 38 H 3.676278 5.656410 5.115815 5.627092 3.138941 39 H 4.673788 7.271880 3.372226 7.419979 4.258827 40 H 5.013293 8.508955 2.162165 9.982550 6.291769 41 H 5.752783 9.428330 2.144642 9.837121 5.505499 42 H 1.081205 6.933261 5.137603 8.217387 3.149046 43 H 7.602572 1.080620 9.816388 2.947119 8.460710 44 H 3.135031 8.473577 6.176471 8.521362 1.081467 45 H 8.944279 2.725135 11.329611 2.165027 9.367672 46 H 7.483551 4.041561 8.876601 2.146432 7.166140 47 H 10.711971 5.065679 13.185173 3.407463 10.756192 48 H 9.546088 5.899337 11.167652 3.408631 8.920545 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702564 5.025441 6.817157 6.259789 7.062592 34 H 7.053616 6.555563 8.283030 7.862046 8.645609 35 H 6.244835 4.653620 7.180616 5.842786 7.012828 36 H 7.699458 6.337520 8.754500 7.578663 8.706209 37 H 6.537405 5.502628 7.626086 6.756060 7.725658 38 H 6.922974 5.327168 7.787108 6.403078 7.564534 39 H 8.795962 7.039755 9.685867 8.116178 9.387706 40 H 11.140769 10.253874 12.380373 11.585393 12.589255 41 H 11.208761 9.502722 12.145384 10.583311 11.865246 42 H 9.154036 8.592018 10.284705 9.786178 10.577732 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592874 8.246421 10.320234 9.076137 10.086522 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382910 3.255849 0.000000 34 H 10.009832 2.600638 1.779359 0.000000 35 H 8.253063 3.058782 4.262312 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031913 2.474114 4.856189 4.871233 1.774238 38 H 8.735365 4.031689 2.595585 3.460930 3.485532 39 H 10.537993 4.316352 4.524812 4.583188 3.536931 40 H 13.947815 4.492464 6.144168 4.647942 6.436519 41 H 13.011058 5.802909 6.595920 6.117684 5.550422 42 H 11.855653 4.892666 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653870 5.377225 5.923068 44 H 11.074504 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856611 7.034452 6.728139 46 H 4.595268 5.568566 4.592382 6.086646 3.763709 47 H 2.674670 8.952494 7.678827 9.101144 8.210642 48 H 2.674656 8.044178 6.784504 8.412395 6.042098 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703719 2.407471 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394143 7.165906 4.506796 5.344430 4.653012 43 H 6.815865 5.598936 6.651004 8.332533 9.348818 44 H 7.244218 8.325857 3.662486 4.640543 7.107501 45 H 8.026964 6.782044 7.417682 9.289817 11.168914 46 H 5.484480 4.851497 4.468806 6.039690 9.508452 47 H 9.750034 8.557651 8.798339 10.735794 13.276500 48 H 7.809862 7.144101 6.524200 8.104406 11.935764 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473565 7.597254 0.000000 44 H 5.767380 4.166331 9.282268 0.000000 45 H 11.639418 9.143756 2.246337 10.010933 0.000000 46 H 8.494639 8.087879 4.795981 7.560238 4.296988 47 H 13.190847 11.066345 4.697614 11.212159 2.451832 48 H 10.536130 10.232535 6.345081 9.104574 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969603437 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002891 -0.000001917 2 9 0.000000321 -0.000002225 -0.000000718 3 9 -0.000000111 0.000001164 -0.000000187 4 8 -0.000000182 0.000001355 0.000000579 5 7 0.000000006 -0.000001033 0.000002631 6 7 0.000000082 -0.000000179 -0.000001307 7 7 -0.000000262 0.000000292 0.000003534 8 7 -0.000000197 -0.000001071 0.000004802 9 7 -0.000000234 0.000002483 -0.000000059 10 6 -0.000000011 0.000000089 0.000000046 11 6 0.000000166 -0.000000402 -0.000001537 12 6 0.000000080 -0.000001279 0.000001207 13 6 -0.000000021 0.000000307 0.000000031 14 6 0.000000034 0.000001008 -0.000002646 15 6 0.000000193 -0.000000985 -0.000001517 16 6 0.000000117 -0.000000808 -0.000000365 17 6 -0.000000257 0.000001776 0.000000285 18 6 0.000000218 -0.000001072 -0.000001343 19 6 0.000000098 -0.000000566 -0.000000448 20 6 -0.000000247 0.000002074 0.000000260 21 6 0.000000005 -0.000001826 0.000003543 22 6 0.000000376 -0.000002527 -0.000001704 23 6 -0.000000121 0.000000883 -0.000000143 24 6 0.000000083 -0.000000313 -0.000001077 25 6 -0.000000260 0.000000122 0.000004762 26 6 0.000000250 -0.000001130 -0.000001148 27 6 -0.000000090 0.000001257 -0.000000726 28 6 0.000000138 -0.000000400 -0.000001007 29 6 -0.000000124 0.000001979 -0.000000390 30 6 -0.000000036 0.000001148 -0.000000559 31 6 -0.000000434 0.000001799 -0.000000137 32 1 0.000000271 -0.000001275 -0.000001984 33 1 0.000000092 -0.000001416 0.000001335 34 1 0.000000232 -0.000002381 0.000000807 35 1 -0.000000100 0.000001916 -0.000002254 36 1 -0.000000014 0.000001432 -0.000002688 37 1 0.000000139 0.000000675 -0.000003796 38 1 -0.000000273 0.000001377 0.000001708 39 1 -0.000000357 0.000002674 0.000000613 40 1 0.000000217 -0.000001482 -0.000000757 41 1 -0.000000408 0.000003197 0.000000506 42 1 0.000000154 -0.000002918 0.000003168 43 1 0.000000518 -0.000003461 -0.000001836 44 1 -0.000000450 0.000001021 0.000005632 45 1 0.000000358 -0.000002349 -0.000001478 46 1 -0.000000198 0.000001880 -0.000000616 47 1 0.000000162 -0.000001085 -0.000000990 48 1 -0.000000389 0.000003164 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000025 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 100 DE= -3.00D-11 DEPred=-2.11D-12 R= 1.42D+01 Trust test= 1.42D+01 RLast= 4.79D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 0 Eigenvalues --- 0.00046 0.00184 0.00281 0.00308 0.00478 Eigenvalues --- 0.00559 0.00993 0.01233 0.01497 0.01528 Eigenvalues --- 0.01814 0.01930 0.01964 0.02063 0.02087 Eigenvalues --- 0.02120 0.02139 0.02163 0.02174 0.02188 Eigenvalues --- 0.02207 0.02215 0.02221 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02293 0.02357 0.02472 Eigenvalues --- 0.02520 0.02834 0.02983 0.03921 0.04709 Eigenvalues --- 0.04901 0.04961 0.05548 0.05612 0.05666 Eigenvalues --- 0.05747 0.05895 0.06468 0.06835 0.07150 Eigenvalues --- 0.07499 0.08223 0.08994 0.09435 0.12385 Eigenvalues --- 0.13686 0.14718 0.15071 0.15484 0.15973 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16040 Eigenvalues --- 0.16063 0.16110 0.16238 0.16850 0.16998 Eigenvalues --- 0.17842 0.18682 0.20392 0.21570 0.21979 Eigenvalues --- 0.22668 0.22829 0.23332 0.23861 0.24082 Eigenvalues --- 0.24229 0.24493 0.24894 0.24962 0.25005 Eigenvalues --- 0.25168 0.25852 0.26070 0.26689 0.27427 Eigenvalues --- 0.28607 0.29350 0.30137 0.30693 0.31495 Eigenvalues --- 0.32008 0.32969 0.34114 0.34455 0.34488 Eigenvalues --- 0.34547 0.34581 0.34802 0.35206 0.35396 Eigenvalues --- 0.35416 0.35432 0.35486 0.35527 0.35591 Eigenvalues --- 0.35646 0.35848 0.35991 0.36112 0.36569 Eigenvalues --- 0.36879 0.41290 0.41998 0.42555 0.42985 Eigenvalues --- 0.43204 0.44005 0.45390 0.45882 0.46321 Eigenvalues --- 0.46567 0.47176 0.47437 0.47679 0.47966 Eigenvalues --- 0.48833 0.49465 0.50041 0.50539 0.52243 Eigenvalues --- 0.53314 0.54412 0.56690 0.57304 0.61544 Eigenvalues --- 0.63420 0.66341 1.26868 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-9.48838043D-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: 0.46608 0.53392 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.177631D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701375 2.561197 2 9 0 -3.564269 -1.136298 1.728144 3 9 0 -6.998724 -1.092928 -1.443939 4 8 0 -0.864810 0.296756 -1.249730 5 7 0 -2.135892 2.031928 0.742681 6 7 0 1.551022 -1.019910 0.226959 7 7 0 -1.833858 2.740144 -0.365699 8 7 0 -3.515691 3.729790 0.759753 9 7 0 8.659669 0.910928 -1.678113 10 6 0 -1.554961 -0.206877 -0.135087 11 6 0 -0.884064 -1.560071 0.255048 12 6 0 -1.434258 0.798759 1.032656 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801539 -2.504387 -0.945375 15 6 0 0.479743 -1.381699 0.865180 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507828 -0.232052 -1.769786 18 6 0 2.650982 -0.965550 1.052781 19 6 0 -5.296979 -1.122473 0.166610 20 6 0 -4.838919 -0.442354 -2.115221 21 6 0 -3.140145 2.632426 1.397428 22 6 0 2.402170 -1.304275 2.359825 23 6 0 -5.712412 -0.884556 -1.134645 24 6 0 3.947838 -0.566669 0.488032 25 6 0 -2.691177 3.746060 -0.312326 26 6 0 5.110770 -0.517911 1.271245 27 6 0 4.033810 -0.223794 -0.869045 28 6 0 6.322882 -0.138952 0.720179 29 6 0 5.241064 0.156683 -1.431933 30 6 0 6.395029 0.201306 -0.638399 31 6 0 7.643426 0.592515 -1.211586 32 1 0 -1.525320 -2.012128 1.017946 33 1 0 -0.377111 1.029839 1.187021 34 1 0 -1.850471 0.392199 1.954318 35 1 0 -0.146616 -2.086716 -1.711479 36 1 0 -1.792528 -2.664961 -1.377569 37 1 0 -0.401290 -3.472332 -0.632994 38 1 0 -1.066615 1.250613 -1.305548 39 1 0 -2.801696 0.105740 -2.519910 40 1 0 -5.984013 -1.469544 0.929085 41 1 0 -5.197457 -0.269599 -3.123649 42 1 0 -3.552826 2.246297 2.319168 43 1 0 3.084786 -1.344044 3.196600 44 1 0 -2.712578 4.514153 -1.073343 45 1 0 5.075967 -0.779048 2.323668 46 1 0 3.135653 -0.260167 -1.475022 47 1 0 7.215961 -0.105115 1.334871 48 1 0 5.296520 0.420105 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596231 4.267137 6.292363 0.000000 5 N 5.057328 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332289 8.711795 3.122573 4.813836 7 N 5.913831 4.733424 6.521570 2.773213 1.349556 8 N 7.137525 4.961750 6.344004 4.780264 2.187893 9 N 9.346055 12.853730 15.787829 9.553869 11.120298 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655249 2.960591 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254168 9.968283 4.388139 5.656430 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939219 3.806907 6.069618 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124973 5.859984 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128192 5.189113 6.620371 25 C 7.055334 5.363137 6.576573 4.013981 2.087973 26 C 4.698443 8.709044 12.423473 6.536555 7.700335 27 C 4.972833 8.081390 11.081638 4.940887 6.763961 28 C 6.072931 9.988316 13.529917 7.465474 8.732931 29 C 6.289789 9.444139 12.303417 6.110197 7.916120 30 C 6.761423 10.323630 13.480228 7.286158 8.833752 31 C 8.185746 11.715086 14.740666 8.513460 10.076017 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258787 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058699 35 H 4.382841 4.941118 6.928966 2.531788 5.190698 36 H 4.786444 3.888615 5.438765 3.106247 5.164699 37 H 3.829630 4.586552 7.060122 3.847237 5.932807 38 H 5.193104 4.597707 6.379753 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933468 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844864 3.433860 6.098000 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169391 6.683890 44 H 7.989774 6.364064 7.067371 4.607798 3.129209 45 H 4.428954 8.668100 12.652729 7.015651 7.900128 46 H 4.904740 7.477756 10.168581 4.045320 6.161257 47 H 6.771441 10.836575 14.517397 8.493558 9.611181 48 H 7.113938 9.933196 12.431476 6.284725 8.260915 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608567 10.732314 12.732972 0.000000 10 C 3.230980 2.969158 4.488045 10.390818 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587283 2.425707 3.605244 10.452187 1.545800 13 C 4.669464 3.409328 4.386215 11.829862 1.533406 14 C 3.018706 5.376505 7.009925 10.085422 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660024 12.929096 2.574573 17 C 5.495423 3.688846 4.700512 12.221407 2.546873 18 C 1.376535 5.988159 7.756285 6.861725 4.435829 19 C 6.849035 5.215014 5.202813 14.224125 3.864198 20 C 6.830134 4.713758 5.236716 13.573294 3.841973 21 C 6.059423 2.196954 1.323584 12.314955 3.594865 22 C 2.313965 6.459856 7.932410 7.769708 4.804972 23 C 7.391194 5.364038 5.450368 14.493993 4.329291 24 C 2.453225 6.715048 8.616128 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779009 4.116809 26 C 3.743573 7.843619 9.629144 4.830630 6.819566 27 C 2.828296 6.593012 8.676335 4.831227 5.636785 28 C 4.877500 8.717840 10.571956 3.509220 7.924425 29 C 4.213395 7.606947 9.708313 3.509466 6.928199 30 C 5.069972 8.615953 10.612606 2.590977 7.976358 31 C 6.464264 9.754319 11.758170 1.162663 9.295601 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973363 2.730969 4.162089 9.480850 2.159808 34 H 4.067920 3.300848 3.916562 11.132236 2.193589 35 H 2.788833 5.287389 7.161662 9.302561 2.828823 36 H 4.057097 5.499159 6.959186 11.051052 2.764485 37 H 3.250448 6.381109 7.969304 10.119596 3.498866 38 H 3.788915 1.921114 4.050896 9.739343 1.932030 39 H 5.268637 3.537997 4.939607 11.520410 2.709143 40 H 7.581023 6.051589 5.757982 15.063252 4.726869 41 H 7.571757 5.289484 5.822736 13.982244 4.712028 42 H 6.410516 3.226026 2.152651 12.919230 4.004110 43 H 3.358015 7.318717 8.674579 7.741256 5.824135 44 H 7.105978 2.102384 2.149524 11.944747 4.950609 45 H 4.108460 8.207502 9.828125 5.631447 7.095215 46 H 2.446427 5.910034 8.071825 5.650440 4.878537 47 H 5.844301 9.637773 11.410768 3.492092 8.893830 48 H 4.842047 7.791480 9.956079 3.492745 7.269653 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579244 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680414 8.326428 6.619282 4.728364 27 C 5.218688 5.878933 7.078315 5.346731 4.120639 28 C 7.360435 7.819857 9.434189 7.689392 5.975594 29 C 6.581059 7.144675 8.348171 6.620505 5.505771 30 C 7.542274 8.027896 9.448893 7.694518 6.305336 31 C 8.916430 9.353261 10.749414 8.998839 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919240 6.387161 5.615875 43 H 4.944812 5.449405 7.188716 5.797058 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821966 8.582132 6.943236 4.859594 46 H 4.565196 5.319197 6.248892 4.562733 3.713251 47 H 8.300200 8.702564 10.410476 8.673889 6.872184 48 H 7.043917 7.602992 8.609005 6.935617 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286218 6.826519 4.501790 4.967778 22 C 6.654406 7.289131 1.372955 8.007505 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797222 1.469654 9.267085 9.165123 25 C 4.877422 4.314682 7.252686 5.542761 5.040440 26 C 9.117281 9.143840 2.509713 10.483651 10.510479 27 C 8.133881 7.595243 2.481094 9.431003 8.962480 28 C 10.316545 10.141571 3.778457 11.674542 11.520302 29 C 9.454927 8.764039 3.760549 10.735079 10.120859 30 C 10.473380 9.976694 4.270777 11.794214 11.348872 31 C 11.819976 11.195623 5.699072 13.126107 12.557724 32 H 2.736681 3.856224 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787414 4.167559 5.117465 35 H 4.548030 3.839392 4.089584 5.566257 4.988451 36 H 3.346983 3.002521 5.342227 4.128550 3.842474 37 H 4.527343 4.630582 4.294433 5.488986 5.574075 38 H 4.015312 2.893671 4.928857 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781608 7.099784 4.361673 5.342910 43 H 7.572971 8.328510 2.219775 8.915376 9.581941 44 H 5.763279 4.862501 7.957093 6.323619 5.493068 45 H 9.229257 9.525603 2.744174 10.600418 10.868398 46 H 7.384648 6.650076 2.668756 8.634107 8.002302 47 H 11.240562 11.164886 4.653918 12.608470 12.543405 48 H 9.804366 8.857218 4.628125 11.028207 10.178708 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829477 2.537077 9.800742 0.000000 25 C 2.089262 7.654310 5.589872 7.957181 0.000000 26 C 8.832788 3.023225 11.093421 1.402930 9.031031 27 C 8.047392 3.775618 9.772205 1.402359 7.829121 28 C 9.883728 4.406632 12.200189 2.424391 9.869785 29 C 9.185817 4.956929 11.006870 2.425270 8.778245 30 C 10.048606 5.215271 12.166161 2.801318 9.758625 31 C 11.280673 6.619936 13.437487 4.229631 10.842395 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814179 6.125396 4.662896 3.870504 34 H 2.644239 4.596457 5.107483 6.057211 4.134350 35 H 6.395062 4.866625 5.723286 4.890086 6.515650 36 H 6.130170 5.780578 4.312115 6.390235 6.560755 37 H 6.992282 4.638623 5.929271 5.349251 7.579683 38 H 3.676277 5.656402 5.115817 5.627093 3.138940 39 H 4.673781 7.271876 3.372226 7.419977 4.258823 40 H 5.013291 8.508960 2.162165 9.982553 6.291772 41 H 5.752775 9.428328 2.144642 9.837118 5.505496 42 H 1.081205 6.933267 5.137594 8.217408 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460702 44 H 3.135031 8.473570 6.176473 8.521372 1.081467 45 H 8.944304 2.725135 11.329615 2.165027 9.367689 46 H 7.483562 4.041561 8.876596 2.146432 7.166147 47 H 10.712002 5.065679 13.185176 3.407463 10.756217 48 H 9.546108 5.899337 11.167648 3.408630 8.920562 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702583 5.025458 6.817178 6.259809 7.062613 34 H 7.053634 6.555577 8.283050 7.862062 8.645629 35 H 6.244829 4.653615 7.180610 5.842780 7.012821 36 H 7.699452 6.337516 8.754494 7.578657 8.706202 37 H 6.537395 5.502620 7.626073 6.756050 7.725645 38 H 6.922978 5.327171 7.787113 6.403083 7.564540 39 H 8.795960 7.039751 9.685865 8.116174 9.387703 40 H 11.140776 10.253875 12.380380 11.585395 12.589259 41 H 11.208759 9.502717 12.145382 10.583304 11.865241 42 H 9.154063 8.592037 10.284736 9.786201 10.577760 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592890 8.246432 10.320254 9.076153 10.086543 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382934 3.255846 0.000000 34 H 10.009853 2.600635 1.779359 0.000000 35 H 8.253055 3.058782 4.262317 4.741962 0.000000 36 H 9.983783 2.497216 4.715091 4.522285 1.776201 37 H 9.031899 2.474115 4.856190 4.871233 1.774238 38 H 8.735373 4.031689 2.595584 3.460929 3.485534 39 H 10.537990 4.316356 4.524811 4.583187 3.536930 40 H 13.947819 4.492464 6.144168 4.647942 6.436512 41 H 13.011052 5.802914 6.595920 6.117683 5.550417 42 H 11.855685 4.892662 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653865 5.377227 5.923070 44 H 11.074528 6.955243 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856629 7.034471 6.728134 46 H 4.595268 5.568566 4.592396 6.086656 3.763705 47 H 2.674669 8.952494 7.678849 9.101166 8.210635 48 H 2.674656 8.044177 6.784524 8.412411 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931351 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344423 4.653007 43 H 6.815867 5.598940 6.650994 8.332529 9.348824 44 H 7.244220 8.325857 3.662486 4.640539 7.107505 45 H 8.026958 6.782033 7.417685 9.289816 11.168922 46 H 5.484478 4.851492 4.468807 6.039685 9.508450 47 H 9.750027 8.557637 8.798345 10.735793 13.276508 48 H 7.809857 7.144091 6.524206 8.104401 11.935764 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473564 7.597258 0.000000 44 H 5.767379 4.166331 9.282258 0.000000 45 H 11.639418 9.143785 2.246337 10.010949 0.000000 46 H 8.494632 8.087891 4.795981 7.560243 4.296988 47 H 13.190845 11.066380 4.697615 11.212182 2.451832 48 H 10.536122 10.232556 6.345081 9.104591 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967762302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2242. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3353 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2242. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.98D-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 0.000000440 -0.000002898 -0.000001943 2 9 0.000000294 -0.000002224 -0.000000730 3 9 -0.000000141 0.000001159 -0.000000191 4 8 -0.000000192 0.000001351 0.000000559 5 7 -0.000000014 -0.000001021 0.000002718 6 7 0.000000098 -0.000000161 -0.000001237 7 7 -0.000000261 0.000000276 0.000003469 8 7 -0.000000106 -0.000001100 0.000004801 9 7 -0.000000300 0.000002476 -0.000000020 10 6 0.000000004 0.000000006 0.000000072 11 6 0.000000126 -0.000000351 -0.000001546 12 6 0.000000078 -0.000001283 0.000001209 13 6 -0.000000057 0.000000327 -0.000000005 14 6 0.000000034 0.000000993 -0.000002641 15 6 0.000000238 -0.000000978 -0.000001539 16 6 0.000000132 -0.000000817 -0.000000336 17 6 -0.000000226 0.000001760 0.000000323 18 6 0.000000191 -0.000001037 -0.000001367 19 6 0.000000098 -0.000000558 -0.000000450 20 6 -0.000000272 0.000002065 0.000000261 21 6 0.000000007 -0.000001828 0.000003540 22 6 0.000000417 -0.000002568 -0.000001720 23 6 -0.000000078 0.000000906 -0.000000149 24 6 0.000000096 -0.000000324 -0.000001062 25 6 -0.000000324 0.000000162 0.000004769 26 6 0.000000184 -0.000001137 -0.000001182 27 6 -0.000000105 0.000001239 -0.000000702 28 6 0.000000088 -0.000000430 -0.000000888 29 6 -0.000000227 0.000001957 -0.000000418 30 6 -0.000000100 0.000001139 -0.000000542 31 6 -0.000000171 0.000001874 -0.000000272 32 1 0.000000265 -0.000001288 -0.000001980 33 1 0.000000094 -0.000001399 0.000001334 34 1 0.000000231 -0.000002380 0.000000814 35 1 -0.000000094 0.000001927 -0.000002254 36 1 -0.000000016 0.000001431 -0.000002692 37 1 0.000000142 0.000000675 -0.000003799 38 1 -0.000000266 0.000001394 0.000001678 39 1 -0.000000347 0.000002663 0.000000605 40 1 0.000000217 -0.000001477 -0.000000754 41 1 -0.000000407 0.000003195 0.000000509 42 1 0.000000157 -0.000002903 0.000003167 43 1 0.000000520 -0.000003463 -0.000001844 44 1 -0.000000448 0.000001011 0.000005634 45 1 0.000000369 -0.000002333 -0.000001467 46 1 -0.000000187 0.000001865 -0.000000609 47 1 0.000000190 -0.000001060 -0.000000986 48 1 -0.000000368 0.000003165 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 101 DE= 4.37D-11 DEPred=-3.18D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 3.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 -1 Eigenvalues --- 0.00044 0.00184 0.00285 0.00308 0.00482 Eigenvalues --- 0.00567 0.00998 0.01239 0.01499 0.01532 Eigenvalues --- 0.01815 0.01939 0.01963 0.02063 0.02087 Eigenvalues --- 0.02120 0.02139 0.02164 0.02175 0.02188 Eigenvalues --- 0.02210 0.02215 0.02221 0.02239 0.02254 Eigenvalues --- 0.02269 0.02277 0.02293 0.02361 0.02472 Eigenvalues --- 0.02520 0.02846 0.02979 0.03925 0.04691 Eigenvalues --- 0.04916 0.04969 0.05552 0.05612 0.05667 Eigenvalues --- 0.05761 0.05888 0.06483 0.06834 0.07146 Eigenvalues --- 0.07502 0.08228 0.08992 0.09433 0.12394 Eigenvalues --- 0.13669 0.14681 0.15076 0.15475 0.15972 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16041 Eigenvalues --- 0.16063 0.16111 0.16242 0.16838 0.17020 Eigenvalues --- 0.17882 0.18703 0.20404 0.21548 0.21971 Eigenvalues --- 0.22666 0.22816 0.23327 0.23884 0.24083 Eigenvalues --- 0.24211 0.24490 0.24903 0.24963 0.25004 Eigenvalues --- 0.25178 0.25854 0.26064 0.26686 0.27437 Eigenvalues --- 0.28622 0.29356 0.30134 0.30714 0.31569 Eigenvalues --- 0.31998 0.32936 0.34081 0.34455 0.34487 Eigenvalues --- 0.34547 0.34576 0.34798 0.35191 0.35405 Eigenvalues --- 0.35416 0.35437 0.35494 0.35526 0.35593 Eigenvalues --- 0.35650 0.35849 0.35991 0.36121 0.36548 Eigenvalues --- 0.36867 0.41302 0.42006 0.42574 0.42988 Eigenvalues --- 0.43177 0.44023 0.45418 0.45887 0.46297 Eigenvalues --- 0.46569 0.47175 0.47427 0.47680 0.47968 Eigenvalues --- 0.48814 0.49456 0.50092 0.50615 0.52249 Eigenvalues --- 0.53304 0.54374 0.56684 0.57312 0.61547 Eigenvalues --- 0.63410 0.66326 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-3.12252366D-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= 4.39058557D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001956 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 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0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.926978D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701407 2.561190 2 9 0 -3.564265 -1.136283 1.728152 3 9 0 -6.998732 -1.092915 -1.443917 4 8 0 -0.864811 0.296739 -1.249743 5 7 0 -2.135875 2.031927 0.742667 6 7 0 1.551018 -1.019915 0.226959 7 7 0 -1.833845 2.740135 -0.365719 8 7 0 -3.515662 3.729799 0.759741 9 7 0 8.659656 0.910975 -1.678095 10 6 0 -1.554960 -0.206885 -0.135094 11 6 0 -0.884068 -1.560081 0.255045 12 6 0 -1.434245 0.798756 1.032644 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801546 -2.504400 -0.945377 15 6 0 0.479740 -1.381712 0.865176 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507834 -0.232060 -1.769784 18 6 0 2.650979 -0.965562 1.052781 19 6 0 -5.296981 -1.122458 0.166624 20 6 0 -4.838927 -0.442358 -2.115213 21 6 0 -3.140118 2.632436 1.397420 22 6 0 2.402168 -1.304303 2.359821 23 6 0 -5.712418 -0.884548 -1.134630 24 6 0 3.947832 -0.566671 0.488035 25 6 0 -2.691157 3.746057 -0.312345 26 6 0 5.110765 -0.517921 1.271247 27 6 0 4.033802 -0.223776 -0.869037 28 6 0 6.322876 -0.138949 0.720185 29 6 0 5.241053 0.156713 -1.431921 30 6 0 6.395020 0.201328 -0.638389 31 6 0 7.643414 0.592551 -1.211571 32 1 0 -1.525326 -2.012133 1.017944 33 1 0 -0.377096 1.029831 1.187003 34 1 0 -1.850456 0.392202 1.954310 35 1 0 -0.146620 -2.086733 -1.711480 36 1 0 -1.792536 -2.664970 -1.377571 37 1 0 -0.401302 -3.472346 -0.632992 38 1 0 -1.066614 1.250597 -1.305565 39 1 0 -2.801703 0.105722 -2.519914 40 1 0 -5.984014 -1.469520 0.929105 41 1 0 -5.197468 -0.269608 -3.123641 42 1 0 -3.552794 2.246315 2.319165 43 1 0 3.084785 -1.344080 3.196595 44 1 0 -2.712560 4.514146 -1.073366 45 1 0 5.075965 -0.779073 2.323667 46 1 0 3.135643 -0.260143 -1.475013 47 1 0 7.215956 -0.105119 1.334876 48 1 0 5.296507 0.420151 -2.482827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057343 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711796 3.122572 4.813821 7 N 5.913848 4.733420 6.521568 2.773213 1.349556 8 N 7.137539 4.961748 6.344010 4.780265 2.187893 9 N 9.346055 12.853716 15.787829 9.553860 11.120256 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655263 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917915 4.080700 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968282 4.388143 5.656419 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939232 3.806906 6.069624 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124982 5.859987 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128192 5.189112 6.620350 25 C 7.055351 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709035 12.423473 6.536557 7.700319 27 C 4.972832 8.081378 11.081638 4.940879 6.763926 28 C 6.072931 9.988305 13.529916 7.465473 8.732908 29 C 6.289789 9.444127 12.303417 6.110186 7.916080 30 C 6.761423 10.323617 13.480228 7.286151 8.833718 31 C 8.185746 11.715072 14.740666 8.513452 10.075979 32 H 2.767334 2.329974 6.071565 3.302964 4.099142 33 H 3.258806 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344941 3.353590 2.058698 35 H 4.382835 4.941125 6.928976 2.531786 5.190697 36 H 4.786438 3.888627 5.438772 3.106241 5.164700 37 H 3.829618 4.586559 7.060126 3.847236 5.932807 38 H 5.193120 4.597706 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844873 3.433861 6.098011 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169402 6.683897 44 H 7.989792 6.364060 7.067370 4.607798 3.129209 45 H 4.428955 8.668092 12.652727 7.015658 7.900122 46 H 4.904739 7.477744 10.168581 4.045306 6.161217 47 H 6.771441 10.836564 14.517396 8.493559 9.611161 48 H 7.113938 9.933182 12.431477 6.284709 8.260868 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608567 10.732274 12.732917 0.000000 10 C 3.230975 2.969157 4.488047 10.390805 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587267 2.425707 3.605244 10.452155 1.545800 13 C 4.669461 3.409326 4.386219 11.829854 1.533406 14 C 3.018712 5.376503 7.009927 10.085435 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296008 4.660025 12.929086 2.574573 17 C 5.495423 3.688846 4.700520 12.221405 2.546873 18 C 1.376535 5.988153 7.756272 6.861725 4.435826 19 C 6.849032 5.215010 5.202815 14.224119 3.864199 20 C 6.830134 4.713757 5.236725 13.573294 3.841973 21 C 6.059406 2.196954 1.323584 12.314904 3.594867 22 C 2.313965 6.459865 7.932412 7.769708 4.804975 23 C 7.391194 5.364036 5.450374 14.493990 4.329291 24 C 2.453224 6.715032 8.616103 5.392294 5.549636 25 C 6.403233 1.322767 1.352568 11.778961 4.116809 26 C 3.743573 7.843609 9.629123 4.830630 6.819562 27 C 2.828296 6.592979 8.676294 4.831228 5.636773 28 C 4.877500 8.717822 10.571926 3.509220 7.924419 29 C 4.213395 7.606908 9.708264 3.509466 6.928186 30 C 5.069972 8.615922 10.612563 2.590977 7.976348 31 C 6.464264 9.754282 11.758120 1.162663 9.295590 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973342 2.730971 4.162088 9.480812 2.159808 34 H 4.067903 3.300848 3.916562 11.132202 2.193589 35 H 2.788839 5.287387 7.161664 9.302573 2.828824 36 H 4.057102 5.499155 6.959191 11.051063 2.764484 37 H 3.250459 6.381107 7.969306 10.119619 3.498866 38 H 3.788911 1.921113 4.050897 9.739324 1.932030 39 H 5.268638 3.537999 4.939616 11.520409 2.709143 40 H 7.581020 6.051584 5.757983 15.063244 4.726869 41 H 7.571759 5.289484 5.822746 13.982248 4.712028 42 H 6.410497 3.226026 2.152651 12.919177 4.004113 43 H 3.358015 7.318731 8.674584 7.741256 5.824139 44 H 7.105967 2.102384 2.149524 11.944698 4.950608 45 H 4.108460 8.207503 9.828116 5.631447 7.095215 46 H 2.446426 5.909993 8.071780 5.650440 4.878522 47 H 5.844301 9.637758 11.410741 3.492092 8.893825 48 H 4.842047 7.791431 9.956021 3.492745 7.269637 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449975 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579225 7.045048 5.325980 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680399 8.326425 6.619286 4.728364 27 C 5.218688 5.878903 7.078308 5.346743 4.120639 28 C 7.360435 7.819837 9.434185 7.689398 5.975594 29 C 6.581059 7.144642 8.348164 6.620518 5.505771 30 C 7.542274 8.027868 9.448886 7.694529 6.305336 31 C 8.916430 9.353231 10.749406 8.998851 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607373 6.464667 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821959 8.582132 6.943237 4.859594 46 H 4.565196 5.319163 6.248884 4.562747 3.713250 47 H 8.300200 8.702546 10.410473 8.673894 6.872183 48 H 7.043917 7.602954 8.608995 6.935633 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826505 4.501794 4.967786 22 C 6.654403 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917189 7.797222 1.469654 9.267080 9.165124 25 C 4.877420 4.314685 7.252678 5.542759 5.040443 26 C 9.117275 9.143842 2.509713 10.483646 10.510480 27 C 8.133873 7.595241 2.481094 9.430998 8.962480 28 C 10.316538 10.141571 3.778457 11.674536 11.520303 29 C 9.454918 8.764036 3.760549 10.735073 10.120859 30 C 10.473371 9.976692 4.270777 11.794208 11.348872 31 C 11.819967 11.195620 5.699072 13.126100 12.557725 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628891 5.466149 5.742813 34 H 2.891524 4.123770 4.787399 4.167559 5.117467 35 H 4.548038 3.839397 4.089587 5.566266 4.988458 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630582 4.294439 5.488992 5.574076 38 H 4.015310 2.893671 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781618 7.099766 4.361680 5.342921 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763277 4.862503 7.957088 6.323616 5.493069 45 H 9.229252 9.525606 2.744174 10.600413 10.868400 46 H 7.384640 6.650073 2.668756 8.634102 8.002301 47 H 11.240555 11.164886 4.653918 12.608464 12.543406 48 H 9.804356 8.857214 4.628125 11.028202 10.178708 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829451 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589873 7.957161 0.000000 26 C 8.832765 3.023225 11.093420 1.402930 9.031017 27 C 8.047353 3.775618 9.772203 1.402359 7.829084 28 C 9.883697 4.406632 12.200187 2.424391 9.869762 29 C 9.185772 4.956929 11.006868 2.425270 8.778201 30 C 10.048565 5.215271 12.166159 2.801318 9.758587 31 C 11.280626 6.619936 13.437485 4.229631 10.842351 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814183 6.125397 4.662872 3.870505 34 H 2.644239 4.596453 5.107484 6.057189 4.134350 35 H 6.395064 4.866622 5.723295 4.890092 6.515650 36 H 6.130176 5.780576 4.312122 6.390240 6.560754 37 H 6.992285 4.638619 5.929274 5.349263 7.579683 38 H 3.676278 5.656414 5.115815 5.627089 3.138941 39 H 4.673789 7.271881 3.372226 7.419979 4.258828 40 H 5.013293 8.508954 2.162165 9.982548 6.291769 41 H 5.752785 9.428330 2.144642 9.837121 5.505501 42 H 1.081205 6.933261 5.137605 8.217379 3.149046 43 H 7.602574 1.080620 9.816388 2.947119 8.460713 44 H 3.135031 8.473580 6.176471 8.521355 1.081467 45 H 8.944291 2.725136 11.329614 2.165027 9.367687 46 H 7.483519 4.041560 8.876595 2.146432 7.166104 47 H 10.711974 5.065679 13.185174 3.407462 10.756197 48 H 9.546055 5.899337 11.167646 3.408630 8.920506 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515957 8.388964 33 H 5.702566 5.025420 6.817155 6.259768 7.062579 34 H 7.053616 6.555547 8.283027 7.862030 8.645599 35 H 6.244833 4.653627 7.180615 5.842793 7.012831 36 H 7.699456 6.337526 8.754500 7.578669 8.706212 37 H 6.537403 5.502641 7.626086 6.756073 7.725665 38 H 6.922978 5.327154 7.787108 6.403063 7.564527 39 H 8.795964 7.039751 9.685868 8.116173 9.387704 40 H 11.140769 10.253869 12.380372 11.585388 12.589252 41 H 11.208763 9.502719 12.145385 10.583307 11.865245 42 H 9.154037 8.591997 10.284701 9.786155 10.577717 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592879 8.246396 10.320233 9.076108 10.086506 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382897 3.255850 0.000000 34 H 10.009821 2.600638 1.779359 0.000000 35 H 8.253067 3.058782 4.262311 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522288 1.776201 37 H 9.031921 2.474114 4.856188 4.871233 1.774238 38 H 8.735356 4.031689 2.595586 3.460929 3.485532 39 H 10.537990 4.316351 4.524812 4.583188 3.536932 40 H 13.947811 4.492463 6.144168 4.647942 6.436522 41 H 13.011056 5.802908 6.595921 6.117684 5.550424 42 H 11.855636 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653873 5.377225 5.923066 44 H 11.074484 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856622 7.034460 6.728134 46 H 4.595268 5.568567 4.592353 6.086624 3.763722 47 H 2.674670 8.952494 7.678829 9.101145 8.210640 48 H 2.674656 8.044178 6.784478 8.412375 6.042109 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931364 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344432 4.653013 43 H 6.815864 5.598934 6.651008 8.332535 9.348817 44 H 7.244217 8.325856 3.662486 4.640544 7.107500 45 H 8.026959 6.782036 7.417692 9.289822 11.168915 46 H 5.484490 4.851518 4.468782 6.039682 9.508445 47 H 9.750032 8.557648 8.798343 10.735797 13.276500 48 H 7.809871 7.144120 6.524178 8.104397 11.935757 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767382 4.166331 9.282272 0.000000 45 H 11.639422 9.143767 2.246338 10.010950 0.000000 46 H 8.494634 8.087850 4.795980 7.560201 4.296988 47 H 13.190849 11.066347 4.697615 11.212165 2.451832 48 H 10.536125 10.232504 6.345081 9.104534 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971704883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3433 3130. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000512 -0.000002875 -0.000001956 2 9 0.000000329 -0.000002235 -0.000000665 3 9 -0.000000112 0.000001163 -0.000000192 4 8 -0.000000202 0.000001356 0.000000582 5 7 -0.000000082 -0.000000967 0.000002676 6 7 0.000000034 -0.000000191 -0.000001358 7 7 -0.000000227 0.000000217 0.000003580 8 7 -0.000000264 -0.000001105 0.000004912 9 7 -0.000000302 0.000002452 -0.000000028 10 6 -0.000000052 0.000000075 0.000000108 11 6 0.000000157 -0.000000395 -0.000001545 12 6 0.000000080 -0.000001279 0.000001220 13 6 -0.000000035 0.000000294 0.000000015 14 6 0.000000032 0.000001021 -0.000002641 15 6 0.000000121 -0.000000995 -0.000001503 16 6 0.000000118 -0.000000777 -0.000000513 17 6 -0.000000197 0.000001771 0.000000363 18 6 0.000000268 -0.000001071 -0.000001265 19 6 0.000000103 -0.000000572 -0.000000443 20 6 -0.000000229 0.000002086 0.000000240 21 6 0.000000093 -0.000001894 0.000003519 22 6 0.000000355 -0.000002541 -0.000001661 23 6 -0.000000153 0.000000864 -0.000000079 24 6 0.000000105 -0.000000300 -0.000001110 25 6 -0.000000216 0.000000151 0.000004675 26 6 0.000000264 -0.000001121 -0.000001142 27 6 -0.000000115 0.000001242 -0.000000709 28 6 0.000000123 -0.000000410 -0.000000930 29 6 -0.000000199 0.000001964 -0.000000439 30 6 -0.000000123 0.000001113 -0.000000489 31 6 -0.000000191 0.000001884 -0.000000256 32 1 0.000000288 -0.000001273 -0.000001995 33 1 0.000000071 -0.000001411 0.000001333 34 1 0.000000251 -0.000002357 0.000000779 35 1 -0.000000102 0.000001911 -0.000002255 36 1 -0.000000004 0.000001431 -0.000002687 37 1 0.000000141 0.000000671 -0.000003802 38 1 -0.000000252 0.000001393 0.000001675 39 1 -0.000000369 0.000002673 0.000000611 40 1 0.000000220 -0.000001481 -0.000000767 41 1 -0.000000419 0.000003200 0.000000490 42 1 0.000000164 -0.000002895 0.000003126 43 1 0.000000517 -0.000003461 -0.000001853 44 1 -0.000000457 0.000001052 0.000005609 45 1 0.000000347 -0.000002333 -0.000001477 46 1 -0.000000192 0.000001868 -0.000000625 47 1 0.000000172 -0.000001065 -0.000000996 48 1 -0.000000369 0.000003155 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000023 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 102 DE= 2.91D-11 DEPred=-1.93D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00043 0.00184 0.00285 0.00308 0.00480 Eigenvalues --- 0.00566 0.00994 0.01243 0.01500 0.01534 Eigenvalues --- 0.01814 0.01943 0.01964 0.02063 0.02086 Eigenvalues --- 0.02120 0.02139 0.02164 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02222 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02293 0.02364 0.02473 Eigenvalues --- 0.02520 0.02848 0.02992 0.03920 0.04679 Eigenvalues --- 0.04905 0.04970 0.05553 0.05612 0.05668 Eigenvalues --- 0.05773 0.05884 0.06469 0.06841 0.07160 Eigenvalues --- 0.07505 0.08228 0.08981 0.09427 0.12393 Eigenvalues --- 0.13671 0.14687 0.15094 0.15467 0.15974 Eigenvalues --- 0.15994 0.16002 0.16006 0.16013 0.16042 Eigenvalues --- 0.16063 0.16112 0.16249 0.16835 0.17031 Eigenvalues --- 0.17883 0.18714 0.20441 0.21519 0.21969 Eigenvalues --- 0.22656 0.22826 0.23327 0.23871 0.24091 Eigenvalues --- 0.24218 0.24489 0.24909 0.24962 0.25009 Eigenvalues --- 0.25181 0.25850 0.26061 0.26682 0.27402 Eigenvalues --- 0.28638 0.29360 0.30263 0.30711 0.31496 Eigenvalues --- 0.31993 0.32921 0.33876 0.34454 0.34484 Eigenvalues --- 0.34547 0.34582 0.34795 0.35178 0.35411 Eigenvalues --- 0.35417 0.35443 0.35505 0.35525 0.35595 Eigenvalues --- 0.35652 0.35855 0.35988 0.36127 0.36486 Eigenvalues --- 0.36846 0.41296 0.41986 0.42582 0.42992 Eigenvalues --- 0.43172 0.44053 0.45422 0.45894 0.46309 Eigenvalues --- 0.46546 0.47168 0.47434 0.47677 0.47955 Eigenvalues --- 0.48808 0.49466 0.50003 0.50591 0.52230 Eigenvalues --- 0.53297 0.54336 0.56684 0.57306 0.61432 Eigenvalues --- 0.63369 0.66114 1.26865 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.87018798D-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= 4.30946669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007167 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 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2.10622 0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00389 D4 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 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0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00001 1.24451 D32 -2.99043 -0.00000 0.00000 -0.00001 -0.00001 -2.99044 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00001 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 -0.00000 0.00000 -0.00001 -0.00001 1.17261 D37 -2.94206 -0.00000 0.00000 -0.00001 -0.00001 -2.94207 D38 -0.89382 -0.00000 0.00000 -0.00001 -0.00001 -0.89383 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00001 -0.00001 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D50 1.12695 -0.00000 0.00000 -0.00001 -0.00001 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00001 -0.00001 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00001 -0.00001 -0.98606 D53 2.15951 -0.00000 0.00000 -0.00001 -0.00001 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 -0.00000 0.00000 -0.00004 -0.00004 1.91786 D64 -1.25099 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-0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 -0.00001 -0.00001 3.13857 D87 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11891 -0.00000 0.00000 -0.00007 -0.00007 -3.11898 D90 0.02293 -0.00000 0.00000 -0.00007 -0.00007 0.02286 D91 0.02153 -0.00000 0.00000 -0.00008 -0.00008 0.02145 D92 -3.11982 -0.00000 0.00000 -0.00008 -0.00008 -3.11989 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000457 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.115997D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701344 2.561194 2 9 0 -3.564270 -1.136332 1.728128 3 9 0 -6.998715 -1.092938 -1.443966 4 8 0 -0.864811 0.296789 -1.249714 5 7 0 -2.135917 2.031925 0.742713 6 7 0 1.551028 -1.019903 0.226950 7 7 0 -1.833880 2.740159 -0.365655 8 7 0 -3.515729 3.729777 0.759798 9 7 0 8.659697 0.910852 -1.678132 10 6 0 -1.554965 -0.206864 -0.135080 11 6 0 -0.884059 -1.560058 0.255041 12 6 0 -1.434275 0.798758 1.032677 13 6 0 -3.029954 -0.450564 -0.476180 14 6 0 -0.801530 -2.504361 -0.945392 15 6 0 0.479747 -1.381683 0.865173 16 6 0 -3.962326 -0.899088 0.459782 17 6 0 -3.507826 -0.232027 -1.769787 18 6 0 2.650987 -0.965535 1.052774 19 6 0 -5.296975 -1.122496 0.166588 20 6 0 -4.838914 -0.442335 -2.115231 21 6 0 -3.140178 2.632408 1.397462 22 6 0 2.402171 -1.304246 2.359822 23 6 0 -5.712406 -0.884560 -1.134664 24 6 0 3.947845 -0.566667 0.488024 25 6 0 -2.691208 3.746068 -0.312275 26 6 0 5.110760 -0.517826 1.271259 27 6 0 4.033841 -0.223891 -0.869077 28 6 0 6.322877 -0.138886 0.720190 29 6 0 5.241100 0.156566 -1.431967 30 6 0 6.395047 0.201269 -0.638413 31 6 0 7.643449 0.592457 -1.211602 32 1 0 -1.525312 -2.012126 1.017934 33 1 0 -0.377130 1.029844 1.187050 34 1 0 -1.850490 0.392184 1.954331 35 1 0 -0.146610 -2.086680 -1.711492 36 1 0 -1.792519 -2.664937 -1.377587 37 1 0 -0.401275 -3.472307 -0.633021 38 1 0 -1.066623 1.250646 -1.305520 39 1 0 -2.801695 0.105782 -2.519903 40 1 0 -5.984010 -1.469585 0.929055 41 1 0 -5.197449 -0.269566 -3.123657 42 1 0 -3.552861 2.246263 2.319194 43 1 0 3.084786 -1.344014 3.196597 44 1 0 -2.712610 4.514170 -1.073282 45 1 0 5.075938 -0.778877 2.323703 46 1 0 3.135698 -0.260326 -1.475071 47 1 0 7.215942 -0.104984 1.334900 48 1 0 5.296574 0.419909 -2.482896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596216 4.267137 6.292365 0.000000 5 N 5.057305 3.612353 6.180060 2.931923 0.000000 6 N 2.560017 5.332295 8.711797 3.122578 4.813858 7 N 5.913805 4.733430 6.521572 2.773213 1.349556 8 N 7.137502 4.961758 6.344002 4.780263 2.187893 9 N 9.346055 12.853752 15.787839 9.553893 11.120367 10 C 3.849564 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087566 6.363477 2.390091 3.835012 12 C 3.655228 2.960592 6.377717 2.405321 1.448130 13 C 5.008285 2.369545 4.135253 2.417589 2.906503 14 C 3.917932 4.080679 6.375405 2.818343 5.020775 15 C 1.747011 4.142339 7.832171 3.016264 4.302258 16 C 5.222214 1.350345 3.589080 3.734581 3.465063 17 C 6.249060 3.613359 3.610212 2.745114 3.649695 18 C 2.535368 6.254174 9.968284 4.388137 5.656443 19 C 6.530143 2.332566 2.343219 4.864602 4.502731 20 C 7.395747 4.108254 2.353428 4.133874 4.647149 21 C 5.939198 3.806914 6.069615 4.199994 1.340826 22 C 1.710502 6.002138 10.143476 5.124961 5.859976 23 C 7.489817 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635068 11.128195 5.189118 6.620401 25 C 7.055308 5.363144 6.576574 4.013981 2.087973 26 C 4.698442 8.709043 12.423469 6.536539 7.700319 27 C 4.972834 8.081418 11.081653 4.940930 6.764058 28 C 6.072930 9.988320 13.529915 7.465467 8.732933 29 C 6.289790 9.444169 12.303433 6.110240 7.916222 30 C 6.761423 10.323648 13.480236 7.286176 8.833808 31 C 8.185746 11.715106 14.740676 8.513482 10.076081 32 H 2.767338 2.329965 6.071573 3.302965 4.099138 33 H 3.258759 3.891394 7.434638 2.590950 2.072421 34 H 3.393667 2.307504 6.344938 3.353590 2.058698 35 H 4.382850 4.941108 6.928956 2.531793 5.190701 36 H 4.786452 3.888598 5.438756 3.106254 5.164698 37 H 3.829648 4.586539 7.060116 3.847240 5.932807 38 H 5.193085 4.597708 6.379755 0.976568 2.439066 39 H 6.457730 4.491118 4.495504 2.324087 3.846811 40 H 6.933469 2.569963 2.608202 5.837234 5.206065 41 H 8.351478 5.192145 2.596894 4.754385 5.442303 42 H 5.844846 3.433867 6.097995 4.874747 2.130485 43 H 2.445342 6.812451 11.102921 6.169379 6.683880 44 H 7.989748 6.364071 7.067374 4.607797 3.129209 45 H 4.428952 8.668085 12.652716 7.015616 7.900062 46 H 4.904743 7.477797 10.168605 4.045397 6.161404 47 H 6.771439 10.836571 14.517390 8.493540 9.611156 48 H 7.113939 9.933235 12.431501 6.284788 8.261057 6 7 8 9 10 6 N 0.000000 7 N 5.093805 0.000000 8 N 6.965301 2.252689 0.000000 9 N 7.608569 10.732386 12.733061 0.000000 10 C 3.230989 2.969158 4.488045 10.390843 0.000000 11 C 2.494435 4.447391 5.929825 10.046185 1.559950 12 C 3.587305 2.425706 3.605244 10.452240 1.545800 13 C 4.669469 3.409329 4.386214 11.829881 1.533406 14 C 3.018698 5.376507 7.009924 10.085406 2.550052 15 C 1.298405 4.884403 6.488603 8.867677 2.553578 16 C 5.519590 4.296015 4.660027 12.929115 2.574572 17 C 5.495426 3.688844 4.700506 12.221423 2.546873 18 C 1.376536 5.988167 7.756299 6.861725 4.435833 19 C 6.849038 5.215018 5.202816 14.224141 3.864198 20 C 6.830135 4.713757 5.236710 13.573307 3.841973 21 C 6.059446 2.196954 1.323584 12.315034 3.594864 22 C 2.313965 6.459842 7.932402 7.769708 4.804967 23 C 7.391196 5.364040 5.450366 14.494006 4.329290 24 C 2.453226 6.715074 8.616161 5.392294 5.549652 25 C 6.403265 1.322767 1.352569 11.779093 4.116808 26 C 3.743575 7.843594 9.629124 4.830630 6.819558 27 C 2.828298 6.593116 8.676447 4.831227 5.636825 28 C 4.877502 8.717835 10.571958 3.509220 7.924425 29 C 4.213397 7.607057 9.708436 3.509466 6.928239 30 C 5.069974 8.616009 10.612674 2.590977 7.976378 31 C 6.464266 9.754385 11.758250 1.162663 9.295625 32 H 3.327767 4.959208 6.082585 10.933755 2.142264 33 H 2.973391 2.730968 4.162088 9.480911 2.159808 34 H 4.067943 3.300848 3.916562 11.132288 2.193589 35 H 2.788826 5.287393 7.161663 9.302546 2.828824 36 H 4.057090 5.499161 6.959183 11.051037 2.764485 37 H 3.250434 6.381110 7.969303 10.119563 3.498866 38 H 3.788925 1.921114 4.050895 9.739384 1.932030 39 H 5.268640 3.537992 4.939598 11.520426 2.709144 40 H 7.581026 6.051594 5.757988 15.063268 4.726868 41 H 7.571758 5.289481 5.822727 13.982254 4.712028 42 H 6.410539 3.226026 2.152651 12.919308 4.004108 43 H 3.358015 7.318701 8.674569 7.741255 5.824129 44 H 7.105996 2.102384 2.149524 11.944836 4.950608 45 H 4.108462 8.207426 9.828047 5.631446 7.095188 46 H 2.446428 5.910196 8.071991 5.650439 4.878601 47 H 5.844303 9.637738 11.410736 3.492093 8.893819 48 H 4.842049 7.791639 9.956253 3.492745 7.269709 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066613 0.000000 15 C 1.504675 2.906177 3.870945 2.486006 0.000000 16 C 3.155079 3.098699 1.395176 3.813403 4.486564 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672382 4.450000 5.905590 4.275574 2.218705 19 C 4.435438 4.400202 2.450311 4.832709 5.824579 20 C 4.744298 4.800125 2.441083 4.681980 6.168738 21 C 4.896117 2.530897 3.609349 6.111026 5.431401 22 C 3.910863 4.571899 6.187056 4.756934 2.436326 23 C 5.069567 5.082650 2.795979 5.174580 6.526043 24 C 4.938462 5.579270 7.045059 5.325966 3.582485 25 C 5.634057 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680404 8.326421 6.619293 4.728364 27 C 5.218690 5.879011 7.078344 5.346699 4.120641 28 C 7.360437 7.819862 9.434188 7.689397 5.975595 29 C 6.581061 7.144754 8.348202 6.620473 5.505773 30 C 7.542276 8.027940 9.448908 7.694505 6.305337 31 C 8.916432 9.353311 10.749432 8.998824 7.715494 32 H 1.094339 2.812397 2.633401 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149463 2.579402 34 H 2.762757 1.089947 2.829972 4.230684 3.124560 35 H 2.165275 4.185009 3.537873 1.091003 2.743820 36 H 2.170605 4.234961 2.692067 1.092993 3.440916 37 H 2.162968 4.699323 4.008177 1.093023 2.718730 38 H 3.220052 2.409675 2.727011 3.781540 3.745974 39 H 3.762003 3.869222 2.130359 3.645901 4.943597 40 H 5.145092 5.084900 3.426300 5.607353 6.464670 41 H 5.629058 5.707706 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919237 6.387157 5.615880 43 H 4.944812 5.449398 7.188713 5.797063 3.496167 44 H 6.481071 4.457969 5.010571 7.275188 6.979243 45 H 6.356979 6.821917 8.582111 6.943264 4.859594 46 H 4.565198 5.319315 6.248939 4.562677 3.713254 47 H 8.300202 8.702548 10.410467 8.673903 6.872184 48 H 7.043919 7.603098 8.609048 6.935571 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640178 6.814386 0.000000 19 C 1.384617 2.782721 7.998754 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286213 6.826535 4.501792 4.967772 22 C 6.654406 7.289128 1.372955 8.007507 8.555834 23 C 2.367541 2.385237 8.645102 1.386525 1.385663 24 C 7.917204 7.797226 1.469654 9.267091 9.165126 25 C 4.877426 4.314678 7.252696 5.542765 5.040437 26 C 9.117277 9.143832 2.509713 10.483648 10.510471 27 C 8.133907 7.595267 2.481095 9.431025 8.962499 28 C 10.316546 10.141567 3.778458 11.674542 11.520298 29 C 9.454955 8.764065 3.760550 10.735101 10.120879 30 C 10.473395 9.976706 4.270777 11.794226 11.348881 31 C 11.819994 11.195637 5.699072 13.126121 12.557736 32 H 2.736681 3.856229 4.305582 3.967578 4.822958 33 H 4.135617 4.487367 3.628920 5.466149 5.742811 34 H 2.891524 4.123767 4.787431 4.167558 5.117463 35 H 4.548021 3.839389 4.089583 5.566246 4.988445 36 H 3.346970 3.002524 5.342225 4.128536 3.842473 37 H 4.527334 4.630584 4.294428 5.488977 5.574075 38 H 4.015313 2.893671 4.928857 5.069002 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650580 1.083440 3.410889 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676725 4.781602 7.099802 4.361672 5.342903 43 H 7.572972 8.328507 2.219776 8.915378 9.581939 44 H 5.763284 4.862497 7.957101 6.323624 5.493065 45 H 9.229240 9.525582 2.744174 10.600404 10.868380 46 H 7.384688 6.650118 2.668758 8.634139 8.002334 47 H 11.240556 11.164874 4.653918 12.608464 12.543394 48 H 9.804404 8.857257 4.628126 11.028239 10.178740 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039552 8.844994 0.000000 24 C 7.829510 2.537077 9.800746 0.000000 25 C 2.089262 7.654298 5.589873 7.957209 0.000000 26 C 8.832772 3.023223 11.093416 1.402930 9.031005 27 C 8.047495 3.775619 9.772223 1.402359 7.829232 28 C 9.883733 4.406631 12.200187 2.424392 9.869781 29 C 9.185928 4.956929 11.006890 2.425270 8.778367 30 C 10.048668 5.215270 12.166171 2.801318 9.758688 31 C 11.280746 6.619935 13.437499 4.229632 10.842471 32 H 4.931888 4.210330 4.841161 5.685562 6.023750 33 H 3.201080 3.814169 6.125395 4.662929 3.870504 34 H 2.644239 4.596457 5.107481 6.057239 4.134350 35 H 6.395063 4.866630 5.723277 4.890080 6.515652 36 H 6.130166 5.780582 4.312107 6.390229 6.560755 37 H 6.992281 4.638632 5.929266 5.349237 7.579683 38 H 3.676276 5.656388 5.115818 5.627106 3.138939 39 H 4.673773 7.271871 3.372226 7.419980 4.258815 40 H 5.013295 8.508963 2.162165 9.982560 6.291778 41 H 5.752767 9.428326 2.144642 9.837119 5.505490 42 H 1.081205 6.933266 5.137589 8.217442 3.149046 43 H 7.602565 1.080620 9.816390 2.947119 8.460687 44 H 3.135031 8.473556 6.176474 8.521399 1.081467 45 H 8.944235 2.725133 11.329600 2.165027 9.367607 46 H 7.483714 4.041563 8.876626 2.146432 7.166318 47 H 10.711976 5.065677 13.185168 3.407463 10.756179 48 H 9.546261 5.899338 11.167677 3.408631 8.920739 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137001 8.074142 7.515955 8.388963 33 H 5.702571 5.025553 6.817184 6.259903 7.062666 34 H 7.053630 6.555649 8.283059 7.862135 8.645672 35 H 6.244842 4.653581 7.180616 5.842748 7.012809 36 H 7.699463 6.337488 8.754499 7.578630 8.706191 37 H 6.537413 5.502561 7.626080 6.755992 7.725619 38 H 6.922957 5.327239 7.787106 6.403153 7.564572 39 H 8.795950 7.039777 9.685860 8.116201 9.387715 40 H 11.140774 10.253895 12.380382 11.585416 12.589272 41 H 11.208750 9.502733 12.145376 10.583322 11.865248 42 H 9.154053 8.592135 10.284744 9.786306 10.577822 43 H 2.914461 4.322624 4.250901 5.322127 5.296511 44 H 9.592860 8.246546 10.320247 9.076280 10.086607 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382991 3.255842 0.000000 34 H 10.009901 2.600631 1.779359 0.000000 35 H 8.253041 3.058782 4.262325 4.741965 0.000000 36 H 9.983770 2.497215 4.715093 4.522281 1.776201 37 H 9.031869 2.474114 4.856193 4.871232 1.774237 38 H 8.735410 4.031689 2.595584 3.460929 3.485538 39 H 10.538004 4.316362 4.524810 4.583185 3.536932 40 H 13.947834 4.492464 6.144168 4.647941 6.436500 41 H 13.011061 5.802920 6.595918 6.117680 5.550413 42 H 11.855756 4.892658 3.584228 2.543384 6.828131 43 H 6.630501 5.142563 4.653853 5.377226 5.923075 44 H 11.074607 6.955243 4.764881 5.186565 7.110758 45 H 4.579416 6.841231 5.856570 7.034431 6.728162 46 H 4.595267 5.568563 4.592537 6.086759 3.763643 47 H 2.674670 8.952496 7.678831 9.101157 8.210651 48 H 2.674656 8.044174 6.784648 8.412507 6.042045 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982952 4.816765 0.000000 39 H 3.162310 4.703729 2.407470 0.000000 40 H 4.931334 6.133343 6.047617 4.950174 0.000000 41 H 4.514434 6.282046 4.762393 2.499009 4.299208 42 H 6.394128 7.165899 4.506793 5.344415 4.653009 43 H 6.815871 5.598949 6.650978 8.332523 9.348827 44 H 7.244221 8.325858 3.662485 4.640532 7.107512 45 H 8.026984 6.782083 7.417633 9.289792 11.168911 46 H 5.484430 4.851396 4.468924 6.039730 9.508480 47 H 9.750041 8.557661 8.798319 10.735780 13.276504 48 H 7.809816 7.144009 6.524309 8.104443 11.935793 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473561 7.597255 0.000000 44 H 5.767373 4.166331 9.282240 0.000000 45 H 11.639399 9.143723 2.246333 10.010860 0.000000 46 H 8.494661 8.088032 4.795983 7.560420 4.296989 47 H 13.190833 11.066360 4.697612 11.212139 2.451831 48 H 10.536151 10.232699 6.345082 9.104780 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760317 0.0623261 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3957962251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2509 967. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.93D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000321 -0.000002815 -0.000002033 2 9 0.000000216 -0.000002221 -0.000000700 3 9 -0.000000159 0.000001158 -0.000000187 4 8 -0.000000238 0.000001242 0.000000576 5 7 0.000000089 -0.000000996 0.000002763 6 7 0.000000060 -0.000000136 -0.000001114 7 7 -0.000000377 0.000000267 0.000003509 8 7 0.000000095 -0.000001052 0.000004727 9 7 -0.000000405 0.000002448 0.000000043 10 6 0.000000093 -0.000000095 0.000000095 11 6 0.000000137 -0.000000297 -0.000001563 12 6 0.000000113 -0.000001194 0.000001153 13 6 -0.000000122 0.000000371 -0.000000188 14 6 0.000000035 0.000000954 -0.000002661 15 6 0.000000346 -0.000001014 -0.000001559 16 6 0.000000172 -0.000000825 -0.000000241 17 6 -0.000000193 0.000001768 0.000000391 18 6 0.000000131 -0.000000992 -0.000001377 19 6 0.000000067 -0.000000551 -0.000000458 20 6 -0.000000305 0.000002034 0.000000294 21 6 -0.000000034 -0.000001904 0.000003421 22 6 0.000000490 -0.000002640 -0.000001721 23 6 -0.000000024 0.000000934 -0.000000218 24 6 0.000000160 -0.000000337 -0.000001030 25 6 -0.000000454 0.000000197 0.000004806 26 6 0.000000144 -0.000001121 -0.000001298 27 6 -0.000000140 0.000001243 -0.000000703 28 6 -0.000000045 -0.000000459 -0.000000943 29 6 -0.000000155 0.000001960 -0.000000278 30 6 -0.000000095 0.000001135 -0.000000563 31 6 -0.000000029 0.000001930 -0.000000370 32 1 0.000000289 -0.000001312 -0.000001962 33 1 0.000000123 -0.000001411 0.000001339 34 1 0.000000205 -0.000002406 0.000000829 35 1 -0.000000087 0.000001957 -0.000002246 36 1 -0.000000022 0.000001430 -0.000002695 37 1 0.000000152 0.000000672 -0.000003809 38 1 -0.000000267 0.000001421 0.000001686 39 1 -0.000000306 0.000002655 0.000000610 40 1 0.000000222 -0.000001478 -0.000000744 41 1 -0.000000408 0.000003188 0.000000533 42 1 0.000000106 -0.000002881 0.000003216 43 1 0.000000580 -0.000003447 -0.000001850 44 1 -0.000000455 0.000001009 0.000005652 45 1 0.000000327 -0.000002385 -0.000001416 46 1 -0.000000213 0.000001877 -0.000000585 47 1 0.000000217 -0.000001067 -0.000001002 48 1 -0.000000357 0.000003186 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000054 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 103 DE= 3.59D-11 DEPred=-1.12D-11 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 1 Eigenvalues --- 0.00050 0.00190 0.00285 0.00310 0.00479 Eigenvalues --- 0.00576 0.00993 0.01239 0.01502 0.01530 Eigenvalues --- 0.01815 0.01930 0.01963 0.02063 0.02087 Eigenvalues --- 0.02119 0.02139 0.02164 0.02175 0.02188 Eigenvalues --- 0.02209 0.02215 0.02221 0.02239 0.02253 Eigenvalues --- 0.02269 0.02277 0.02293 0.02365 0.02473 Eigenvalues --- 0.02520 0.02848 0.02982 0.03917 0.04674 Eigenvalues --- 0.04898 0.04967 0.05551 0.05610 0.05668 Eigenvalues --- 0.05725 0.05874 0.06508 0.06834 0.07132 Eigenvalues --- 0.07491 0.08240 0.08978 0.09418 0.12369 Eigenvalues --- 0.13639 0.14632 0.15072 0.15481 0.15975 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16043 Eigenvalues --- 0.16067 0.16115 0.16249 0.16846 0.17041 Eigenvalues --- 0.17897 0.18684 0.20433 0.21454 0.21956 Eigenvalues --- 0.22637 0.22793 0.23332 0.23894 0.24088 Eigenvalues --- 0.24224 0.24485 0.24902 0.24962 0.25009 Eigenvalues --- 0.25172 0.25839 0.26009 0.26689 0.27364 Eigenvalues --- 0.28595 0.29369 0.30313 0.30712 0.31489 Eigenvalues --- 0.31990 0.32912 0.33824 0.34454 0.34496 Eigenvalues --- 0.34547 0.34587 0.34807 0.35207 0.35414 Eigenvalues --- 0.35420 0.35446 0.35524 0.35532 0.35595 Eigenvalues --- 0.35656 0.35858 0.35999 0.36134 0.36494 Eigenvalues --- 0.36792 0.41310 0.41976 0.42568 0.42984 Eigenvalues --- 0.43141 0.44002 0.45393 0.45889 0.46342 Eigenvalues --- 0.46553 0.47161 0.47449 0.47675 0.47965 Eigenvalues --- 0.48838 0.49436 0.49942 0.50609 0.52199 Eigenvalues --- 0.53207 0.54345 0.56625 0.57329 0.61342 Eigenvalues --- 0.63348 0.65954 1.26894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-5.45599807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20252 0.79748 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000336 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.887294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701372 2.561197 2 9 0 -3.564270 -1.136301 1.728142 3 9 0 -6.998722 -1.092929 -1.443943 4 8 0 -0.864810 0.296759 -1.249728 5 7 0 -2.135895 2.031927 0.742684 6 7 0 1.551022 -1.019909 0.226958 7 7 0 -1.833860 2.740145 -0.365694 8 7 0 -3.515695 3.729789 0.759757 9 7 0 8.659671 0.910921 -1.678116 10 6 0 -1.554962 -0.206876 -0.135086 11 6 0 -0.884064 -1.560070 0.255048 12 6 0 -1.434260 0.798759 1.032659 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801538 -2.504385 -0.945377 15 6 0 0.479744 -1.381697 0.865179 16 6 0 -3.962327 -0.899074 0.459794 17 6 0 -3.507828 -0.232049 -1.769786 18 6 0 2.650983 -0.965549 1.052781 19 6 0 -5.296979 -1.122475 0.166607 20 6 0 -4.838918 -0.442352 -2.115223 21 6 0 -3.140148 2.632424 1.397432 22 6 0 2.402170 -1.304272 2.359825 23 6 0 -5.712411 -0.884556 -1.134648 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691180 3.746061 -0.312321 26 6 0 5.110769 -0.517903 1.271246 27 6 0 4.033813 -0.223803 -0.869048 28 6 0 6.322882 -0.138945 0.720179 29 6 0 5.241067 0.156672 -1.431936 30 6 0 6.395031 0.201302 -0.638401 31 6 0 7.643428 0.592510 -1.211588 32 1 0 -1.525319 -2.012128 1.017946 33 1 0 -0.377113 1.029840 1.187025 34 1 0 -1.850473 0.392198 1.954320 35 1 0 -0.146616 -2.086712 -1.711479 36 1 0 -1.792527 -2.664959 -1.377570 37 1 0 -0.401288 -3.472329 -0.632996 38 1 0 -1.066616 1.250616 -1.305545 39 1 0 -2.801695 0.105744 -2.519909 40 1 0 -5.984013 -1.469547 0.929081 41 1 0 -5.197455 -0.269596 -3.123651 42 1 0 -3.552829 2.246294 2.319171 43 1 0 3.084787 -1.344041 3.196600 44 1 0 -2.712581 4.514155 -1.073337 45 1 0 5.075965 -0.779032 2.323671 46 1 0 3.135656 -0.260182 -1.475027 47 1 0 7.215960 -0.105103 1.334873 48 1 0 5.296525 0.420087 -2.482848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596230 4.267137 6.292363 0.000000 5 N 5.057326 3.612348 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711795 3.122573 4.813838 7 N 5.913828 4.733425 6.521570 2.773213 1.349556 8 N 7.137523 4.961750 6.344004 4.780264 2.187893 9 N 9.346055 12.853733 15.787829 9.553871 11.120305 10 C 3.849574 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655247 2.960591 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080691 6.375411 2.818339 5.020775 15 C 1.747011 4.142339 7.832170 3.016268 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656432 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806907 6.069618 4.199995 1.340827 22 C 1.710502 6.002137 10.143476 5.124972 5.859983 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635059 11.128192 5.189113 6.620374 25 C 7.055331 5.363137 6.576573 4.013981 2.087973 26 C 4.698443 8.709045 12.423473 6.536553 7.700334 27 C 4.972833 8.081393 11.081639 4.940891 6.763970 28 C 6.072931 9.988317 13.529917 7.465473 8.732932 29 C 6.289789 9.444142 12.303418 6.110200 7.916130 30 C 6.761423 10.323632 13.480228 7.286159 8.833758 31 C 8.185746 11.715088 14.740667 8.513461 10.076024 32 H 2.767336 2.329972 6.071570 3.302965 4.099141 33 H 3.258784 3.891394 7.434638 2.590950 2.072422 34 H 3.393682 2.307502 6.344940 3.353590 2.058698 35 H 4.382842 4.941117 6.928965 2.531788 5.190698 36 H 4.786444 3.888614 5.438764 3.106248 5.164699 37 H 3.829632 4.586552 7.060122 3.847238 5.932807 38 H 5.193102 4.597707 6.379753 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324085 3.846816 40 H 6.933469 2.569963 2.608202 5.837233 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844863 3.433861 6.098001 4.874749 2.130485 43 H 2.445343 6.812450 11.102921 6.169390 6.683889 44 H 7.989771 6.364064 7.067372 4.607798 3.129209 45 H 4.428954 8.668099 12.652728 7.015647 7.900122 46 H 4.904740 7.477760 10.168582 4.045327 6.161271 47 H 6.771441 10.836576 14.517396 8.493555 9.611179 48 H 7.113938 9.933200 12.431478 6.284730 8.260929 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965280 2.252688 0.000000 9 N 7.608568 10.732321 12.732980 0.000000 10 C 3.230981 2.969158 4.488045 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587285 2.425706 3.605244 10.452192 1.545800 13 C 4.669464 3.409328 4.386215 11.829863 1.533406 14 C 3.018705 5.376506 7.009925 10.085421 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660025 12.929098 2.574573 17 C 5.495423 3.688846 4.700513 12.221408 2.546873 18 C 1.376536 5.988159 7.756286 6.861725 4.435829 19 C 6.849035 5.215014 5.202814 14.224127 3.864198 20 C 6.830133 4.713758 5.236716 13.573294 3.841973 21 C 6.059425 2.196954 1.323584 12.314962 3.594865 22 C 2.313965 6.459854 7.932409 7.769708 4.804972 23 C 7.391194 5.364038 5.450369 14.493993 4.329291 24 C 2.453225 6.715050 8.616131 5.392294 5.549643 25 C 6.403247 1.322767 1.352569 11.779017 4.116809 26 C 3.743573 7.843617 9.629142 4.830630 6.819565 27 C 2.828296 6.593022 8.676345 4.831227 5.636789 28 C 4.877500 8.717839 10.571956 3.509220 7.924425 29 C 4.213395 7.606957 9.708324 3.509466 6.928203 30 C 5.069972 8.615958 10.612613 2.590977 7.976360 31 C 6.464264 9.754325 11.758177 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973366 2.730969 4.162089 9.480857 2.159808 34 H 4.067923 3.300848 3.916562 11.132241 2.193589 35 H 2.788832 5.287389 7.161662 9.302559 2.828823 36 H 4.057096 5.499159 6.959187 11.051050 2.764485 37 H 3.250447 6.381109 7.969304 10.119592 3.498866 38 H 3.788916 1.921114 4.050896 9.739346 1.932030 39 H 5.268636 3.537996 4.939607 11.520410 2.709143 40 H 7.581023 6.051589 5.757983 15.063253 4.726869 41 H 7.571757 5.289483 5.822736 13.982244 4.712028 42 H 6.410518 3.226026 2.152651 12.919237 4.004110 43 H 3.358015 7.318716 8.674578 7.741256 5.824134 44 H 7.105979 2.102384 2.149524 11.944755 4.950609 45 H 4.108460 8.207495 9.828118 5.631447 7.095212 46 H 2.446427 5.910049 8.071840 5.650440 4.878543 47 H 5.844301 9.637769 11.410765 3.492092 8.893829 48 H 4.842047 7.791495 9.956095 3.492745 7.269658 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915837 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681981 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571904 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579246 7.045052 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680413 8.326427 6.619282 4.728364 27 C 5.218688 5.878940 7.078317 5.346728 4.120639 28 C 7.360435 7.819858 9.434189 7.689392 5.975594 29 C 6.581059 7.144682 8.348174 6.620501 5.505771 30 C 7.542274 8.027900 9.448894 7.694516 6.305336 31 C 8.916430 9.353266 10.749415 8.998837 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464670 41 H 5.629056 5.707708 3.426358 5.391033 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615875 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821962 8.582130 6.943238 4.859594 46 H 4.565196 5.319208 6.248896 4.562727 3.713251 47 H 8.300200 8.702563 10.410475 8.673890 6.872184 48 H 7.043917 7.603002 8.609008 6.935613 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814385 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286218 6.826521 4.501791 4.967778 22 C 6.654406 7.289131 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797221 1.469654 9.267085 9.165122 25 C 4.877423 4.314682 7.252687 5.542761 5.040440 26 C 9.117280 9.143839 2.509713 10.483651 10.510478 27 C 8.133883 7.595244 2.481094 9.431005 8.962481 28 C 10.316545 10.141570 3.778457 11.674542 11.520301 29 C 9.454929 8.764040 3.760549 10.735081 10.120860 30 C 10.473381 9.976694 4.270777 11.794215 11.348872 31 C 11.819978 11.195623 5.699072 13.126108 12.557724 32 H 2.736682 3.856224 4.305583 3.967578 4.822953 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123769 4.787416 4.167559 5.117465 35 H 4.548029 3.839391 4.089584 5.566256 4.988450 36 H 3.346982 3.002522 5.342226 4.128549 3.842474 37 H 4.527343 4.630583 4.294432 5.488986 5.574075 38 H 4.015312 2.893671 4.928856 5.069000 4.213310 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781608 7.099786 4.361673 5.342910 43 H 7.572972 8.328510 2.219775 8.915377 9.581941 44 H 5.763280 4.862500 7.957094 6.323619 5.493068 45 H 9.229255 9.525601 2.744174 10.600417 10.868396 46 H 7.384651 6.650079 2.668757 8.634109 8.002304 47 H 11.240562 11.164884 4.653918 12.608470 12.543403 48 H 9.804369 8.857221 4.628126 11.028210 10.178710 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039555 8.844995 0.000000 24 C 7.829480 2.537077 9.800742 0.000000 25 C 2.089262 7.654309 5.589872 7.957183 0.000000 26 C 8.832786 3.023224 11.093420 1.402930 9.031029 27 C 8.047402 3.775618 9.772206 1.402359 7.829131 28 C 9.883729 4.406632 12.200188 2.424391 9.869784 29 C 9.185828 4.956929 11.006871 2.425270 8.778257 30 C 10.048612 5.215271 12.166162 2.801318 9.758630 31 C 11.280680 6.619936 13.437487 4.229631 10.842402 32 H 4.931891 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662900 3.870504 34 H 2.644239 4.596457 5.107483 6.057214 4.134350 35 H 6.395062 4.866626 5.723285 4.890085 6.515650 36 H 6.130170 5.780578 4.312114 6.390234 6.560755 37 H 6.992282 4.638624 5.929271 5.349249 7.579683 38 H 3.676277 5.656400 5.115817 5.627094 3.138940 39 H 4.673781 7.271875 3.372226 7.419976 4.258822 40 H 5.013292 8.508961 2.162165 9.982554 6.291773 41 H 5.752775 9.428328 2.144642 9.837118 5.505496 42 H 1.081205 6.933267 5.137595 8.217411 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460701 44 H 3.135031 8.473569 6.176473 8.521374 1.081467 45 H 8.944298 2.725135 11.329614 2.165027 9.367682 46 H 7.483576 4.041561 8.876598 2.146432 7.166163 47 H 10.711999 5.065679 13.185175 3.407463 10.756213 48 H 9.546122 5.899337 11.167650 3.408630 8.920578 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074140 7.515956 8.388963 33 H 5.702582 5.025467 6.817179 6.259818 7.062619 34 H 7.053635 6.555584 8.283052 7.862069 8.645633 35 H 6.244830 4.653612 7.180610 5.842777 7.012820 36 H 7.699453 6.337513 8.754494 7.578654 8.706201 37 H 6.537396 5.502614 7.626073 6.756043 7.725642 38 H 6.922976 5.327177 7.787112 6.403089 7.564543 39 H 8.795958 7.039752 9.685864 8.116175 9.387703 40 H 11.140776 10.253876 12.380380 11.585397 12.589260 41 H 11.208758 9.502717 12.145380 10.583305 11.865241 42 H 9.154063 8.592046 10.284737 9.786211 10.577766 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592887 8.246442 10.320253 9.076165 10.086548 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382939 3.255846 0.000000 34 H 10.009858 2.600635 1.779359 0.000000 35 H 8.253054 3.058782 4.262318 4.741962 0.000000 36 H 9.983782 2.497216 4.715091 4.522284 1.776201 37 H 9.031896 2.474115 4.856190 4.871233 1.774238 38 H 8.735376 4.031689 2.595584 3.460929 3.485534 39 H 10.537990 4.316356 4.524811 4.583187 3.536929 40 H 13.947820 4.492465 6.144168 4.647942 6.436510 41 H 13.011052 5.802914 6.595919 6.117682 5.550416 42 H 11.855692 4.892662 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653864 5.377227 5.923071 44 H 11.074535 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856623 7.034468 6.728136 46 H 4.595268 5.568565 4.592409 6.086666 3.763699 47 H 2.674670 8.952494 7.678848 9.101166 8.210636 48 H 2.674656 8.044177 6.784536 8.412420 6.042088 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816762 0.000000 39 H 3.162301 4.703722 2.407471 0.000000 40 H 4.931349 6.133355 6.047615 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344423 4.653008 43 H 6.815868 5.598941 6.650992 8.332528 9.348825 44 H 7.244220 8.325857 3.662486 4.640539 7.107505 45 H 8.026960 6.782037 7.417680 9.289813 11.168921 46 H 5.484473 4.851482 4.468817 6.039688 9.508453 47 H 9.750028 8.557639 8.798343 10.735791 13.276508 48 H 7.809853 7.144083 6.524215 8.104403 11.935766 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473563 7.597258 0.000000 44 H 5.767378 4.166331 9.282257 0.000000 45 H 11.639415 9.143780 2.246337 10.010941 0.000000 46 H 8.494633 8.087904 4.795981 7.560260 4.296988 47 H 13.190843 11.066378 4.697615 11.212178 2.451832 48 H 10.536123 10.232570 6.345081 9.104608 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966791694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000428 -0.000002900 -0.000001931 2 9 0.000000303 -0.000002230 -0.000000707 3 9 -0.000000126 0.000001160 -0.000000188 4 8 -0.000000185 0.000001349 0.000000542 5 7 -0.000000050 -0.000000973 0.000002722 6 7 0.000000130 -0.000000180 -0.000001244 7 7 -0.000000226 0.000000307 0.000003433 8 7 -0.000000155 -0.000001136 0.000004870 9 7 -0.000000279 0.000002468 -0.000000033 10 6 0.000000011 0.000000007 0.000000099 11 6 0.000000124 -0.000000354 -0.000001577 12 6 0.000000082 -0.000001321 0.000001223 13 6 -0.000000030 0.000000341 -0.000000014 14 6 0.000000042 0.000001000 -0.000002644 15 6 0.000000246 -0.000000967 -0.000001519 16 6 0.000000106 -0.000000824 -0.000000333 17 6 -0.000000238 0.000001763 0.000000301 18 6 0.000000186 -0.000001024 -0.000001393 19 6 0.000000083 -0.000000566 -0.000000458 20 6 -0.000000274 0.000002065 0.000000264 21 6 -0.000000014 -0.000001828 0.000003568 22 6 0.000000411 -0.000002563 -0.000001725 23 6 -0.000000083 0.000000905 -0.000000146 24 6 0.000000096 -0.000000317 -0.000001068 25 6 -0.000000260 0.000000125 0.000004725 26 6 0.000000165 -0.000001127 -0.000001184 27 6 -0.000000102 0.000001226 -0.000000697 28 6 0.000000096 -0.000000418 -0.000000885 29 6 -0.000000221 0.000001941 -0.000000424 30 6 -0.000000097 0.000001145 -0.000000554 31 6 -0.000000218 0.000001869 -0.000000248 32 1 0.000000253 -0.000001291 -0.000001972 33 1 0.000000089 -0.000001393 0.000001331 34 1 0.000000235 -0.000002377 0.000000810 35 1 -0.000000101 0.000001922 -0.000002244 36 1 -0.000000017 0.000001430 -0.000002690 37 1 0.000000140 0.000000677 -0.000003796 38 1 -0.000000268 0.000001398 0.000001682 39 1 -0.000000351 0.000002665 0.000000604 40 1 0.000000222 -0.000001480 -0.000000756 41 1 -0.000000406 0.000003197 0.000000509 42 1 0.000000162 -0.000002894 0.000003147 43 1 0.000000521 -0.000003464 -0.000001836 44 1 -0.000000452 0.000001023 0.000005625 45 1 0.000000374 -0.000002322 -0.000001464 46 1 -0.000000177 0.000001863 -0.000000605 47 1 0.000000190 -0.000001054 -0.000000984 48 1 -0.000000365 0.000003158 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000015 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 104 DE= -5.18D-11 DEPred=-3.89D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 0 Eigenvalues --- 0.00041 0.00183 0.00286 0.00309 0.00484 Eigenvalues --- 0.00572 0.00998 0.01243 0.01500 0.01541 Eigenvalues --- 0.01814 0.01939 0.01964 0.02064 0.02087 Eigenvalues --- 0.02120 0.02139 0.02165 0.02175 0.02189 Eigenvalues --- 0.02210 0.02215 0.02222 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02293 0.02370 0.02474 Eigenvalues --- 0.02520 0.02863 0.03004 0.03924 0.04651 Eigenvalues --- 0.04885 0.04962 0.05556 0.05613 0.05668 Eigenvalues --- 0.05756 0.05874 0.06480 0.06847 0.07168 Eigenvalues --- 0.07515 0.08246 0.08953 0.09431 0.12403 Eigenvalues --- 0.13657 0.14700 0.15181 0.15478 0.15973 Eigenvalues --- 0.15995 0.16002 0.16006 0.16013 0.16044 Eigenvalues --- 0.16071 0.16115 0.16253 0.16853 0.17074 Eigenvalues --- 0.17883 0.18669 0.20486 0.21550 0.21973 Eigenvalues --- 0.22677 0.22825 0.23348 0.23909 0.24086 Eigenvalues --- 0.24241 0.24504 0.24909 0.24966 0.25011 Eigenvalues --- 0.25188 0.25865 0.26081 0.26698 0.27347 Eigenvalues --- 0.28643 0.29383 0.30548 0.30957 0.31485 Eigenvalues --- 0.31973 0.32949 0.33807 0.34455 0.34509 Eigenvalues --- 0.34547 0.34605 0.34804 0.35209 0.35415 Eigenvalues --- 0.35421 0.35448 0.35526 0.35552 0.35597 Eigenvalues --- 0.35664 0.35884 0.35990 0.36156 0.36454 Eigenvalues --- 0.36871 0.41301 0.41995 0.42595 0.42996 Eigenvalues --- 0.43216 0.44035 0.45453 0.45912 0.46387 Eigenvalues --- 0.46611 0.47186 0.47449 0.47680 0.47959 Eigenvalues --- 0.48848 0.49581 0.50017 0.50499 0.52252 Eigenvalues --- 0.53315 0.54339 0.56690 0.57351 0.61322 Eigenvalues --- 0.63378 0.65965 1.26860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-5.24632055D-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: 0.70941 0.29059 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.093394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701387 2.561189 2 9 0 -3.564267 -1.136300 1.728144 3 9 0 -6.998727 -1.092921 -1.443933 4 8 0 -0.864812 0.296756 -1.249734 5 7 0 -2.135889 2.031926 0.742684 6 7 0 1.551021 -1.019911 0.226955 7 7 0 -1.833858 2.740143 -0.365696 8 7 0 -3.515684 3.729791 0.759764 9 7 0 8.659671 0.910932 -1.678106 10 6 0 -1.554962 -0.206878 -0.135090 11 6 0 -0.884065 -1.560073 0.255042 12 6 0 -1.434255 0.798756 1.032655 13 6 0 -3.029956 -0.450570 -0.476177 14 6 0 -0.801541 -2.504386 -0.945385 15 6 0 0.479743 -1.381703 0.865174 16 6 0 -3.962326 -0.899071 0.459797 17 6 0 -3.507832 -0.232048 -1.769785 18 6 0 2.650981 -0.965553 1.052778 19 6 0 -5.296979 -1.122470 0.166612 20 6 0 -4.838923 -0.442349 -2.115219 21 6 0 -3.140137 2.632425 1.397437 22 6 0 2.402169 -1.304285 2.359820 23 6 0 -5.712415 -0.884551 -1.134641 24 6 0 3.947837 -0.566669 0.488031 25 6 0 -2.691175 3.746061 -0.312319 26 6 0 5.110761 -0.517881 1.271253 27 6 0 4.033817 -0.223823 -0.869052 28 6 0 6.322875 -0.138920 0.720189 29 6 0 5.241072 0.156655 -1.431938 30 6 0 6.395030 0.201307 -0.638396 31 6 0 7.643427 0.592518 -1.211581 32 1 0 -1.525321 -2.012132 1.017938 33 1 0 -0.377107 1.029835 1.187018 34 1 0 -1.850466 0.392195 1.954317 35 1 0 -0.146617 -2.086713 -1.711487 36 1 0 -1.792530 -2.664957 -1.377580 37 1 0 -0.401292 -3.472332 -0.633006 38 1 0 -1.066618 1.250614 -1.305549 39 1 0 -2.801701 0.105743 -2.519910 40 1 0 -5.984013 -1.469541 0.929089 41 1 0 -5.197462 -0.269592 -3.123645 42 1 0 -3.552815 2.246296 2.319178 43 1 0 3.084785 -1.344060 3.196594 44 1 0 -2.712578 4.514155 -1.073334 45 1 0 5.075952 -0.778991 2.323683 46 1 0 3.135665 -0.260219 -1.475037 47 1 0 7.215948 -0.105059 1.334888 48 1 0 5.296534 0.420054 -2.482854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596234 4.267137 6.292363 0.000000 5 N 5.057329 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711796 3.122574 4.813833 7 N 5.913833 4.733423 6.521568 2.773213 1.349556 8 N 7.137525 4.961750 6.344007 4.780265 2.187893 9 N 9.346055 12.853729 15.787834 9.553873 11.120295 10 C 3.849576 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655250 2.960591 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906504 14 C 3.917921 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968283 4.388141 5.656427 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133872 4.647154 21 C 5.939219 3.806907 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124976 5.859983 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128193 5.189115 6.620367 25 C 7.055336 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709036 12.423471 6.536550 7.700314 27 C 4.972833 8.081394 11.081645 4.940899 6.763976 28 C 6.072931 9.988309 13.529916 7.465470 8.732912 29 C 6.289789 9.444143 12.303425 6.110208 7.916133 30 C 6.761423 10.323628 13.480232 7.286161 8.833749 31 C 8.185746 11.715084 14.740671 8.513463 10.076014 32 H 2.767335 2.329973 6.071568 3.302965 4.099142 33 H 3.258790 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058698 35 H 4.382840 4.941121 6.928970 2.531787 5.190698 36 H 4.786443 3.888620 5.438768 3.106244 5.164700 37 H 3.829629 4.586555 7.060124 3.847237 5.932807 38 H 5.193108 4.597706 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846817 40 H 6.933464 2.569963 2.608202 5.837233 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844862 3.433862 6.098007 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169395 6.683891 44 H 7.989776 6.364062 7.067370 4.607798 3.129209 45 H 4.428954 8.668086 12.652722 7.015641 7.900092 46 H 4.904740 7.477765 10.168593 4.045343 6.161290 47 H 6.771440 10.836565 14.517393 8.493550 9.611153 48 H 7.113938 9.933203 12.431488 6.284741 8.260940 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965275 2.252688 0.000000 9 N 7.608568 10.732315 12.732967 0.000000 10 C 3.230980 2.969157 4.488046 10.390819 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587280 2.425707 3.605244 10.452184 1.545800 13 C 4.669464 3.409326 4.386218 11.829864 1.533406 14 C 3.018707 5.376504 7.009927 10.085425 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660026 12.929097 2.574573 17 C 5.495424 3.688845 4.700516 12.221413 2.546873 18 C 1.376536 5.988158 7.756280 6.861725 4.435828 19 C 6.849035 5.215011 5.202815 14.224127 3.864198 20 C 6.830135 4.713757 5.236720 13.573300 3.841973 21 C 6.059419 2.196954 1.323584 12.314949 3.594866 22 C 2.313965 6.459857 7.932407 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493997 4.329291 24 C 2.453225 6.715046 8.616122 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779008 4.116809 26 C 3.743573 7.843600 9.629117 4.830630 6.819559 27 C 2.828297 6.593032 8.676352 4.831228 5.636793 28 C 4.877500 8.717823 10.571932 3.509220 7.924420 29 C 4.213396 7.606965 9.708328 3.509466 6.928206 30 C 5.069973 8.615953 10.612601 2.590977 7.976359 31 C 6.464265 9.754319 11.758165 1.162663 9.295602 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973358 2.730970 4.162088 9.480846 2.159808 34 H 4.067916 3.300848 3.916562 11.132231 2.193589 35 H 2.788834 5.287388 7.161663 9.302564 2.828823 36 H 4.057098 5.499157 6.959189 11.051054 2.764484 37 H 3.250451 6.381108 7.969305 10.119599 3.498866 38 H 3.788916 1.921114 4.050897 9.739347 1.932030 39 H 5.268638 3.537997 4.939612 11.520417 2.709143 40 H 7.581022 6.051586 5.757984 15.063253 4.726869 41 H 7.571759 5.289482 5.822741 13.982252 4.712028 42 H 6.410511 3.226026 2.152651 12.919221 4.004112 43 H 3.358015 7.318721 8.674578 7.741256 5.824136 44 H 7.105977 2.102384 2.149524 11.944748 4.950609 45 H 4.108460 8.207468 9.828081 5.631447 7.095202 46 H 2.446427 5.910074 8.071863 5.650440 4.878554 47 H 5.844301 9.637746 11.410730 3.492092 8.893821 48 H 4.842048 7.791512 9.956110 3.492745 7.269665 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449983 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571903 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579239 7.045052 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680397 8.326423 6.619290 4.728364 27 C 5.218689 5.878943 7.078323 5.346726 4.120640 28 C 7.360436 7.819842 9.434185 7.689399 5.975594 29 C 6.581060 7.144683 8.348179 6.620501 5.505772 30 C 7.542275 8.027892 9.448895 7.694520 6.305336 31 C 8.916431 9.353258 10.749416 8.998842 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919245 6.387163 5.615873 43 H 4.944812 5.449405 7.188716 5.797058 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821938 8.582122 6.943249 4.859594 46 H 4.565197 5.319222 6.248907 4.562719 3.713252 47 H 8.300201 8.702542 10.410469 8.673899 6.872184 48 H 7.043918 7.603009 8.609017 6.935609 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286223 6.826514 4.501793 4.967782 22 C 6.654404 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797223 1.469654 9.267084 9.165125 25 C 4.877422 4.314683 7.252684 5.542760 5.040441 26 C 9.117274 9.143837 2.509713 10.483646 10.510476 27 C 8.133887 7.595252 2.481095 9.431009 8.962489 28 C 10.316540 10.141570 3.778457 11.674538 11.520301 29 C 9.454933 8.764048 3.760550 10.735085 10.120868 30 C 10.473380 9.976698 4.270777 11.794215 11.348876 31 C 11.819977 11.195627 5.699072 13.126108 12.557730 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566261 4.988454 36 H 3.346987 3.002521 5.342228 4.128555 3.842475 37 H 4.527345 4.630582 4.294435 5.488989 5.574076 38 H 4.015311 2.893670 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781614 7.099777 4.361678 5.342917 43 H 7.572969 8.328511 2.219775 8.915373 9.581941 44 H 5.763278 4.862501 7.957092 6.323617 5.493068 45 H 9.229245 9.525595 2.744174 10.600408 10.868391 46 H 7.384660 6.650092 2.668757 8.634118 8.002316 47 H 11.240554 11.164881 4.653918 12.608463 12.543401 48 H 9.804376 8.857232 4.628126 11.028218 10.178722 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829470 2.537077 9.800743 0.000000 25 C 2.089262 7.654310 5.589872 7.957178 0.000000 26 C 8.832761 3.023224 11.093417 1.402930 9.031008 27 C 8.047406 3.775618 9.772212 1.402359 7.829141 28 C 9.883704 4.406631 12.200186 2.424391 9.869764 29 C 9.185829 4.956929 11.006878 2.425270 8.778264 30 C 10.048600 5.215271 12.166164 2.801318 9.758623 31 C 11.280667 6.619936 13.437491 4.229632 10.842394 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814178 6.125396 4.662890 3.870505 34 H 2.644239 4.596453 5.107483 6.057205 4.134350 35 H 6.395063 4.866625 5.723290 4.890088 6.515650 36 H 6.130173 5.780578 4.312118 6.390236 6.560755 37 H 6.992284 4.638624 5.929272 5.349254 7.579683 38 H 3.676278 5.656405 5.115816 5.627095 3.138941 39 H 4.673785 7.271877 3.372226 7.419980 4.258825 40 H 5.013293 8.508957 2.162165 9.982552 6.291771 41 H 5.752780 9.428329 2.144642 9.837121 5.505498 42 H 1.081205 6.933261 5.137600 8.217399 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460704 44 H 3.135031 8.473572 6.176471 8.521371 1.081467 45 H 8.944262 2.725134 11.329607 2.165027 9.367650 46 H 7.483595 4.041562 8.876608 2.146432 7.166189 47 H 10.711966 5.065678 13.185171 3.407463 10.756184 48 H 9.546133 5.899337 11.167660 3.408630 8.920597 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702562 5.025469 6.817160 6.259817 7.062608 34 H 7.053616 6.555584 8.283034 7.862068 8.645623 35 H 6.244837 4.653609 7.180617 5.842776 7.012824 36 H 7.699460 6.337512 8.754501 7.578654 8.706204 37 H 6.537409 5.502610 7.626086 6.756042 7.725648 38 H 6.922969 5.327188 7.787106 6.403098 7.564544 39 H 8.795958 7.039762 9.685865 8.116185 9.387709 40 H 11.140770 10.253880 12.380375 11.585400 12.589259 41 H 11.208758 9.502726 12.145382 10.583315 11.865247 42 H 9.154036 8.592048 10.284710 9.786210 10.577752 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592867 8.246455 10.320234 9.076175 10.086543 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382929 3.255848 0.000000 34 H 10.009847 2.600637 1.779359 0.000000 35 H 8.253058 3.058782 4.262315 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522286 1.776201 37 H 9.031902 2.474114 4.856190 4.871233 1.774238 38 H 8.735376 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316354 4.524811 4.583188 3.536931 40 H 13.947820 4.492464 6.144168 4.647942 6.436516 41 H 13.011059 5.802912 6.595920 6.117683 5.550420 42 H 11.855677 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653866 5.377224 5.923070 44 H 11.074529 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856596 7.034442 6.728146 46 H 4.595268 5.568565 4.592423 6.086676 3.763690 47 H 2.674670 8.952495 7.678824 9.101143 8.210646 48 H 2.674656 8.044177 6.784541 8.412424 6.042084 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703721 2.407471 0.000000 40 H 4.931356 6.133358 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165905 4.506795 5.344428 4.653012 43 H 6.815867 5.598939 6.650998 8.332531 9.348820 44 H 7.244219 8.325857 3.662486 4.640541 7.107503 45 H 8.026970 6.782057 7.417667 9.289809 11.168911 46 H 5.484466 4.851469 4.468839 6.039702 9.508460 47 H 9.750037 8.557656 8.798332 10.735790 13.276500 48 H 7.809850 7.144076 6.524230 8.104417 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473564 7.597253 0.000000 44 H 5.767379 4.166331 9.282262 0.000000 45 H 11.639412 9.143741 2.246335 10.010910 0.000000 46 H 8.494646 8.087920 4.795982 7.560289 4.296988 47 H 13.190843 11.066343 4.697613 11.212150 2.451832 48 H 10.536137 10.232577 6.345081 9.104630 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966954065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3381 3202. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 3033 1938. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000459 -0.000002914 -0.000001845 2 9 0.000000322 -0.000002227 -0.000000698 3 9 -0.000000080 0.000001169 -0.000000179 4 8 -0.000000169 0.000001325 0.000000565 5 7 0.000000015 -0.000001175 0.000002771 6 7 0.000000192 -0.000000163 -0.000001251 7 7 -0.000000177 0.000000344 0.000003362 8 7 -0.000000031 -0.000001201 0.000004735 9 7 -0.000000253 0.000002482 -0.000000048 10 6 0.000000021 0.000000074 0.000000021 11 6 0.000000121 -0.000000410 -0.000001566 12 6 0.000000097 -0.000001332 0.000001199 13 6 0.000000015 0.000000321 0.000000076 14 6 0.000000033 0.000001011 -0.000002646 15 6 0.000000222 -0.000000954 -0.000001563 16 6 0.000000050 -0.000000832 -0.000000337 17 6 -0.000000305 0.000001776 0.000000207 18 6 0.000000149 -0.000001071 -0.000001392 19 6 0.000000092 -0.000000554 -0.000000487 20 6 -0.000000267 0.000002062 0.000000286 21 6 -0.000000136 -0.000001607 0.000003515 22 6 0.000000421 -0.000002512 -0.000001757 23 6 -0.000000114 0.000000886 -0.000000133 24 6 0.000000076 -0.000000324 -0.000001051 25 6 -0.000000446 0.000000213 0.000004897 26 6 0.000000190 -0.000001140 -0.000001180 27 6 -0.000000114 0.000001241 -0.000000662 28 6 0.000000127 -0.000000427 -0.000000914 29 6 -0.000000210 0.000001978 -0.000000437 30 6 -0.000000073 0.000001137 -0.000000533 31 6 -0.000000288 0.000001841 -0.000000208 32 1 0.000000251 -0.000001282 -0.000001965 33 1 0.000000121 -0.000001400 0.000001332 34 1 0.000000215 -0.000002383 0.000000826 35 1 -0.000000093 0.000001925 -0.000002255 36 1 -0.000000022 0.000001433 -0.000002688 37 1 0.000000141 0.000000675 -0.000003790 38 1 -0.000000282 0.000001409 0.000001701 39 1 -0.000000338 0.000002674 0.000000611 40 1 0.000000225 -0.000001476 -0.000000759 41 1 -0.000000401 0.000003195 0.000000511 42 1 0.000000176 -0.000002937 0.000003160 43 1 0.000000501 -0.000003463 -0.000001847 44 1 -0.000000428 0.000000982 0.000005640 45 1 0.000000367 -0.000002348 -0.000001485 46 1 -0.000000181 0.000001886 -0.000000615 47 1 0.000000183 -0.000001081 -0.000000995 48 1 -0.000000373 0.000003176 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000029 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 105 DE= 5.00D-12 DEPred=-4.09D-12 R=-1.22D+00 Trust test=-1.22D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 1 Eigenvalues --- 0.00047 0.00186 0.00284 0.00309 0.00477 Eigenvalues --- 0.00567 0.01002 0.01242 0.01500 0.01536 Eigenvalues --- 0.01814 0.01933 0.01963 0.02063 0.02088 Eigenvalues --- 0.02120 0.02139 0.02164 0.02175 0.02188 Eigenvalues --- 0.02209 0.02215 0.02222 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02293 0.02369 0.02474 Eigenvalues --- 0.02520 0.02859 0.02999 0.03921 0.04674 Eigenvalues --- 0.04884 0.04957 0.05551 0.05611 0.05669 Eigenvalues --- 0.05719 0.05871 0.06485 0.06845 0.07156 Eigenvalues --- 0.07495 0.08236 0.08951 0.09420 0.12366 Eigenvalues --- 0.13633 0.14655 0.15103 0.15482 0.15971 Eigenvalues --- 0.15994 0.16001 0.16005 0.16013 0.16044 Eigenvalues --- 0.16074 0.16115 0.16250 0.16869 0.17067 Eigenvalues --- 0.17855 0.18681 0.20371 0.21474 0.21960 Eigenvalues --- 0.22637 0.22805 0.23328 0.23884 0.24096 Eigenvalues --- 0.24253 0.24487 0.24899 0.24963 0.25012 Eigenvalues --- 0.25181 0.25842 0.26017 0.26686 0.27310 Eigenvalues --- 0.28635 0.29375 0.30491 0.31022 0.31441 Eigenvalues --- 0.31979 0.32922 0.33890 0.34455 0.34514 Eigenvalues --- 0.34547 0.34598 0.34807 0.35225 0.35414 Eigenvalues --- 0.35423 0.35447 0.35527 0.35557 0.35594 Eigenvalues --- 0.35656 0.35877 0.36000 0.36168 0.36499 Eigenvalues --- 0.36838 0.41307 0.41984 0.42580 0.42993 Eigenvalues --- 0.43145 0.44030 0.45424 0.45884 0.46402 Eigenvalues --- 0.46585 0.47191 0.47462 0.47683 0.47966 Eigenvalues --- 0.48842 0.49547 0.50156 0.50580 0.52309 Eigenvalues --- 0.53179 0.54357 0.56601 0.57392 0.61434 Eigenvalues --- 0.63333 0.65958 1.26869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-1.21515385D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41452 0.58548 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 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1.98258 0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 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2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 -0.00000 0.00000 -0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.06528 D43 1.13340 0.00000 -0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 -0.00000 0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 -0.00000 -0.00000 1.13880 D48 -3.09562 0.00000 -0.00000 0.00000 -0.00000 -3.09562 D49 0.04996 0.00000 -0.00000 0.00000 -0.00000 0.04995 D50 1.12695 0.00000 -0.00000 -0.00000 -0.00000 1.12695 D51 -2.01067 0.00000 -0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98606 -0.00000 -0.00000 0.00000 -0.00000 -0.98606 D53 2.15951 -0.00000 -0.00000 0.00000 -0.00000 2.15951 D54 1.12690 0.00000 -0.00000 0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 -0.00000 0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 -0.00000 0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 -0.00000 0.00000 -0.00000 1.02267 D60 -3.11721 0.00000 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-0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D106 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.109695D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701377 2.561194 2 9 0 -3.564268 -1.136301 1.728143 3 9 0 -6.998725 -1.092926 -1.443938 4 8 0 -0.864811 0.296758 -1.249731 5 7 0 -2.135892 2.031927 0.742684 6 7 0 1.551022 -1.019910 0.226957 7 7 0 -1.833859 2.740145 -0.365695 8 7 0 -3.515691 3.729789 0.759760 9 7 0 8.659672 0.910924 -1.678111 10 6 0 -1.554962 -0.206877 -0.135088 11 6 0 -0.884064 -1.560071 0.255045 12 6 0 -1.434258 0.798758 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801539 -2.504385 -0.945381 15 6 0 0.479743 -1.381699 0.865177 16 6 0 -3.962326 -0.899073 0.459796 17 6 0 -3.507830 -0.232049 -1.769786 18 6 0 2.650982 -0.965550 1.052779 19 6 0 -5.296979 -1.122473 0.166610 20 6 0 -4.838920 -0.442351 -2.115221 21 6 0 -3.140144 2.632424 1.397434 22 6 0 2.402170 -1.304276 2.359823 23 6 0 -5.712413 -0.884554 -1.134644 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691178 3.746061 -0.312320 26 6 0 5.110766 -0.517894 1.271249 27 6 0 4.033815 -0.223812 -0.869050 28 6 0 6.322879 -0.138935 0.720184 29 6 0 5.241069 0.156664 -1.431937 30 6 0 6.395031 0.201304 -0.638399 31 6 0 7.643428 0.592512 -1.211585 32 1 0 -1.525320 -2.012130 1.017942 33 1 0 -0.377110 1.029838 1.187022 34 1 0 -1.850470 0.392196 1.954318 35 1 0 -0.146616 -2.086712 -1.711483 36 1 0 -1.792528 -2.664958 -1.377575 37 1 0 -0.401289 -3.472330 -0.633001 38 1 0 -1.066617 1.250616 -1.305547 39 1 0 -2.801698 0.105744 -2.519910 40 1 0 -5.984013 -1.469545 0.929085 41 1 0 -5.197459 -0.269594 -3.123648 42 1 0 -3.552824 2.246294 2.319173 43 1 0 3.084786 -1.344048 3.196598 44 1 0 -2.712580 4.514155 -1.073335 45 1 0 5.075959 -0.779015 2.323676 46 1 0 3.135661 -0.260198 -1.475031 47 1 0 7.215955 -0.105085 1.334880 48 1 0 5.296529 0.420072 -2.482850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711796 3.122574 4.813836 7 N 5.913830 4.733424 6.521570 2.773213 1.349556 8 N 7.137523 4.961750 6.344004 4.780264 2.187893 9 N 9.346055 12.853731 15.787832 9.553872 11.120301 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080693 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656429 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806907 6.069618 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124973 5.859983 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128193 5.189114 6.620371 25 C 7.055332 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709041 12.423472 6.536552 7.700326 27 C 4.972833 8.081393 11.081642 4.940895 6.763973 28 C 6.072931 9.988313 13.529917 7.465472 8.732924 29 C 6.289789 9.444143 12.303421 6.110204 7.916132 30 C 6.761423 10.323630 13.480230 7.286161 8.833755 31 C 8.185746 11.715086 14.740669 8.513463 10.076020 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344939 3.353590 2.058698 35 H 4.382842 4.941119 6.928967 2.531788 5.190698 36 H 4.786444 3.888617 5.438766 3.106246 5.164700 37 H 3.829631 4.586553 7.060123 3.847237 5.932807 38 H 5.193104 4.597707 6.379753 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844862 3.433860 6.098002 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169392 6.683889 44 H 7.989773 6.364063 7.067371 4.607798 3.129209 45 H 4.428954 8.668093 12.652725 7.015645 7.900110 46 H 4.904740 7.477762 10.168587 4.045334 6.161280 47 H 6.771440 10.836571 14.517395 8.493554 9.611168 48 H 7.113938 9.933201 12.431483 6.284735 8.260934 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965279 2.252688 0.000000 9 N 7.608568 10.732319 12.732976 0.000000 10 C 3.230981 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587283 2.425707 3.605244 10.452189 1.545800 13 C 4.669464 3.409327 4.386216 11.829864 1.533406 14 C 3.018706 5.376505 7.009925 10.085422 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660024 12.929098 2.574573 17 C 5.495424 3.688846 4.700513 12.221411 2.546873 18 C 1.376535 5.988159 7.756284 6.861725 4.435829 19 C 6.849035 5.215013 5.202813 14.224127 3.864198 20 C 6.830134 4.713758 5.236717 13.573298 3.841973 21 C 6.059423 2.196954 1.323584 12.314958 3.594865 22 C 2.313965 6.459855 7.932408 7.769708 4.804972 23 C 7.391195 5.364038 5.450369 14.493996 4.329291 24 C 2.453225 6.715049 8.616128 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779015 4.116809 26 C 3.743573 7.843610 9.629132 4.830630 6.819563 27 C 2.828296 6.593027 8.676349 4.831227 5.636791 28 C 4.877500 8.717833 10.571947 3.509220 7.924423 29 C 4.213395 7.606961 9.708327 3.509466 6.928204 30 C 5.069973 8.615957 10.612609 2.590977 7.976360 31 C 6.464264 9.754323 11.758174 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973363 2.730970 4.162089 9.480852 2.159808 34 H 4.067920 3.300848 3.916562 11.132237 2.193589 35 H 2.788833 5.287389 7.161662 9.302561 2.828823 36 H 4.057097 5.499158 6.959187 11.051051 2.764485 37 H 3.250448 6.381109 7.969304 10.119595 3.498866 38 H 3.788916 1.921114 4.050896 9.739347 1.932030 39 H 5.268638 3.537997 4.939608 11.520414 2.709143 40 H 7.581023 6.051588 5.757982 15.063253 4.726869 41 H 7.571758 5.289483 5.822737 13.982248 4.712028 42 H 6.410515 3.226026 2.152651 12.919232 4.004110 43 H 3.358015 7.318717 8.674578 7.741256 5.824135 44 H 7.105979 2.102384 2.149524 11.944754 4.950609 45 H 4.108460 8.207484 9.828103 5.631447 7.095208 46 H 2.446427 5.910060 8.071850 5.650440 4.878548 47 H 5.844301 9.637760 11.410751 3.492092 8.893826 48 H 4.842047 7.791503 9.956103 3.492745 7.269662 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431397 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579243 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680406 8.326425 6.619286 4.728364 27 C 5.218688 5.878942 7.078320 5.346727 4.120639 28 C 7.360435 7.819852 9.434188 7.689395 5.975594 29 C 6.581059 7.144683 8.348176 6.620501 5.505771 30 C 7.542274 8.027897 9.448895 7.694518 6.305336 31 C 8.916431 9.353263 10.749416 8.998839 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615874 43 H 4.944812 5.449404 7.188716 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979245 45 H 6.356977 6.821951 8.582127 6.943243 4.859594 46 H 4.565196 5.319214 6.248901 4.562723 3.713251 47 H 8.300200 8.702554 10.410473 8.673894 6.872184 48 H 7.043917 7.603005 8.609012 6.935611 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286219 6.826518 4.501791 4.967779 22 C 6.654405 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267085 9.165124 25 C 4.877422 4.314682 7.252686 5.542760 5.040440 26 C 9.117278 9.143839 2.509713 10.483649 10.510478 27 C 8.133885 7.595248 2.481094 9.431007 8.962485 28 C 10.316543 10.141570 3.778457 11.674540 11.520302 29 C 9.454931 8.764044 3.760549 10.735083 10.120864 30 C 10.473381 9.976697 4.270777 11.794215 11.348875 31 C 11.819978 11.195626 5.699072 13.126108 12.557728 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548031 3.839393 4.089585 5.566258 4.988452 36 H 3.346984 3.002521 5.342227 4.128552 3.842474 37 H 4.527344 4.630583 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781610 7.099782 4.361674 5.342911 43 H 7.572970 8.328510 2.219775 8.915375 9.581941 44 H 5.763279 4.862501 7.957093 6.323618 5.493068 45 H 9.229251 9.525599 2.744174 10.600412 10.868394 46 H 7.384655 6.650085 2.668757 8.634113 8.002310 47 H 11.240558 11.164883 4.653918 12.608467 12.543403 48 H 9.804372 8.857226 4.628126 11.028214 10.178716 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829476 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957181 0.000000 26 C 8.832776 3.023224 11.093419 1.402930 9.031021 27 C 8.047405 3.775618 9.772209 1.402359 7.829136 28 C 9.883719 4.406632 12.200188 2.424391 9.869777 29 C 9.185830 4.956929 11.006874 2.425270 8.778261 30 C 10.048608 5.215271 12.166163 2.801318 9.758628 31 C 11.280676 6.619936 13.437489 4.229632 10.842400 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814177 6.125396 4.662896 3.870505 34 H 2.644239 4.596455 5.107483 6.057210 4.134350 35 H 6.395062 4.866625 5.723288 4.890086 6.515650 36 H 6.130171 5.780578 4.312116 6.390235 6.560755 37 H 6.992283 4.638624 5.929271 5.349251 7.579683 38 H 3.676277 5.656402 5.115816 5.627095 3.138940 39 H 4.673782 7.271876 3.372226 7.419978 4.258823 40 H 5.013292 8.508959 2.162165 9.982553 6.291772 41 H 5.752776 9.428328 2.144642 9.837120 5.505496 42 H 1.081205 6.933264 5.137595 8.217406 3.149046 43 H 7.602570 1.080620 9.816389 2.947119 8.460702 44 H 3.135031 8.473570 6.176472 8.521373 1.081467 45 H 8.944283 2.725135 11.329611 2.165027 9.367669 46 H 7.483585 4.041561 8.876603 2.146432 7.166175 47 H 10.711986 5.065678 13.185173 3.407463 10.756202 48 H 9.546128 5.899337 11.167655 3.408630 8.920587 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388963 33 H 5.702574 5.025468 6.817171 6.259818 7.062615 34 H 7.053627 6.555584 8.283044 7.862069 8.645629 35 H 6.244833 4.653610 7.180613 5.842776 7.012821 36 H 7.699456 6.337512 8.754497 7.578654 8.706202 37 H 6.537401 5.502612 7.626079 6.756043 7.725645 38 H 6.922973 5.327182 7.787110 6.403094 7.564544 39 H 8.795959 7.039757 9.685865 8.116180 9.387707 40 H 11.140773 10.253878 12.380378 11.585398 12.589260 41 H 11.208758 9.502722 12.145382 10.583310 11.865244 42 H 9.154052 8.592047 10.284726 9.786212 10.577761 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592879 8.246448 10.320246 9.076170 10.086547 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382935 3.255847 0.000000 34 H 10.009854 2.600636 1.779359 0.000000 35 H 8.253055 3.058782 4.262316 4.741962 0.000000 36 H 9.983783 2.497216 4.715090 4.522285 1.776201 37 H 9.031898 2.474115 4.856190 4.871233 1.774238 38 H 8.735377 4.031689 2.595584 3.460929 3.485534 39 H 10.537994 4.316355 4.524811 4.583187 3.536931 40 H 13.947820 4.492464 6.144168 4.647942 6.436513 41 H 13.011056 5.802913 6.595920 6.117683 5.550418 42 H 11.855687 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653864 5.377225 5.923070 44 H 11.074534 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856612 7.034457 6.728140 46 H 4.595268 5.568565 4.592415 6.086670 3.763695 47 H 2.674670 8.952494 7.678838 9.101156 8.210640 48 H 2.674656 8.044177 6.784538 8.412422 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653008 43 H 6.815868 5.598940 6.650994 8.332529 9.348822 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026965 6.782046 7.417675 9.289812 11.168917 46 H 5.484470 4.851477 4.468827 6.039695 9.508456 47 H 9.750032 8.557646 8.798339 10.735791 13.276504 48 H 7.809851 7.144080 6.524222 8.104410 11.935769 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473563 7.597256 0.000000 44 H 5.767378 4.166331 9.282258 0.000000 45 H 11.639414 9.143764 2.246336 10.010928 0.000000 46 H 8.494640 8.087912 4.795981 7.560273 4.296988 47 H 13.190844 11.066364 4.697614 11.212167 2.451832 48 H 10.536130 10.232574 6.345081 9.104619 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966942003 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 248. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000456 -0.000002901 -0.000001940 2 9 0.000000299 -0.000002225 -0.000000726 3 9 -0.000000143 0.000001160 -0.000000193 4 8 -0.000000198 0.000001355 0.000000565 5 7 -0.000000010 -0.000001018 0.000002693 6 7 0.000000074 -0.000000170 -0.000001239 7 7 -0.000000275 0.000000255 0.000003508 8 7 -0.000000140 -0.000001079 0.000004807 9 7 -0.000000302 0.000002473 -0.000000021 10 6 -0.000000011 0.000000020 0.000000087 11 6 0.000000128 -0.000000365 -0.000001533 12 6 0.000000076 -0.000001279 0.000001220 13 6 -0.000000053 0.000000315 0.000000003 14 6 0.000000034 0.000001002 -0.000002636 15 6 0.000000206 -0.000000972 -0.000001563 16 6 0.000000142 -0.000000808 -0.000000372 17 6 -0.000000222 0.000001759 0.000000331 18 6 0.000000203 -0.000001044 -0.000001365 19 6 0.000000093 -0.000000560 -0.000000454 20 6 -0.000000258 0.000002071 0.000000256 21 6 0.000000033 -0.000001849 0.000003540 22 6 0.000000417 -0.000002558 -0.000001704 23 6 -0.000000089 0.000000898 -0.000000128 24 6 0.000000099 -0.000000320 -0.000001068 25 6 -0.000000297 0.000000152 0.000004752 26 6 0.000000198 -0.000001134 -0.000001182 27 6 -0.000000105 0.000001237 -0.000000683 28 6 0.000000102 -0.000000427 -0.000000888 29 6 -0.000000228 0.000001960 -0.000000437 30 6 -0.000000117 0.000001128 -0.000000518 31 6 -0.000000164 0.000001877 -0.000000275 32 1 0.000000273 -0.000001283 -0.000001985 33 1 0.000000082 -0.000001399 0.000001334 34 1 0.000000237 -0.000002371 0.000000802 35 1 -0.000000094 0.000001922 -0.000002258 36 1 -0.000000013 0.000001431 -0.000002690 37 1 0.000000142 0.000000674 -0.000003801 38 1 -0.000000259 0.000001396 0.000001667 39 1 -0.000000351 0.000002663 0.000000609 40 1 0.000000217 -0.000001477 -0.000000754 41 1 -0.000000409 0.000003195 0.000000503 42 1 0.000000158 -0.000002905 0.000003167 43 1 0.000000519 -0.000003464 -0.000001842 44 1 -0.000000451 0.000001022 0.000005624 45 1 0.000000365 -0.000002325 -0.000001467 46 1 -0.000000185 0.000001860 -0.000000621 47 1 0.000000185 -0.000001053 -0.000000989 48 1 -0.000000363 0.000003157 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000048 RMS 0.000000012 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 106 DE= 6.37D-12 DEPred=-4.11D-12 R=-1.55D+00 Trust test=-1.55D+00 RLast= 2.97D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 1 Eigenvalues --- 0.00042 0.00186 0.00288 0.00312 0.00482 Eigenvalues --- 0.00572 0.01001 0.01246 0.01500 0.01542 Eigenvalues --- 0.01815 0.01936 0.01965 0.02063 0.02088 Eigenvalues --- 0.02121 0.02139 0.02165 0.02175 0.02188 Eigenvalues --- 0.02211 0.02215 0.02223 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02373 0.02473 Eigenvalues --- 0.02520 0.02871 0.02996 0.03929 0.04621 Eigenvalues --- 0.04891 0.04957 0.05553 0.05612 0.05668 Eigenvalues --- 0.05721 0.05877 0.06495 0.06847 0.07171 Eigenvalues --- 0.07477 0.08244 0.08923 0.09428 0.12392 Eigenvalues --- 0.13685 0.14674 0.15162 0.15477 0.15970 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16044 Eigenvalues --- 0.16075 0.16115 0.16250 0.16879 0.17092 Eigenvalues --- 0.17872 0.18676 0.20472 0.21516 0.21970 Eigenvalues --- 0.22659 0.22828 0.23330 0.23892 0.24099 Eigenvalues --- 0.24264 0.24493 0.24907 0.24966 0.25010 Eigenvalues --- 0.25192 0.25850 0.26068 0.26713 0.27348 Eigenvalues --- 0.28671 0.29379 0.30590 0.31003 0.31507 Eigenvalues --- 0.32007 0.32932 0.33938 0.34456 0.34507 Eigenvalues --- 0.34548 0.34622 0.34809 0.35242 0.35415 Eigenvalues --- 0.35426 0.35453 0.35531 0.35569 0.35597 Eigenvalues --- 0.35672 0.35886 0.35995 0.36158 0.36569 Eigenvalues --- 0.36945 0.41330 0.41996 0.42599 0.43001 Eigenvalues --- 0.43132 0.44035 0.45450 0.45908 0.46440 Eigenvalues --- 0.46618 0.47200 0.47456 0.47679 0.47960 Eigenvalues --- 0.48880 0.49585 0.50119 0.50534 0.52259 Eigenvalues --- 0.53224 0.54344 0.56625 0.57393 0.61452 Eigenvalues --- 0.63358 0.66238 1.26871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-3.03546392D-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: 0.74290 0.25710 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 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.027518D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701394 2.561189 2 9 0 -3.564266 -1.136295 1.728146 3 9 0 -6.998729 -1.092918 -1.443927 4 8 0 -0.864812 0.296751 -1.249737 5 7 0 -2.135884 2.031926 0.742679 6 7 0 1.551020 -1.019912 0.226956 7 7 0 -1.833854 2.740140 -0.365703 8 7 0 -3.515677 3.729794 0.759757 9 7 0 8.659666 0.910946 -1.678102 10 6 0 -1.554961 -0.206880 -0.135091 11 6 0 -0.884066 -1.560076 0.255042 12 6 0 -1.434252 0.798756 1.032652 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801542 -2.504390 -0.945383 15 6 0 0.479742 -1.381706 0.865174 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507833 -0.232052 -1.769785 18 6 0 2.650980 -0.965556 1.052778 19 6 0 -5.296980 -1.122466 0.166616 20 6 0 -4.838925 -0.442351 -2.115217 21 6 0 -3.140131 2.632429 1.397432 22 6 0 2.402169 -1.304290 2.359820 23 6 0 -5.712416 -0.884550 -1.134637 24 6 0 3.947835 -0.566670 0.488032 25 6 0 -2.691169 3.746060 -0.312327 26 6 0 5.110762 -0.517892 1.271252 27 6 0 4.033813 -0.223810 -0.869048 28 6 0 6.322875 -0.138928 0.720188 29 6 0 5.241066 0.156672 -1.431933 30 6 0 6.395027 0.201314 -0.638394 31 6 0 7.643423 0.592529 -1.211577 32 1 0 -1.525323 -2.012133 1.017940 33 1 0 -0.377104 1.029833 1.187013 34 1 0 -1.850463 0.392197 1.954315 35 1 0 -0.146618 -2.086719 -1.711485 36 1 0 -1.792532 -2.664961 -1.377578 37 1 0 -0.401295 -3.472336 -0.633002 38 1 0 -1.066616 1.250609 -1.305554 39 1 0 -2.801702 0.105737 -2.519911 40 1 0 -5.984013 -1.469534 0.929094 41 1 0 -5.197465 -0.269596 -3.123644 42 1 0 -3.552808 2.246302 2.319174 43 1 0 3.084785 -1.344066 3.196594 44 1 0 -2.712572 4.514152 -1.073344 45 1 0 5.075956 -0.779014 2.323678 46 1 0 3.135659 -0.260198 -1.475030 47 1 0 7.215949 -0.105075 1.334885 48 1 0 5.296526 0.420082 -2.482846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596237 4.267138 6.292363 0.000000 5 N 5.057333 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332286 8.711796 3.122574 4.813829 7 N 5.913838 4.733422 6.521568 2.773213 1.349556 8 N 7.137530 4.961749 6.344008 4.780265 2.187893 9 N 9.346055 12.853725 15.787832 9.553869 11.120282 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080696 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254163 9.968282 4.388142 5.656424 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647154 21 C 5.939223 3.806907 6.069622 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124978 5.859984 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635052 11.128193 5.189114 6.620361 25 C 7.055340 5.363135 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423471 6.536551 7.700314 27 C 4.972833 8.081389 11.081643 4.940893 6.763961 28 C 6.072931 9.988307 13.529916 7.465471 8.732910 29 C 6.289789 9.444138 12.303423 6.110201 7.916117 30 C 6.761423 10.323624 13.480231 7.286158 8.833739 31 C 8.185746 11.715080 14.740670 8.513460 10.076003 32 H 2.767334 2.329973 6.071567 3.302965 4.099142 33 H 3.258794 3.891393 7.434638 2.590950 2.072422 34 H 3.393686 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941122 6.928972 2.531787 5.190697 36 H 4.786441 3.888622 5.438769 3.106243 5.164700 37 H 3.829625 4.586556 7.060125 3.847236 5.932807 38 H 5.193112 4.597706 6.379752 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844865 3.433862 6.098008 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169397 6.683892 44 H 7.989781 6.364061 7.067369 4.607798 3.129209 45 H 4.428954 8.668087 12.652723 7.015645 7.900100 46 H 4.904740 7.477759 10.168590 4.045332 6.161269 47 H 6.771440 10.836564 14.517394 8.493552 9.611153 48 H 7.113938 9.933197 12.431485 6.284732 8.260919 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608568 10.732302 12.732951 0.000000 10 C 3.230978 2.969157 4.488047 10.390815 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587276 2.425707 3.605244 10.452174 1.545800 13 C 4.669463 3.409326 4.386218 11.829861 1.533406 14 C 3.018709 5.376504 7.009927 10.085428 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296009 4.660026 12.929094 2.574573 17 C 5.495424 3.688845 4.700518 12.221410 2.546873 18 C 1.376535 5.988156 7.756277 6.861725 4.435828 19 C 6.849034 5.215011 5.202815 14.224125 3.864199 20 C 6.830135 4.713757 5.236722 13.573299 3.841973 21 C 6.059414 2.196954 1.323584 12.314934 3.594866 22 C 2.313965 6.459859 7.932408 7.769708 4.804973 23 C 7.391195 5.364036 5.450372 14.493995 4.329291 24 C 2.453225 6.715042 8.616115 5.392294 5.549639 25 C 6.403240 1.322767 1.352568 11.778993 4.116809 26 C 3.743573 7.843601 9.629118 4.830630 6.819560 27 C 2.828296 6.593016 8.676334 4.831228 5.636787 28 C 4.877500 8.717821 10.571928 3.509220 7.924419 29 C 4.213395 7.606947 9.708309 3.509466 6.928200 30 C 5.069973 8.615943 10.612589 2.590977 7.976355 31 C 6.464264 9.754307 11.758150 1.162663 9.295598 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973353 2.730971 4.162088 9.480835 2.159808 34 H 4.067912 3.300848 3.916562 11.132222 2.193589 35 H 2.788836 5.287388 7.161663 9.302567 2.828824 36 H 4.057099 5.499156 6.959189 11.051057 2.764484 37 H 3.250454 6.381108 7.969305 10.119606 3.498866 38 H 3.788914 1.921113 4.050897 9.739339 1.932030 39 H 5.268638 3.537997 4.939613 11.520415 2.709143 40 H 7.581022 6.051585 5.757983 15.063250 4.726869 41 H 7.571759 5.289483 5.822743 13.982251 4.712028 42 H 6.410506 3.226026 2.152651 12.919207 4.004112 43 H 3.358015 7.318724 8.674579 7.741256 5.824137 44 H 7.105974 2.102384 2.149524 11.944732 4.950609 45 H 4.108460 8.207477 9.828089 5.631447 7.095205 46 H 2.446426 5.910050 8.071839 5.650440 4.878545 47 H 5.844301 9.637748 11.410731 3.492092 8.893822 48 H 4.842047 7.791488 9.956083 3.492745 7.269657 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449980 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111029 5.431395 22 C 3.910863 4.571903 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174590 6.526042 24 C 4.938462 5.579234 7.045051 5.325977 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680396 8.326423 6.619289 4.728364 27 C 5.218689 5.878931 7.078318 5.346731 4.120639 28 C 7.360436 7.819840 9.434185 7.689399 5.975594 29 C 6.581060 7.144671 8.348174 6.620506 5.505771 30 C 7.542275 8.027885 9.448892 7.694523 6.305336 31 C 8.916431 9.353249 10.749413 8.998845 7.715493 32 H 1.094339 2.812402 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762756 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615872 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821943 8.582124 6.943246 4.859594 46 H 4.565197 5.319205 6.248900 4.562727 3.713251 47 H 8.300201 8.702542 10.410470 8.673898 6.872184 48 H 7.043917 7.602992 8.609010 6.935616 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826510 4.501793 4.967783 22 C 6.654403 7.289132 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797223 1.469654 9.267083 9.165124 25 C 4.877421 4.314684 7.252682 5.542759 5.040442 26 C 9.117274 9.143838 2.509713 10.483646 10.510478 27 C 8.133883 7.595249 2.481094 9.431006 8.962486 28 C 10.316539 10.141570 3.778457 11.674537 11.520302 29 C 9.454928 8.764045 3.760549 10.735081 10.120866 30 C 10.473377 9.976696 4.270777 11.794213 11.348875 31 C 11.819974 11.195625 5.699072 13.126106 12.557728 32 H 2.736680 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487368 3.628896 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988456 36 H 3.346989 3.002521 5.342228 4.128557 3.842475 37 H 4.527346 4.630582 4.294437 5.488990 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781615 7.099773 4.361679 5.342918 43 H 7.572969 8.328512 2.219775 8.915372 9.581942 44 H 5.763278 4.862501 7.957090 6.323617 5.493068 45 H 9.229247 9.525598 2.744174 10.600409 10.868394 46 H 7.384654 6.650087 2.668756 8.634113 8.002312 47 H 11.240554 11.164882 4.653918 12.608463 12.543402 48 H 9.804370 8.857227 4.628126 11.028213 10.178718 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829463 2.537077 9.800742 0.000000 25 C 2.089262 7.654312 5.589872 7.957172 0.000000 26 C 8.832761 3.023224 11.093418 1.402930 9.031009 27 C 8.047390 3.775618 9.772210 1.402359 7.829124 28 C 9.883701 4.406631 12.200186 2.424391 9.869762 29 C 9.185812 4.956929 11.006875 2.425270 8.778245 30 C 10.048588 5.215271 12.166163 2.801318 9.758611 31 C 11.280654 6.619936 13.437489 4.229632 10.842380 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814179 6.125396 4.662884 3.870505 34 H 2.644239 4.596453 5.107483 6.057200 4.134350 35 H 6.395064 4.866624 5.723292 4.890089 6.515650 36 H 6.130174 5.780578 4.312120 6.390238 6.560754 37 H 6.992284 4.638623 5.929273 5.349257 7.579683 38 H 3.676278 5.656408 5.115815 5.627093 3.138941 39 H 4.673786 7.271879 3.372226 7.419980 4.258826 40 H 5.013293 8.508956 2.162165 9.982551 6.291770 41 H 5.752781 9.428329 2.144642 9.837121 5.505498 42 H 1.081205 6.933260 5.137602 8.217392 3.149046 43 H 7.602570 1.080620 9.816388 2.947119 8.460707 44 H 3.135031 8.473574 6.176471 8.521365 1.081467 45 H 8.944269 2.725135 11.329609 2.165027 9.367659 46 H 7.483573 4.041561 8.876605 2.146432 7.166164 47 H 10.711967 5.065678 13.185172 3.407463 10.756186 48 H 9.546110 5.899337 11.167656 3.408630 8.920570 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702562 5.025454 6.817157 6.259802 7.062599 34 H 7.053615 6.555573 8.283031 7.862056 8.645616 35 H 6.244836 4.653615 7.180617 5.842781 7.012826 36 H 7.699459 6.337516 8.754501 7.578659 8.706207 37 H 6.537408 5.502620 7.626087 6.756051 7.725654 38 H 6.922971 5.327178 7.787106 6.403087 7.564538 39 H 8.795960 7.039759 9.685866 8.116182 9.387708 40 H 11.140769 10.253876 12.380374 11.585396 12.589257 41 H 11.208760 9.502725 12.145383 10.583313 11.865247 42 H 9.154034 8.592032 10.284706 9.786193 10.577740 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592869 8.246437 10.320233 9.076155 10.086531 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382918 3.255848 0.000000 34 H 10.009839 2.600637 1.779359 0.000000 35 H 8.253061 3.058782 4.262313 4.741962 0.000000 36 H 9.983789 2.497216 4.715089 4.522286 1.776201 37 H 9.031908 2.474114 4.856189 4.871233 1.774238 38 H 8.735370 4.031689 2.595585 3.460929 3.485532 39 H 10.537995 4.316353 4.524812 4.583188 3.536932 40 H 13.947817 4.492464 6.144168 4.647941 6.436518 41 H 13.011059 5.802911 6.595920 6.117683 5.550422 42 H 11.855663 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653868 5.377224 5.923069 44 H 11.074514 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856602 7.034446 6.728143 46 H 4.595268 5.568566 4.592402 6.086661 3.763699 47 H 2.674670 8.952495 7.678824 9.101143 8.210644 48 H 2.674656 8.044177 6.784522 8.412409 6.042091 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162296 4.703720 2.407471 0.000000 40 H 4.931359 6.133360 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344429 4.653012 43 H 6.815866 5.598938 6.651001 8.332532 9.348819 44 H 7.244218 8.325857 3.662486 4.640541 7.107502 45 H 8.026968 6.782051 7.417674 9.289813 11.168912 46 H 5.484473 4.851483 4.468823 6.039697 9.508456 47 H 9.750036 8.557654 8.798335 10.735792 13.276499 48 H 7.809856 7.144089 6.524215 8.104411 11.935768 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473565 7.597253 0.000000 44 H 5.767379 4.166331 9.282265 0.000000 45 H 11.639415 9.143747 2.246336 10.010920 0.000000 46 H 8.494643 8.087899 4.795981 7.560263 4.296988 47 H 13.190845 11.066342 4.697614 11.212152 2.451832 48 H 10.536134 10.232555 6.345081 9.104601 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968597905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2394 718. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000448 -0.000002887 -0.000001917 2 9 0.000000299 -0.000002228 -0.000000735 3 9 -0.000000138 0.000001154 -0.000000197 4 8 -0.000000206 0.000001362 0.000000588 5 7 0.000000015 -0.000000973 0.000002590 6 7 0.000000086 -0.000000200 -0.000001251 7 7 -0.000000280 0.000000257 0.000003600 8 7 -0.000000215 -0.000001042 0.000004802 9 7 -0.000000328 0.000002451 -0.000000013 10 6 -0.000000025 0.000000067 0.000000050 11 6 0.000000157 -0.000000398 -0.000001528 12 6 0.000000063 -0.000001240 0.000001215 13 6 -0.000000050 0.000000305 0.000000010 14 6 0.000000030 0.000001003 -0.000002639 15 6 0.000000204 -0.000000970 -0.000001562 16 6 0.000000159 -0.000000803 -0.000000368 17 6 -0.000000225 0.000001768 0.000000329 18 6 0.000000217 -0.000001044 -0.000001380 19 6 0.000000104 -0.000000572 -0.000000437 20 6 -0.000000245 0.000002079 0.000000250 21 6 0.000000048 -0.000001911 0.000003566 22 6 0.000000411 -0.000002535 -0.000001711 23 6 -0.000000105 0.000000893 -0.000000142 24 6 0.000000103 -0.000000312 -0.000001063 25 6 -0.000000228 0.000000108 0.000004723 26 6 0.000000171 -0.000001137 -0.000001179 27 6 -0.000000126 0.000001230 -0.000000649 28 6 0.000000094 -0.000000454 -0.000000801 29 6 -0.000000301 0.000001960 -0.000000494 30 6 -0.000000179 0.000001100 -0.000000495 31 6 -0.000000011 0.000001935 -0.000000340 32 1 0.000000271 -0.000001278 -0.000001988 33 1 0.000000081 -0.000001409 0.000001336 34 1 0.000000235 -0.000002380 0.000000811 35 1 -0.000000096 0.000001921 -0.000002256 36 1 -0.000000011 0.000001431 -0.000002688 37 1 0.000000141 0.000000675 -0.000003800 38 1 -0.000000256 0.000001380 0.000001679 39 1 -0.000000360 0.000002672 0.000000614 40 1 0.000000214 -0.000001485 -0.000000756 41 1 -0.000000411 0.000003197 0.000000507 42 1 0.000000140 -0.000002914 0.000003172 43 1 0.000000518 -0.000003459 -0.000001839 44 1 -0.000000454 0.000001034 0.000005627 45 1 0.000000363 -0.000002334 -0.000001485 46 1 -0.000000176 0.000001880 -0.000000621 47 1 0.000000207 -0.000001067 -0.000000995 48 1 -0.000000354 0.000003169 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000024 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 107 DE= -2.36D-11 DEPred=-1.03D-12 R= 2.30D+01 Trust test= 2.30D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00044 0.00185 0.00281 0.00310 0.00480 Eigenvalues --- 0.00565 0.00999 0.01245 0.01497 0.01540 Eigenvalues --- 0.01814 0.01936 0.01966 0.02064 0.02089 Eigenvalues --- 0.02121 0.02139 0.02164 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02223 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02373 0.02473 Eigenvalues --- 0.02520 0.02866 0.03001 0.03921 0.04666 Eigenvalues --- 0.04888 0.04958 0.05552 0.05612 0.05669 Eigenvalues --- 0.05729 0.05877 0.06467 0.06848 0.07175 Eigenvalues --- 0.07488 0.08233 0.09165 0.09435 0.12396 Eigenvalues --- 0.13704 0.14660 0.15148 0.15470 0.15968 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16045 Eigenvalues --- 0.16075 0.16116 0.16248 0.16882 0.17070 Eigenvalues --- 0.17836 0.18684 0.20450 0.21498 0.21961 Eigenvalues --- 0.22644 0.22824 0.23324 0.23865 0.24094 Eigenvalues --- 0.24269 0.24491 0.24911 0.24965 0.25012 Eigenvalues --- 0.25194 0.25856 0.26117 0.26703 0.27373 Eigenvalues --- 0.28647 0.29358 0.30581 0.30916 0.31487 Eigenvalues --- 0.31992 0.32937 0.33933 0.34456 0.34503 Eigenvalues --- 0.34549 0.34606 0.34806 0.35236 0.35415 Eigenvalues --- 0.35427 0.35447 0.35527 0.35573 0.35592 Eigenvalues --- 0.35664 0.35880 0.35998 0.36145 0.36543 Eigenvalues --- 0.36969 0.41366 0.42018 0.42602 0.43006 Eigenvalues --- 0.43128 0.44013 0.45435 0.45905 0.46395 Eigenvalues --- 0.46575 0.47195 0.47441 0.47679 0.47959 Eigenvalues --- 0.48893 0.49525 0.49997 0.50468 0.52207 Eigenvalues --- 0.53197 0.54312 0.56609 0.57355 0.61372 Eigenvalues --- 0.63374 0.66175 1.26898 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.29655135D-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= 4.37912245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 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0.00000 0.00000 -3.14113 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-4.353000D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701355 2.561204 2 9 0 -3.564272 -1.136307 1.728140 3 9 0 -6.998718 -1.092938 -1.443953 4 8 0 -0.864808 0.296763 -1.249722 5 7 0 -2.135902 2.031929 0.742686 6 7 0 1.551024 -1.019907 0.226961 7 7 0 -1.833862 2.740149 -0.365690 8 7 0 -3.515706 3.729787 0.759752 9 7 0 8.659674 0.910906 -1.678125 10 6 0 -1.554962 -0.206873 -0.135082 11 6 0 -0.884062 -1.560066 0.255053 12 6 0 -1.434266 0.798762 1.032663 13 6 0 -3.029953 -0.450571 -0.476177 14 6 0 -0.801536 -2.504382 -0.945370 15 6 0 0.479745 -1.381690 0.865184 16 6 0 -3.962327 -0.899078 0.459792 17 6 0 -3.507824 -0.232048 -1.769787 18 6 0 2.650984 -0.965543 1.052783 19 6 0 -5.296977 -1.122482 0.166601 20 6 0 -4.838913 -0.442354 -2.115227 21 6 0 -3.140160 2.632423 1.397428 22 6 0 2.402172 -1.304258 2.359829 23 6 0 -5.712407 -0.884562 -1.134654 24 6 0 3.947840 -0.566668 0.488031 25 6 0 -2.691185 3.746062 -0.312321 26 6 0 5.110775 -0.517919 1.271240 27 6 0 4.033811 -0.223791 -0.869045 28 6 0 6.322888 -0.138966 0.720172 29 6 0 5.241065 0.156681 -1.431936 30 6 0 6.395033 0.201295 -0.638406 31 6 0 7.643430 0.592498 -1.211596 32 1 0 -1.525317 -2.012124 1.017952 33 1 0 -0.377120 1.029844 1.187033 34 1 0 -1.850482 0.392200 1.954323 35 1 0 -0.146614 -2.086709 -1.711474 36 1 0 -1.792525 -2.664958 -1.377563 37 1 0 -0.401283 -3.472325 -0.632989 38 1 0 -1.066615 1.250621 -1.305538 39 1 0 -2.801691 0.105748 -2.519907 40 1 0 -5.984013 -1.469558 0.929073 41 1 0 -5.197449 -0.269597 -3.123655 42 1 0 -3.552846 2.246291 2.319164 43 1 0 3.084788 -1.344021 3.196605 44 1 0 -2.712583 4.514156 -1.073336 45 1 0 5.075974 -0.779060 2.323663 46 1 0 3.135651 -0.260157 -1.475020 47 1 0 7.215969 -0.105136 1.334861 48 1 0 5.296520 0.420105 -2.482845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744363 4.675411 0.000000 4 O 4.596225 4.267137 6.292364 0.000000 5 N 5.057321 3.612351 6.180062 2.931923 0.000000 6 N 2.560017 5.332292 8.711795 3.122573 4.813844 7 N 5.913821 4.733429 6.521575 2.773213 1.349556 8 N 7.137519 4.961754 6.344002 4.780262 2.187893 9 N 9.346056 12.853738 15.787826 9.553872 11.120318 10 C 3.849572 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087569 6.363477 2.390091 3.835012 12 C 3.655243 2.960592 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917926 4.080686 6.375407 2.818341 5.020775 15 C 1.747011 4.142340 7.832170 3.016266 4.302256 16 C 5.222219 1.350345 3.589080 3.734581 3.465062 17 C 6.249064 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254173 9.968283 4.388137 5.656437 19 C 6.530146 2.332566 2.343219 4.864602 4.502731 20 C 7.395750 4.108254 2.353428 4.133873 4.647151 21 C 5.939215 3.806910 6.069615 4.199993 1.340827 22 C 1.710502 6.002140 10.143477 5.124967 5.859983 23 C 7.489820 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635063 11.128192 5.189112 6.620383 25 C 7.055325 5.363142 6.576576 4.013980 2.087973 26 C 4.698443 8.709053 12.423475 6.536555 7.700352 27 C 4.972832 8.081393 11.081634 4.940886 6.763970 28 C 6.072931 9.988325 13.529918 7.465475 8.732950 29 C 6.289789 9.444144 12.303413 6.110197 7.916133 30 C 6.761423 10.323637 13.480226 7.286159 8.833770 31 C 8.185746 11.715093 14.740664 8.513462 10.076037 32 H 2.767337 2.329970 6.071572 3.302965 4.099140 33 H 3.258776 3.891394 7.434638 2.590951 2.072422 34 H 3.393681 2.307502 6.344938 3.353590 2.058699 35 H 4.382844 4.941113 6.928959 2.531789 5.190698 36 H 4.786446 3.888606 5.438759 3.106251 5.164699 37 H 3.829636 4.586547 7.060119 3.847239 5.932807 38 H 5.193096 4.597708 6.379755 0.976568 2.439065 39 H 6.457733 4.491118 4.495504 2.324086 3.846813 40 H 6.933472 2.569963 2.608202 5.837234 5.206065 41 H 8.351480 5.192145 2.596894 4.754383 5.442305 42 H 5.844863 3.433861 6.097993 4.874747 2.130485 43 H 2.445343 6.812454 11.102923 6.169385 6.683888 44 H 7.989764 6.364069 7.067376 4.607797 3.129209 45 H 4.428954 8.668110 12.652732 7.015652 7.900145 46 H 4.904740 7.477757 10.168575 4.045317 6.161262 47 H 6.771441 10.836586 14.517399 8.493560 9.611202 48 H 7.113938 9.933199 12.431470 6.284725 8.260927 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965287 2.252688 0.000000 9 N 7.608568 10.732330 12.732997 0.000000 10 C 3.230983 2.969159 4.488044 10.390823 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587293 2.425706 3.605244 10.452204 1.545800 13 C 4.669465 3.409330 4.386214 11.829864 1.533406 14 C 3.018702 5.376507 7.009924 10.085416 2.550052 15 C 1.298405 4.884402 6.488601 8.867675 2.553578 16 C 5.519587 4.296016 4.660026 12.929100 2.574573 17 C 5.495423 3.688847 4.700508 12.221406 2.546873 18 C 1.376535 5.988160 7.756292 6.861725 4.435830 19 C 6.849036 5.215018 5.202814 14.224128 3.864198 20 C 6.830133 4.713760 5.236711 13.573291 3.841973 21 C 6.059432 2.196954 1.323584 12.314981 3.594863 22 C 2.313965 6.459850 7.932411 7.769708 4.804971 23 C 7.391194 5.364042 5.450367 14.493992 4.329291 24 C 2.453224 6.715054 8.616141 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779029 4.116809 26 C 3.743573 7.843630 9.629164 4.830630 6.819571 27 C 2.828296 6.593018 8.676345 4.831228 5.636787 28 C 4.877500 8.717854 10.571980 3.509220 7.924431 29 C 4.213395 7.606956 9.708327 3.509467 6.928202 30 C 5.069972 8.615966 10.612627 2.590977 7.976363 31 C 6.464264 9.754334 11.758194 1.162663 9.295607 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973375 2.730968 4.162089 9.480872 2.159808 34 H 4.067931 3.300848 3.916563 11.132255 2.193589 35 H 2.788830 5.287390 7.161660 9.302555 2.828823 36 H 4.057094 5.499162 6.959184 11.051046 2.764485 37 H 3.250442 6.381110 7.969303 10.119584 3.498866 38 H 3.788916 1.921114 4.050894 9.739349 1.932030 39 H 5.268635 3.537996 4.939600 11.520407 2.709143 40 H 7.581024 6.051594 5.757986 15.063255 4.726869 41 H 7.571755 5.289485 5.822730 13.982239 4.712028 42 H 6.410527 3.226026 2.152651 12.919258 4.004108 43 H 3.358015 7.318709 8.674578 7.741256 5.824133 44 H 7.105982 2.102384 2.149524 11.944765 4.950609 45 H 4.108460 8.207514 9.828148 5.631447 7.095220 46 H 2.446427 5.910034 8.071828 5.650440 4.878537 47 H 5.844301 9.637789 11.410795 3.492093 8.893836 48 H 4.842047 7.791488 9.956091 3.492745 7.269656 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066615 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813408 4.486564 17 C 3.570397 3.635373 1.396259 3.628658 4.915837 18 C 3.672381 4.449994 5.905588 4.275574 2.218705 19 C 4.435440 4.400203 2.450311 4.832713 5.824580 20 C 4.744297 4.800125 2.441083 4.681980 6.168738 21 C 4.896117 2.530898 3.609348 6.111025 5.431400 22 C 3.910863 4.571905 6.187059 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174582 6.526043 24 C 4.938461 5.579255 7.045053 5.325969 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680429 8.326431 6.619276 4.728363 27 C 5.218688 5.878943 7.078314 5.346728 4.120639 28 C 7.360435 7.819874 9.434193 7.689385 5.975594 29 C 6.581059 7.144687 8.348172 6.620500 5.505771 30 C 7.542274 8.027911 9.448895 7.694512 6.305336 31 C 8.916430 9.353278 10.749417 8.998833 7.715493 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124558 35 H 2.165274 4.185006 3.537874 1.091003 2.743819 36 H 2.170606 4.234961 2.692070 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718729 38 H 3.220051 2.409674 2.727011 3.781538 3.745974 39 H 3.762000 3.869222 2.130359 3.645897 4.943596 40 H 5.145094 5.084900 3.426300 5.607358 6.464671 41 H 5.629057 5.707707 3.426358 5.391033 7.026956 42 H 5.086385 2.870333 3.919236 6.387158 5.615879 43 H 4.944812 5.449404 7.188716 5.797060 3.496168 44 H 6.481071 4.457969 5.010573 7.275188 6.979243 45 H 6.356976 6.821981 8.582137 6.943230 4.859593 46 H 4.565196 5.319203 6.248890 4.562731 3.713251 47 H 8.300200 8.702581 10.410481 8.673882 6.872183 48 H 7.043916 7.603003 8.609004 6.935614 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814385 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745212 4.286213 6.826529 4.501789 4.967772 22 C 6.654409 7.289130 1.372955 8.007508 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917199 7.797220 1.469653 9.267087 9.165121 25 C 4.877426 4.314681 7.252690 5.542765 5.040440 26 C 9.117286 9.143841 2.509713 10.483656 10.510479 27 C 8.133882 7.595239 2.481094 9.431003 8.962476 28 C 10.316551 10.141571 3.778457 11.674546 11.520301 29 C 9.454929 8.764035 3.760549 10.735078 10.120854 30 C 10.473383 9.976693 4.270777 11.794216 11.348869 31 C 11.819980 11.195621 5.699072 13.126109 12.557722 32 H 2.736682 3.856227 4.305583 3.967579 4.822956 33 H 4.135617 4.487367 3.628913 5.466149 5.742812 34 H 2.891524 4.123768 4.787425 4.167558 5.117464 35 H 4.548024 3.839388 4.089583 5.566250 4.988446 36 H 3.346976 3.002523 5.342225 4.128542 3.842473 37 H 4.527339 4.630583 4.294429 5.488982 5.574075 38 H 4.015313 2.893672 4.928854 5.069002 4.213312 39 H 3.351918 1.084164 6.606319 3.866824 2.148128 40 H 2.152414 3.866107 8.650579 1.083440 3.410889 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676722 4.781601 7.099797 4.361668 5.342902 43 H 7.572975 8.328509 2.219775 8.915380 9.581941 44 H 5.763284 4.862501 7.957094 6.323625 5.493069 45 H 9.229263 9.525605 2.744173 10.600424 10.868399 46 H 7.384647 6.650071 2.668756 8.634104 8.002296 47 H 11.240569 11.164887 4.653918 12.608476 12.543405 48 H 9.804366 8.857214 4.628125 11.028206 10.178702 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039552 8.844996 0.000000 24 C 7.829492 2.537077 9.800742 0.000000 25 C 2.089262 7.654306 5.589875 7.957189 0.000000 26 C 8.832809 3.023224 11.093423 1.402930 9.031046 27 C 8.047404 3.775617 9.772202 1.402359 7.829127 28 C 9.883753 4.406632 12.200190 2.424391 9.869802 29 C 9.185833 4.956929 11.006867 2.425270 8.778256 30 C 10.048628 5.215271 12.166161 2.801318 9.758640 31 C 11.280697 6.619936 13.437486 4.229632 10.842414 32 H 4.931890 4.210330 4.841160 5.685562 6.023751 33 H 3.201081 3.814177 6.125396 4.662911 3.870504 34 H 2.644240 4.596462 5.107482 6.057225 4.134350 35 H 6.395061 4.866626 5.723280 4.890082 6.515650 36 H 6.130167 5.780579 4.312110 6.390231 6.560756 37 H 6.992281 4.638625 5.929268 5.349243 7.579683 38 H 3.676275 5.656395 5.115818 5.627094 3.138939 39 H 4.673774 7.271873 3.372226 7.419974 4.258819 40 H 5.013292 8.508965 2.162165 9.982556 6.291778 41 H 5.752768 9.428327 2.144642 9.837115 5.505495 42 H 1.081205 6.933274 5.137587 8.217426 3.149046 43 H 7.602574 1.080620 9.816392 2.947119 8.460696 44 H 3.135031 8.473564 6.176477 8.521378 1.081467 45 H 8.944327 2.725135 11.329619 2.165027 9.367705 46 H 7.483568 4.041561 8.876591 2.146432 7.166148 47 H 10.712029 5.065679 13.185179 3.407463 10.756238 48 H 9.546122 5.899337 11.167643 3.408631 8.920571 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702600 5.025472 6.817198 6.259825 7.062633 34 H 7.053652 6.555589 8.283070 7.862076 8.645646 35 H 6.244824 4.653612 7.180604 5.842776 7.012816 36 H 7.699447 6.337513 8.754488 7.578653 8.706197 37 H 6.537384 5.502614 7.626062 6.756042 7.725635 38 H 6.922981 5.327171 7.787118 6.403085 7.564545 39 H 8.795959 7.039746 9.685864 8.116169 9.387700 40 H 11.140781 10.253875 12.380385 11.585395 12.589262 41 H 11.208757 9.502711 12.145379 10.583298 11.865236 42 H 9.154089 8.592051 10.284764 9.786220 10.577785 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592901 8.246436 10.320269 9.076161 10.086556 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382954 3.255843 0.000000 34 H 10.009871 2.600633 1.779359 0.000000 35 H 8.253050 3.058782 4.262321 4.741963 0.000000 36 H 9.983778 2.497215 4.715092 4.522282 1.776201 37 H 9.031888 2.474115 4.856191 4.871233 1.774238 38 H 8.735378 4.031689 2.595584 3.460929 3.485535 39 H 10.537987 4.316359 4.524810 4.583185 3.536929 40 H 13.947822 4.492465 6.144168 4.647941 6.436504 41 H 13.011047 5.802918 6.595919 6.117681 5.550413 42 H 11.855712 4.892660 3.584230 2.543385 6.828129 43 H 6.630502 5.142564 4.653861 5.377231 5.923072 44 H 11.074545 6.955244 4.764881 5.186566 7.110755 45 H 4.579416 6.841227 5.856645 7.034490 6.728128 46 H 4.595268 5.568566 4.592406 6.086664 3.763704 47 H 2.674670 8.952493 7.678870 9.101187 8.210629 48 H 2.674656 8.044177 6.784539 8.412423 6.042089 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982950 4.816763 0.000000 39 H 3.162306 4.703725 2.407471 0.000000 40 H 4.931341 6.133350 6.047616 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394130 7.165900 4.506792 5.344415 4.653005 43 H 6.815869 5.598943 6.650985 8.332525 9.348829 44 H 7.244222 8.325858 3.662485 4.640536 7.107512 45 H 8.026953 6.782022 7.417688 9.289816 11.168929 46 H 5.484477 4.851490 4.468804 6.039678 9.508448 47 H 9.750021 8.557624 8.798351 10.735792 13.276515 48 H 7.809854 7.144085 6.524208 8.104395 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473563 7.597265 0.000000 44 H 5.767379 4.166331 9.282249 0.000000 45 H 11.639418 9.143813 2.246337 10.010962 0.000000 46 H 8.494624 8.087899 4.795980 7.560242 4.296988 47 H 13.190844 11.066411 4.697615 11.212200 2.451832 48 H 10.536114 10.232572 6.345081 9.104598 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965460956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3321 2993. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 3362 2944. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000448 -0.000002887 -0.000001963 2 9 0.000000300 -0.000002227 -0.000000684 3 9 -0.000000114 0.000001165 -0.000000181 4 8 -0.000000192 0.000001311 0.000000553 5 7 -0.000000113 -0.000000998 0.000002880 6 7 0.000000107 -0.000000152 -0.000001242 7 7 -0.000000155 0.000000284 0.000003286 8 7 -0.000000039 -0.000001262 0.000004913 9 7 -0.000000280 0.000002484 -0.000000030 10 6 0.000000036 -0.000000056 0.000000080 11 6 0.000000095 -0.000000319 -0.000001589 12 6 0.000000114 -0.000001363 0.000001208 13 6 -0.000000026 0.000000362 -0.000000023 14 6 0.000000040 0.000000997 -0.000002641 15 6 0.000000234 -0.000000989 -0.000001523 16 6 0.000000065 -0.000000831 -0.000000346 17 6 -0.000000221 0.000001758 0.000000314 18 6 0.000000167 -0.000001022 -0.000001348 19 6 0.000000086 -0.000000550 -0.000000483 20 6 -0.000000300 0.000002054 0.000000277 21 6 -0.000000085 -0.000001701 0.000003516 22 6 0.000000409 -0.000002603 -0.000001698 23 6 -0.000000076 0.000000906 -0.000000129 24 6 0.000000110 -0.000000318 -0.000001080 25 6 -0.000000395 0.000000216 0.000004797 26 6 0.000000204 -0.000001124 -0.000001204 27 6 -0.000000068 0.000001242 -0.000000743 28 6 0.000000100 -0.000000388 -0.000001016 29 6 -0.000000105 0.000001951 -0.000000333 30 6 -0.000000059 0.000001165 -0.000000580 31 6 -0.000000369 0.000001810 -0.000000178 32 1 0.000000262 -0.000001295 -0.000001971 33 1 0.000000104 -0.000001384 0.000001331 34 1 0.000000228 -0.000002376 0.000000815 35 1 -0.000000097 0.000001929 -0.000002247 36 1 -0.000000018 0.000001430 -0.000002693 37 1 0.000000143 0.000000677 -0.000003798 38 1 -0.000000274 0.000001427 0.000001675 39 1 -0.000000338 0.000002658 0.000000597 40 1 0.000000228 -0.000001471 -0.000000762 41 1 -0.000000404 0.000003197 0.000000506 42 1 0.000000198 -0.000002877 0.000003100 43 1 0.000000515 -0.000003467 -0.000001844 44 1 -0.000000441 0.000001010 0.000005619 45 1 0.000000381 -0.000002330 -0.000001439 46 1 -0.000000200 0.000001857 -0.000000601 47 1 0.000000169 -0.000001059 -0.000000989 48 1 -0.000000375 0.000003161 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000032 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 108 DE= -4.55D-13 DEPred=-4.35D-12 R= 1.04D-01 Trust test= 1.04D-01 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00043 0.00187 0.00283 0.00312 0.00485 Eigenvalues --- 0.00567 0.01000 0.01245 0.01499 0.01543 Eigenvalues --- 0.01815 0.01935 0.01968 0.02064 0.02089 Eigenvalues --- 0.02122 0.02139 0.02164 0.02175 0.02189 Eigenvalues --- 0.02211 0.02215 0.02223 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02375 0.02472 Eigenvalues --- 0.02520 0.02876 0.02992 0.03923 0.04650 Eigenvalues --- 0.04893 0.04962 0.05550 0.05612 0.05668 Eigenvalues --- 0.05707 0.05878 0.06486 0.06846 0.07169 Eigenvalues --- 0.07482 0.08244 0.09150 0.09431 0.12392 Eigenvalues --- 0.13712 0.14648 0.15125 0.15472 0.15966 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16045 Eigenvalues --- 0.16070 0.16116 0.16251 0.16877 0.17084 Eigenvalues --- 0.17858 0.18678 0.20444 0.21489 0.21960 Eigenvalues --- 0.22645 0.22825 0.23323 0.23882 0.24075 Eigenvalues --- 0.24265 0.24490 0.24914 0.24968 0.25009 Eigenvalues --- 0.25198 0.25874 0.26116 0.26707 0.27380 Eigenvalues --- 0.28634 0.29354 0.30565 0.30879 0.31518 Eigenvalues --- 0.31970 0.32930 0.33934 0.34456 0.34503 Eigenvalues --- 0.34549 0.34596 0.34806 0.35243 0.35415 Eigenvalues --- 0.35424 0.35443 0.35523 0.35575 0.35593 Eigenvalues --- 0.35666 0.35881 0.36000 0.36136 0.36536 Eigenvalues --- 0.36982 0.41327 0.41994 0.42572 0.43005 Eigenvalues --- 0.43100 0.43993 0.45429 0.45913 0.46375 Eigenvalues --- 0.46573 0.47199 0.47440 0.47679 0.47957 Eigenvalues --- 0.48891 0.49489 0.49999 0.50438 0.52307 Eigenvalues --- 0.53194 0.54332 0.56599 0.57321 0.61378 Eigenvalues --- 0.63388 0.66104 1.26876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.48741064D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.32693383D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10890 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 -0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 0.00001 0.00001 3.14072 D5 -2.81054 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 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3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00001 0.00001 -0.92398 D31 1.24451 0.00000 0.00000 0.00001 0.00001 1.24452 D32 -2.99044 0.00000 0.00000 0.00001 0.00001 -2.99043 D33 -2.99452 0.00000 0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 0.00000 0.00001 0.00001 -0.82601 D35 1.22222 0.00000 0.00000 0.00001 0.00001 1.22223 D36 1.17262 0.00000 0.00000 0.00001 0.00001 1.17263 D37 -2.94207 0.00000 0.00000 0.00001 0.00001 -2.94206 D38 -0.89383 0.00000 0.00000 0.00001 0.00001 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12694 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 0.00000 0.00000 0.00001 0.00001 1.91789 D64 -1.25102 0.00000 0.00000 0.00001 0.00001 -1.25100 D65 -2.18515 0.00000 0.00000 0.00001 0.00001 -2.18514 D66 0.92914 0.00000 0.00000 0.00001 0.00001 0.92915 D67 -0.12003 0.00000 0.00000 0.00001 0.00001 -0.12001 D68 2.99426 0.00000 0.00000 0.00001 0.00001 2.99428 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 -0.00001 -0.00001 3.13857 D87 -3.14017 -0.00000 0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11890 -0.00000 0.00000 -0.00006 -0.00006 -3.11896 D90 0.02294 -0.00000 0.00000 -0.00006 -0.00006 0.02288 D91 0.02154 -0.00000 0.00000 -0.00006 -0.00006 0.02148 D92 -3.11981 -0.00000 0.00000 -0.00006 -0.00006 -3.11987 D93 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14140 -0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00001 0.00001 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-8.387954D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701400 2.561183 2 9 0 -3.564264 -1.136298 1.728145 3 9 0 -6.998731 -1.092915 -1.443924 4 8 0 -0.864813 0.296754 -1.249739 5 7 0 -2.135884 2.031925 0.742683 6 7 0 1.551020 -1.019912 0.226952 7 7 0 -1.833856 2.740141 -0.365699 8 7 0 -3.515676 3.729793 0.759768 9 7 0 8.659670 0.910943 -1.678098 10 6 0 -1.554962 -0.206879 -0.135093 11 6 0 -0.884066 -1.560076 0.255036 12 6 0 -1.434251 0.798754 1.032652 13 6 0 -3.029956 -0.450570 -0.476177 14 6 0 -0.801543 -2.504387 -0.945391 15 6 0 0.479742 -1.381708 0.865169 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507835 -0.232048 -1.769784 18 6 0 2.650980 -0.965557 1.052776 19 6 0 -5.296980 -1.122466 0.166617 20 6 0 -4.838928 -0.442347 -2.115215 21 6 0 -3.140128 2.632426 1.397440 22 6 0 2.402168 -1.304295 2.359816 23 6 0 -5.712417 -0.884547 -1.134635 24 6 0 3.947835 -0.566670 0.488031 25 6 0 -2.691171 3.746061 -0.312318 26 6 0 5.110756 -0.517865 1.271258 27 6 0 4.033820 -0.223837 -0.869055 28 6 0 6.322870 -0.138902 0.720196 29 6 0 5.241075 0.156644 -1.431939 30 6 0 6.395029 0.201312 -0.638392 31 6 0 7.643426 0.592526 -1.211574 32 1 0 -1.525323 -2.012135 1.017933 33 1 0 -0.377102 1.029831 1.187012 34 1 0 -1.850460 0.392193 1.954315 35 1 0 -0.146618 -2.086715 -1.711492 36 1 0 -1.792532 -2.664956 -1.377586 37 1 0 -0.401296 -3.472334 -0.633013 38 1 0 -1.066619 1.250612 -1.305554 39 1 0 -2.801705 0.105742 -2.519911 40 1 0 -5.984012 -1.469536 0.929095 41 1 0 -5.197469 -0.269590 -3.123641 42 1 0 -3.552803 2.246298 2.319182 43 1 0 3.084784 -1.344075 3.196590 44 1 0 -2.712576 4.514154 -1.073334 45 1 0 5.075944 -0.778964 2.323691 46 1 0 3.135671 -0.260244 -1.475044 47 1 0 7.215939 -0.105029 1.334900 48 1 0 5.296540 0.420033 -2.482857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596238 4.267137 6.292363 0.000000 5 N 5.057333 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711797 3.122576 4.813829 7 N 5.913839 4.733421 6.521566 2.773213 1.349556 8 N 7.137528 4.961749 6.344008 4.780266 2.187893 9 N 9.346055 12.853724 15.787837 9.553873 11.120286 10 C 3.849578 2.893574 5.668573 1.404417 2.473905 11 C 2.830285 3.087571 6.363477 2.390092 3.835012 12 C 3.655253 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080697 6.375416 2.818337 5.020775 15 C 1.747011 4.142334 7.832169 3.016272 4.302254 16 C 5.222212 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649701 18 C 2.535368 6.254161 9.968282 4.388144 5.656423 19 C 6.530137 2.332566 2.343219 4.864602 4.502729 20 C 7.395746 4.108254 2.353428 4.133873 4.647155 21 C 5.939221 3.806907 6.069624 4.199997 1.340827 22 C 1.710502 6.002127 10.143472 5.124979 5.859982 23 C 7.489813 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128194 5.189117 6.620361 25 C 7.055340 5.363134 6.576571 4.013982 2.087973 26 C 4.698442 8.709028 12.423469 6.536548 7.700299 27 C 4.972833 8.081393 11.081650 4.940905 6.763978 28 C 6.072931 9.988301 13.529915 7.465469 8.732897 29 C 6.289789 9.444142 12.303430 6.110212 7.916134 30 C 6.761423 10.323624 13.480234 7.286162 8.833741 31 C 8.185746 11.715080 14.740674 8.513464 10.076005 32 H 2.767334 2.329972 6.071565 3.302964 4.099142 33 H 3.258795 3.891393 7.434638 2.590949 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058699 35 H 4.382839 4.941123 6.928975 2.531787 5.190698 36 H 4.786441 3.888624 5.438770 3.106242 5.164700 37 H 3.829625 4.586555 7.060125 3.847237 5.932807 38 H 5.193113 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324086 3.846819 40 H 6.933460 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442309 42 H 5.844862 3.433863 6.098011 4.874752 2.130485 43 H 2.445342 6.812440 11.102916 6.169399 6.683892 44 H 7.989782 6.364060 7.067368 4.607798 3.129209 45 H 4.428954 8.668076 12.652718 7.015637 7.900072 46 H 4.904741 7.477768 10.168600 4.045354 6.161302 47 H 6.771440 10.836555 14.517391 8.493547 9.611133 48 H 7.113939 9.933204 12.431496 6.284748 8.260946 6 7 8 9 10 6 N 0.000000 7 N 5.093783 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608568 10.732308 12.732955 0.000000 10 C 3.230979 2.969157 4.488047 10.390817 0.000000 11 C 2.494436 4.447390 5.929826 10.046185 1.559950 12 C 3.587275 2.425707 3.605244 10.452176 1.545800 13 C 4.669464 3.409325 4.386218 11.829864 1.533406 14 C 3.018710 5.376504 7.009927 10.085429 2.550052 15 C 1.298405 4.884405 6.488599 8.867676 2.553579 16 C 5.519584 4.296008 4.660026 12.929096 2.574573 17 C 5.495426 3.688844 4.700519 12.221416 2.546873 18 C 1.376536 5.988157 7.756276 6.861725 4.435828 19 C 6.849034 5.215010 5.202815 14.224127 3.864198 20 C 6.830136 4.713756 5.236723 13.573304 3.841973 21 C 6.059414 2.196954 1.323584 12.314937 3.594867 22 C 2.313965 6.459860 7.932406 7.769708 4.804973 23 C 7.391196 5.364035 5.450373 14.494000 4.329291 24 C 2.453225 6.715043 8.616115 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.779000 4.116809 26 C 3.743574 7.843588 9.629099 4.830630 6.819555 27 C 2.828297 6.593038 8.676355 4.831227 5.636796 28 C 4.877501 8.717811 10.571913 3.509220 7.924416 29 C 4.213396 7.606968 9.708329 3.509466 6.928208 30 C 5.069973 8.615948 10.612591 2.590977 7.976357 31 C 6.464265 9.754313 11.758154 1.162663 9.295601 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973352 2.730971 4.162088 9.480835 2.159808 34 H 4.067910 3.300848 3.916562 11.132221 2.193589 35 H 2.788836 5.287388 7.161665 9.302568 2.828824 36 H 4.057099 5.499155 6.959190 11.051058 2.764484 37 H 3.250454 6.381108 7.969306 10.119606 3.498866 38 H 3.788917 1.921113 4.050898 9.739346 1.932030 39 H 5.268641 3.537997 4.939614 11.520422 2.709143 40 H 7.581021 6.051584 5.757983 15.063252 4.726869 41 H 7.571761 5.289482 5.822744 13.982258 4.712028 42 H 6.410504 3.226026 2.152651 12.919207 4.004113 43 H 3.358015 7.318726 8.674578 7.741256 5.824137 44 H 7.105975 2.102384 2.149524 11.944741 4.950608 45 H 4.108461 8.207451 9.828055 5.631446 7.095196 46 H 2.446427 5.910090 8.071877 5.650440 4.878560 47 H 5.844302 9.637729 11.410705 3.492092 8.893815 48 H 4.842048 7.791522 9.956118 3.492745 7.269669 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486561 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449978 5.905586 4.275579 2.218705 19 C 4.435440 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571902 6.187057 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174590 6.526042 24 C 4.938462 5.579233 7.045052 5.325978 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680384 8.326419 6.619296 4.728364 27 C 5.218689 5.878944 7.078326 5.346725 4.120640 28 C 7.360436 7.819830 9.434182 7.689405 5.975594 29 C 6.581060 7.144682 8.348182 6.620501 5.505772 30 C 7.542275 8.027885 9.448895 7.694524 6.305337 31 C 8.916432 9.353250 10.749416 8.998846 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761997 3.869225 2.130359 3.645893 4.943599 40 H 5.145095 5.084899 3.426300 5.607371 6.464667 41 H 5.629055 5.707709 3.426358 5.391035 7.026958 42 H 5.086388 2.870332 3.919247 6.387165 5.615870 43 H 4.944812 5.449405 7.188715 5.797057 3.496167 44 H 6.481071 4.457969 5.010569 7.275186 6.979246 45 H 6.356979 6.821921 8.582116 6.943258 4.859594 46 H 4.565197 5.319229 6.248914 4.562715 3.713252 47 H 8.300201 8.702526 10.410465 8.673907 6.872184 48 H 7.043918 7.603011 8.609022 6.935608 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640170 6.814388 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745216 4.286225 6.826508 4.501794 4.967785 22 C 6.654401 7.289132 1.372955 8.007500 8.555835 23 C 2.367541 2.385236 8.645099 1.386525 1.385663 24 C 7.917192 7.797225 1.469654 9.267083 9.165127 25 C 4.877420 4.314684 7.252682 5.542758 5.040441 26 C 9.117269 9.143836 2.509713 10.483641 10.510476 27 C 8.133888 7.595258 2.481095 9.431012 8.962495 28 C 10.316535 10.141569 3.778458 11.674534 11.520302 29 C 9.454934 8.764054 3.760550 10.735087 10.120874 30 C 10.473378 9.976701 4.270777 11.794214 11.348880 31 C 11.819975 11.195630 5.699072 13.126108 12.557734 32 H 2.736679 3.856220 4.305583 3.967574 4.822948 33 H 4.135617 4.487368 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167559 5.117467 35 H 4.548036 3.839397 4.089587 5.566264 4.988458 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527346 4.630582 4.294439 5.488989 5.574076 38 H 4.015310 2.893670 4.928861 5.068998 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676731 4.781618 7.099769 4.361681 5.342921 43 H 7.572966 8.328512 2.219776 8.915369 9.581941 44 H 5.763276 4.862500 7.957092 6.323615 5.493067 45 H 9.229238 9.525593 2.744174 10.600401 10.868388 46 H 7.384665 6.650101 2.668757 8.634123 8.002325 47 H 11.240548 11.164879 4.653918 12.608458 12.543400 48 H 9.804379 8.857240 4.628126 11.028222 10.178731 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039561 8.844991 0.000000 24 C 7.829462 2.537077 9.800744 0.000000 25 C 2.089262 7.654312 5.589871 7.957174 0.000000 26 C 8.832743 3.023224 11.093415 1.402930 9.030993 27 C 8.047408 3.775618 9.772217 1.402359 7.829147 28 C 9.883686 4.406631 12.200185 2.424391 9.869749 29 C 9.185828 4.956929 11.006882 2.425270 8.778268 30 C 10.048589 5.215271 12.166166 2.801318 9.758616 31 C 11.280655 6.619936 13.437493 4.229632 10.842386 32 H 4.931893 4.210329 4.841153 5.685563 6.023751 33 H 3.201078 3.814178 6.125396 4.662883 3.870505 34 H 2.644239 4.596449 5.107484 6.057197 4.134350 35 H 6.395065 4.866625 5.723294 4.890090 6.515651 36 H 6.130175 5.780578 4.312121 6.390239 6.560754 37 H 6.992284 4.638624 5.929273 5.349259 7.579683 38 H 3.676279 5.656410 5.115815 5.627097 3.138941 39 H 4.673788 7.271880 3.372226 7.419983 4.258826 40 H 5.013294 8.508953 2.162165 9.982550 6.291769 41 H 5.752783 9.428329 2.144642 9.837125 5.505498 42 H 1.081205 6.933256 5.137605 8.217389 3.149046 43 H 7.602568 1.080620 9.816386 2.947119 8.460708 44 H 3.135031 8.473575 6.176469 8.521368 1.081467 45 H 8.944236 2.725134 11.329603 2.165027 9.367628 46 H 7.483606 4.041562 8.876616 2.146432 7.166206 47 H 10.711942 5.065678 13.185168 3.407463 10.756163 48 H 9.546138 5.899338 11.167667 3.408631 8.920607 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137003 8.074142 7.515957 8.388964 33 H 5.702548 5.025468 6.817146 6.259814 7.062599 34 H 7.053602 6.555583 8.283020 7.862065 8.645614 35 H 6.244843 4.653609 7.180623 5.842776 7.012827 36 H 7.699465 6.337511 8.754506 7.578654 8.706208 37 H 6.537420 5.502609 7.626097 6.756043 7.725655 38 H 6.922965 5.327195 7.787102 6.403104 7.564544 39 H 8.795959 7.039769 9.685866 8.116192 9.387713 40 H 11.140765 10.253881 12.380370 11.585401 12.589258 41 H 11.208759 9.502734 12.145384 10.583323 11.865252 42 H 9.154015 8.592047 10.284689 9.786207 10.577739 43 H 2.914462 4.322624 4.250902 5.322127 5.296511 44 H 9.592854 8.246463 10.320221 9.076180 10.086538 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382919 3.255849 0.000000 34 H 10.009838 2.600637 1.779359 0.000000 35 H 8.253062 3.058782 4.262313 4.741962 0.000000 36 H 9.983790 2.497216 4.715089 4.522287 1.776201 37 H 9.031909 2.474114 4.856189 4.871233 1.774238 38 H 8.735376 4.031689 2.595586 3.460930 3.485533 39 H 10.538001 4.316352 4.524812 4.583188 3.536934 40 H 13.947818 4.492462 6.144168 4.647942 6.436520 41 H 13.011065 5.802909 6.595920 6.117684 5.550424 42 H 11.855663 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142561 4.653868 5.377221 5.923069 44 H 11.074523 6.955243 4.764883 5.186565 7.110756 45 H 4.579416 6.841230 5.856576 7.034424 6.728154 46 H 4.595268 5.568565 4.592430 6.086681 3.763685 47 H 2.674670 8.952496 7.678806 9.101126 8.210653 48 H 2.674656 8.044177 6.784542 8.412424 6.042082 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162295 4.703720 2.407470 0.000000 40 H 4.931360 6.133360 6.047612 4.950174 0.000000 41 H 4.514431 6.282044 4.762391 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344432 4.653015 43 H 6.815866 5.598938 6.651004 8.332533 9.348815 44 H 7.244217 8.325857 3.662486 4.640541 7.107500 45 H 8.026978 6.782072 7.417660 9.289808 11.168904 46 H 5.484462 4.851461 4.468854 6.039713 9.508465 47 H 9.750044 8.557669 8.798325 10.735790 13.276493 48 H 7.809848 7.144074 6.524240 8.104427 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473565 7.597248 0.000000 44 H 5.767378 4.166331 9.282267 0.000000 45 H 11.639411 9.143713 2.246335 10.010889 0.000000 46 H 8.494656 8.087929 4.795982 7.560307 4.296988 47 H 13.190844 11.066316 4.697613 11.212129 2.451831 48 H 10.536148 10.232580 6.345082 9.104643 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967396871 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 906. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3573 799. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2394 718. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000002846 -0.000001965 2 9 0.000000290 -0.000002229 -0.000000670 3 9 -0.000000172 0.000001158 -0.000000207 4 8 -0.000000224 0.000001367 0.000000616 5 7 0.000000051 -0.000000903 0.000002469 6 7 -0.000000024 -0.000000188 -0.000001297 7 7 -0.000000469 0.000000124 0.000003939 8 7 -0.000000385 -0.000000826 0.000004849 9 7 -0.000000296 0.000002455 -0.000000028 10 6 -0.000000095 0.000000113 0.000000155 11 6 0.000000177 -0.000000394 -0.000001522 12 6 0.000000051 -0.000001110 0.000001216 13 6 -0.000000138 0.000000250 -0.000000072 14 6 0.000000029 0.000001007 -0.000002654 15 6 0.000000180 -0.000001006 -0.000001563 16 6 0.000000238 -0.000000736 -0.000000582 17 6 -0.000000133 0.000001773 0.000000488 18 6 0.000000247 -0.000001078 -0.000001298 19 6 0.000000105 -0.000000579 -0.000000396 20 6 -0.000000196 0.000002090 0.000000218 21 6 0.000000321 -0.000002225 0.000003470 22 6 0.000000396 -0.000002549 -0.000001651 23 6 -0.000000142 0.000000861 -0.000000095 24 6 0.000000134 -0.000000305 -0.000001084 25 6 -0.000000055 0.000000080 0.000004525 26 6 0.000000295 -0.000001121 -0.000001170 27 6 -0.000000160 0.000001256 -0.000000701 28 6 0.000000077 -0.000000431 -0.000000973 29 6 -0.000000159 0.000001994 -0.000000395 30 6 -0.000000035 0.000001122 -0.000000494 31 6 -0.000000264 0.000001866 -0.000000234 32 1 0.000000316 -0.000001275 -0.000001995 33 1 0.000000048 -0.000001444 0.000001340 34 1 0.000000262 -0.000002356 0.000000752 35 1 -0.000000100 0.000001914 -0.000002255 36 1 0.000000007 0.000001431 -0.000002684 37 1 0.000000148 0.000000660 -0.000003809 38 1 -0.000000223 0.000001356 0.000001665 39 1 -0.000000379 0.000002667 0.000000623 40 1 0.000000208 -0.000001486 -0.000000756 41 1 -0.000000433 0.000003195 0.000000488 42 1 0.000000087 -0.000002894 0.000003211 43 1 0.000000552 -0.000003448 -0.000001853 44 1 -0.000000489 0.000001094 0.000005616 45 1 0.000000310 -0.000002386 -0.000001478 46 1 -0.000000204 0.000001902 -0.000000620 47 1 0.000000170 -0.000001100 -0.000001010 48 1 -0.000000382 0.000003183 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000062 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 109 DE= 3.09D-11 DEPred=-8.39D-12 R=-3.69D+00 Trust test=-3.69D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00052 0.00187 0.00273 0.00311 0.00477 Eigenvalues --- 0.00558 0.01000 0.01242 0.01495 0.01534 Eigenvalues --- 0.01814 0.01926 0.01967 0.02064 0.02090 Eigenvalues --- 0.02120 0.02139 0.02164 0.02175 0.02189 Eigenvalues --- 0.02208 0.02215 0.02222 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02371 0.02472 Eigenvalues --- 0.02520 0.02858 0.03005 0.03919 0.04713 Eigenvalues --- 0.04886 0.04960 0.05549 0.05610 0.05669 Eigenvalues --- 0.05697 0.05867 0.06505 0.06845 0.07136 Eigenvalues --- 0.07496 0.08221 0.09129 0.09419 0.12382 Eigenvalues --- 0.13725 0.14520 0.15115 0.15476 0.15971 Eigenvalues --- 0.15994 0.16001 0.16008 0.16014 0.16046 Eigenvalues --- 0.16073 0.16121 0.16252 0.16865 0.17052 Eigenvalues --- 0.17800 0.18651 0.20368 0.21479 0.21959 Eigenvalues --- 0.22638 0.22795 0.23312 0.23842 0.24083 Eigenvalues --- 0.24271 0.24489 0.24917 0.24965 0.25015 Eigenvalues --- 0.25184 0.25861 0.26075 0.26716 0.27370 Eigenvalues --- 0.28542 0.29347 0.30451 0.30584 0.31555 Eigenvalues --- 0.31976 0.32883 0.33928 0.34456 0.34495 Eigenvalues --- 0.34548 0.34597 0.34799 0.35245 0.35415 Eigenvalues --- 0.35422 0.35447 0.35521 0.35578 0.35593 Eigenvalues --- 0.35671 0.35876 0.36010 0.36136 0.36551 Eigenvalues --- 0.36883 0.41326 0.41970 0.42552 0.42991 Eigenvalues --- 0.43082 0.43959 0.45369 0.45923 0.46356 Eigenvalues --- 0.46480 0.47161 0.47475 0.47672 0.47968 Eigenvalues --- 0.48945 0.49353 0.49626 0.50563 0.52143 Eigenvalues --- 0.53188 0.54344 0.56539 0.57329 0.61338 Eigenvalues --- 0.63402 0.66067 1.26916 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.98636546D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15703 0.84297 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 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0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 0.00000 0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 -0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 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 0.000031 0.000004 NO Predicted change in Energy=-3.136200D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701404 2.561190 2 9 0 -3.564265 -1.136284 1.728151 3 9 0 -6.998732 -1.092916 -1.443919 4 8 0 -0.864811 0.296741 -1.249742 5 7 0 -2.135876 2.031927 0.742668 6 7 0 1.551018 -1.019914 0.226959 7 7 0 -1.833847 2.740136 -0.365717 8 7 0 -3.515665 3.729798 0.759743 9 7 0 8.659657 0.910970 -1.678096 10 6 0 -1.554960 -0.206884 -0.135093 11 6 0 -0.884067 -1.560080 0.255045 12 6 0 -1.434246 0.798756 1.032645 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801546 -2.504398 -0.945377 15 6 0 0.479741 -1.381711 0.865177 16 6 0 -3.962326 -0.899063 0.459803 17 6 0 -3.507833 -0.232060 -1.769785 18 6 0 2.650979 -0.965561 1.052781 19 6 0 -5.296981 -1.122459 0.166623 20 6 0 -4.838926 -0.442358 -2.115214 21 6 0 -3.140120 2.632435 1.397421 22 6 0 2.402168 -1.304300 2.359821 23 6 0 -5.712417 -0.884549 -1.134631 24 6 0 3.947833 -0.566671 0.488035 25 6 0 -2.691160 3.746057 -0.312343 26 6 0 5.110766 -0.517919 1.271247 27 6 0 4.033803 -0.223779 -0.869038 28 6 0 6.322877 -0.138949 0.720184 29 6 0 5.241055 0.156709 -1.431922 30 6 0 6.395021 0.201326 -0.638390 31 6 0 7.643415 0.592547 -1.211573 32 1 0 -1.525325 -2.012133 1.017943 33 1 0 -0.377097 1.029832 1.187004 34 1 0 -1.850457 0.392202 1.954311 35 1 0 -0.146620 -2.086731 -1.711480 36 1 0 -1.792535 -2.664968 -1.377572 37 1 0 -0.401300 -3.472344 -0.632993 38 1 0 -1.066614 1.250599 -1.305563 39 1 0 -2.801702 0.105723 -2.519913 40 1 0 -5.984014 -1.469521 0.929103 41 1 0 -5.197467 -0.269607 -3.123642 42 1 0 -3.552796 2.246314 2.319166 43 1 0 3.084785 -1.344077 3.196595 44 1 0 -2.712563 4.514146 -1.073363 45 1 0 5.075965 -0.779069 2.323667 46 1 0 3.135644 -0.260147 -1.475014 47 1 0 7.215956 -0.105118 1.334876 48 1 0 5.296509 0.420145 -2.482829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057342 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122572 4.813822 7 N 5.913847 4.733420 6.521567 2.773213 1.349556 8 N 7.137538 4.961747 6.344009 4.780266 2.187893 9 N 9.346056 12.853717 15.787829 9.553861 11.120260 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655262 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917916 4.080700 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656420 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647156 21 C 5.939230 3.806905 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124982 5.859987 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128192 5.189112 6.620352 25 C 7.055349 5.363132 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423473 6.536557 7.700320 27 C 4.972832 8.081379 11.081638 4.940880 6.763930 28 C 6.072932 9.988306 13.529916 7.465473 8.732910 29 C 6.289789 9.444128 12.303417 6.110188 7.916085 30 C 6.761423 10.323618 13.480228 7.286152 8.833721 31 C 8.185746 11.715073 14.740666 8.513453 10.075982 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258805 3.891393 7.434639 2.590950 2.072422 34 H 3.393692 2.307500 6.344941 3.353590 2.058699 35 H 4.382836 4.941125 6.928975 2.531786 5.190697 36 H 4.786438 3.888627 5.438771 3.106241 5.164700 37 H 3.829619 4.586559 7.060126 3.847236 5.932807 38 H 5.193119 4.597705 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844872 3.433860 6.098011 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169401 6.683896 44 H 7.989791 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668093 12.652728 7.015657 7.900122 46 H 4.904739 7.477745 10.168581 4.045308 6.161221 47 H 6.771441 10.836565 14.517396 8.493559 9.611162 48 H 7.113938 9.933184 12.431477 6.284711 8.260873 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965264 2.252688 0.000000 9 N 7.608567 10.732279 12.732923 0.000000 10 C 3.230975 2.969157 4.488047 10.390806 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587269 2.425707 3.605244 10.452157 1.545800 13 C 4.669461 3.409325 4.386218 11.829854 1.533406 14 C 3.018712 5.376503 7.009927 10.085434 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929087 2.574573 17 C 5.495423 3.688845 4.700520 12.221405 2.546873 18 C 1.376535 5.988154 7.756273 6.861725 4.435827 19 C 6.849033 5.215009 5.202814 14.224119 3.864199 20 C 6.830134 4.713757 5.236724 13.573294 3.841973 21 C 6.059407 2.196954 1.323584 12.314909 3.594867 22 C 2.313965 6.459865 7.932412 7.769708 4.804975 23 C 7.391194 5.364035 5.450373 14.493991 4.329291 24 C 2.453224 6.715034 8.616105 5.392294 5.549636 25 C 6.403234 1.322767 1.352569 11.778966 4.116809 26 C 3.743573 7.843610 9.629125 4.830630 6.819563 27 C 2.828296 6.592984 8.676299 4.831228 5.636775 28 C 4.877500 8.717824 10.571928 3.509220 7.924419 29 C 4.213395 7.606912 9.708269 3.509466 6.928187 30 C 5.069972 8.615925 10.612567 2.590977 7.976349 31 C 6.464264 9.754287 11.758125 1.162663 9.295591 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973344 2.730971 4.162088 9.480815 2.159808 34 H 4.067904 3.300848 3.916562 11.132205 2.193589 35 H 2.788838 5.287387 7.161663 9.302572 2.828823 36 H 4.057101 5.499155 6.959190 11.051062 2.764484 37 H 3.250458 6.381107 7.969306 10.119616 3.498866 38 H 3.788912 1.921114 4.050897 9.739326 1.932030 39 H 5.268637 3.537999 4.939616 11.520409 2.709143 40 H 7.581020 6.051584 5.757982 15.063245 4.726869 41 H 7.571759 5.289484 5.822746 13.982247 4.712028 42 H 6.410498 3.226026 2.152651 12.919181 4.004112 43 H 3.358015 7.318730 8.674584 7.741256 5.824139 44 H 7.105968 2.102384 2.149524 11.944704 4.950608 45 H 4.108460 8.207503 9.828116 5.631447 7.095215 46 H 2.446426 5.909998 8.071785 5.650440 4.878524 47 H 5.844301 9.637760 11.410743 3.492092 8.893826 48 H 4.842047 7.791437 9.956027 3.492745 7.269639 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579226 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680400 8.326426 6.619286 4.728364 27 C 5.218688 5.878906 7.078309 5.346742 4.120639 28 C 7.360435 7.819839 9.434185 7.689398 5.975594 29 C 6.581059 7.144645 8.348164 6.620516 5.505771 30 C 7.542274 8.027871 9.448887 7.694527 6.305336 31 C 8.916430 9.353233 10.749407 8.998850 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084899 3.426300 5.607373 6.464667 41 H 5.629054 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919247 6.387165 5.615870 43 H 4.944812 5.449409 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821959 8.582132 6.943237 4.859594 46 H 4.565196 5.319167 6.248885 4.562745 3.713250 47 H 8.300200 8.702547 10.410473 8.673894 6.872184 48 H 7.043917 7.602958 8.608996 6.935631 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286226 6.826506 4.501793 4.967786 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797222 1.469654 9.267081 9.165123 25 C 4.877420 4.314685 7.252680 5.542758 5.040443 26 C 9.117275 9.143841 2.509713 10.483647 10.510480 27 C 8.133874 7.595241 2.481094 9.430999 8.962480 28 C 10.316539 10.141571 3.778457 11.674537 11.520303 29 C 9.454919 8.764036 3.760549 10.735074 10.120859 30 C 10.473372 9.976693 4.270777 11.794209 11.348872 31 C 11.819968 11.195621 5.699072 13.126101 12.557725 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566266 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630581 4.294439 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781618 7.099767 4.361680 5.342921 43 H 7.572968 8.328513 2.219775 8.915372 9.581942 44 H 5.763276 4.862502 7.957089 6.323615 5.493069 45 H 9.229253 9.525606 2.744174 10.600414 10.868400 46 H 7.384641 6.650073 2.668756 8.634102 8.002302 47 H 11.240556 11.164886 4.653918 12.608465 12.543406 48 H 9.804357 8.857214 4.628125 11.028202 10.178708 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829453 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589872 7.957164 0.000000 26 C 8.832767 3.023225 11.093420 1.402929 9.031019 27 C 8.047357 3.775618 9.772204 1.402359 7.829089 28 C 9.883700 4.406632 12.200187 2.424391 9.869764 29 C 9.185776 4.956929 11.006868 2.425270 8.778206 30 C 10.048568 5.215271 12.166160 2.801318 9.758592 31 C 11.280630 6.619936 13.437485 4.229632 10.842356 32 H 4.931893 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814183 6.125397 4.662874 3.870505 34 H 2.644239 4.596453 5.107484 6.057191 4.134350 35 H 6.395064 4.866623 5.723295 4.890091 6.515650 36 H 6.130176 5.780576 4.312122 6.390240 6.560754 37 H 6.992284 4.638619 5.929274 5.349262 7.579683 38 H 3.676278 5.656413 5.115815 5.627090 3.138941 39 H 4.673790 7.271881 3.372226 7.419979 4.258829 40 H 5.013293 8.508955 2.162165 9.982548 6.291768 41 H 5.752785 9.428330 2.144642 9.837121 5.505500 42 H 1.081205 6.933261 5.137604 8.217381 3.149046 43 H 7.602573 1.080620 9.816388 2.947119 8.460713 44 H 3.135031 8.473580 6.176470 8.521357 1.081467 45 H 8.944292 2.725136 11.329614 2.165027 9.367687 46 H 7.483524 4.041560 8.876595 2.146432 7.166109 47 H 10.711975 5.065679 13.185174 3.407462 10.756200 48 H 9.546060 5.899337 11.167646 3.408631 8.920513 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702567 5.025424 6.817156 6.259772 7.062582 34 H 7.053617 6.555550 8.283029 7.862033 8.645602 35 H 6.244833 4.653626 7.180615 5.842791 7.012830 36 H 7.699456 6.337525 8.754499 7.578667 8.706211 37 H 6.537402 5.502639 7.626085 6.756070 7.725663 38 H 6.922978 5.327156 7.787109 6.403065 7.564528 39 H 8.795964 7.039751 9.685868 8.116173 9.387704 40 H 11.140770 10.253870 12.380373 11.585389 12.589252 41 H 11.208762 9.502719 12.145385 10.583307 11.865244 42 H 9.154038 8.592000 10.284703 9.786159 10.577720 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592880 8.246401 10.320236 9.076114 10.086511 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382900 3.255850 0.000000 34 H 10.009823 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262311 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522288 1.776201 37 H 9.031918 2.474114 4.856188 4.871233 1.774238 38 H 8.735358 4.031689 2.595585 3.460929 3.485531 39 H 10.537990 4.316350 4.524812 4.583189 3.536931 40 H 13.947812 4.492463 6.144168 4.647942 6.436521 41 H 13.011056 5.802908 6.595921 6.117685 5.550423 42 H 11.855640 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653873 5.377225 5.923067 44 H 11.074490 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856622 7.034460 6.728134 46 H 4.595268 5.568566 4.592357 6.086627 3.763720 47 H 2.674669 8.952494 7.678830 9.101146 8.210639 48 H 2.674656 8.044178 6.784482 8.412378 6.042107 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344432 4.653013 43 H 6.815865 5.598934 6.651007 8.332534 9.348817 44 H 7.244217 8.325856 3.662486 4.640544 7.107499 45 H 8.026960 6.782036 7.417692 9.289821 11.168916 46 H 5.484489 4.851514 4.468785 6.039682 9.508446 47 H 9.750032 8.557647 8.798344 10.735797 13.276501 48 H 7.809869 7.144116 6.524181 8.104397 11.935758 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767381 4.166331 9.282272 0.000000 45 H 11.639421 9.143767 2.246338 10.010950 0.000000 46 H 8.494634 8.087854 4.795980 7.560207 4.296988 47 H 13.190849 11.066349 4.697615 11.212168 2.451832 48 H 10.536125 10.232509 6.345081 9.104541 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971424774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2459 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3351 2806. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000462 -0.000002912 -0.000001906 2 9 0.000000321 -0.000002224 -0.000000727 3 9 -0.000000120 0.000001166 -0.000000191 4 8 -0.000000169 0.000001354 0.000000567 5 7 -0.000000096 -0.000001036 0.000002735 6 7 0.000000084 -0.000000176 -0.000001295 7 7 -0.000000216 0.000000325 0.000003444 8 7 -0.000000179 -0.000001168 0.000004888 9 7 -0.000000250 0.000002476 -0.000000049 10 6 -0.000000027 0.000000091 0.000000058 11 6 0.000000168 -0.000000413 -0.000001535 12 6 0.000000097 -0.000001336 0.000001216 13 6 -0.000000025 0.000000298 0.000000058 14 6 0.000000035 0.000001017 -0.000002648 15 6 0.000000189 -0.000000964 -0.000001535 16 6 0.000000133 -0.000000808 -0.000000362 17 6 -0.000000270 0.000001774 0.000000266 18 6 0.000000217 -0.000001066 -0.000001375 19 6 0.000000088 -0.000000566 -0.000000456 20 6 -0.000000236 0.000002080 0.000000251 21 6 -0.000000009 -0.000001768 0.000003543 22 6 0.000000383 -0.000002529 -0.000001692 23 6 -0.000000123 0.000000881 -0.000000122 24 6 0.000000081 -0.000000310 -0.000001095 25 6 -0.000000242 0.000000137 0.000004713 26 6 0.000000232 -0.000001133 -0.000001118 27 6 -0.000000089 0.000001246 -0.000000707 28 6 0.000000140 -0.000000392 -0.000000963 29 6 -0.000000166 0.000001961 -0.000000411 30 6 -0.000000075 0.000001145 -0.000000573 31 6 -0.000000346 0.000001828 -0.000000180 32 1 0.000000263 -0.000001272 -0.000001980 33 1 0.000000099 -0.000001404 0.000001333 34 1 0.000000232 -0.000002367 0.000000796 35 1 -0.000000101 0.000001913 -0.000002252 36 1 -0.000000011 0.000001433 -0.000002687 37 1 0.000000138 0.000000675 -0.000003798 38 1 -0.000000270 0.000001392 0.000001698 39 1 -0.000000356 0.000002674 0.000000613 40 1 0.000000217 -0.000001480 -0.000000755 41 1 -0.000000409 0.000003196 0.000000504 42 1 0.000000174 -0.000002911 0.000003139 43 1 0.000000528 -0.000003464 -0.000001835 44 1 -0.000000451 0.000001024 0.000005626 45 1 0.000000344 -0.000002330 -0.000001480 46 1 -0.000000185 0.000001863 -0.000000624 47 1 0.000000174 -0.000001063 -0.000000977 48 1 -0.000000382 0.000003146 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000018 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 110 DE= -8.19D-12 DEPred=-3.14D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00187 0.00279 0.00311 0.00479 Eigenvalues --- 0.00562 0.01000 0.01246 0.01498 0.01546 Eigenvalues --- 0.01815 0.01934 0.01967 0.02064 0.02091 Eigenvalues --- 0.02122 0.02140 0.02165 0.02175 0.02189 Eigenvalues --- 0.02210 0.02215 0.02224 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02376 0.02472 Eigenvalues --- 0.02520 0.02875 0.03002 0.03927 0.04653 Eigenvalues --- 0.04876 0.04965 0.05550 0.05612 0.05669 Eigenvalues --- 0.05703 0.05876 0.06481 0.06871 0.07177 Eigenvalues --- 0.07475 0.08243 0.09104 0.09429 0.12395 Eigenvalues --- 0.13727 0.14637 0.15145 0.15477 0.15964 Eigenvalues --- 0.15994 0.16001 0.16005 0.16013 0.16045 Eigenvalues --- 0.16063 0.16119 0.16255 0.16878 0.17079 Eigenvalues --- 0.17834 0.18676 0.20483 0.21525 0.21966 Eigenvalues --- 0.22661 0.22832 0.23319 0.23870 0.24082 Eigenvalues --- 0.24257 0.24493 0.24924 0.24970 0.25012 Eigenvalues --- 0.25201 0.25861 0.26110 0.26707 0.27381 Eigenvalues --- 0.28629 0.29358 0.30571 0.30615 0.31576 Eigenvalues --- 0.31960 0.32929 0.33894 0.34457 0.34500 Eigenvalues --- 0.34549 0.34589 0.34801 0.35255 0.35416 Eigenvalues --- 0.35421 0.35445 0.35521 0.35583 0.35595 Eigenvalues --- 0.35676 0.35883 0.36005 0.36131 0.36520 Eigenvalues --- 0.36941 0.41275 0.41989 0.42565 0.42989 Eigenvalues --- 0.43073 0.44037 0.45418 0.45925 0.46298 Eigenvalues --- 0.46550 0.47181 0.47432 0.47677 0.47962 Eigenvalues --- 0.48930 0.49408 0.49973 0.50471 0.52304 Eigenvalues --- 0.53189 0.54334 0.56576 0.57324 0.61329 Eigenvalues --- 0.63398 0.66016 1.26860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-5.87629362D-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: 0.77366 0.22634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.319587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701379 2.561195 2 9 0 -3.564268 -1.136298 1.728144 3 9 0 -6.998725 -1.092926 -1.443937 4 8 0 -0.864810 0.296755 -1.249732 5 7 0 -2.135890 2.031927 0.742681 6 7 0 1.551022 -1.019910 0.226958 7 7 0 -1.833857 2.740143 -0.365699 8 7 0 -3.515688 3.729791 0.759754 9 7 0 8.659668 0.910932 -1.678111 10 6 0 -1.554961 -0.206878 -0.135088 11 6 0 -0.884064 -1.560072 0.255047 12 6 0 -1.434257 0.798758 1.032656 13 6 0 -3.029955 -0.450571 -0.476177 14 6 0 -0.801540 -2.504388 -0.945377 15 6 0 0.479743 -1.381700 0.865178 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507829 -0.232051 -1.769786 18 6 0 2.650982 -0.965552 1.052780 19 6 0 -5.296979 -1.122472 0.166611 20 6 0 -4.838920 -0.442353 -2.115220 21 6 0 -3.140141 2.632427 1.397430 22 6 0 2.402170 -1.304279 2.359824 23 6 0 -5.712413 -0.884554 -1.134643 24 6 0 3.947837 -0.566669 0.488032 25 6 0 -2.691175 3.746060 -0.312326 26 6 0 5.110768 -0.517905 1.271247 27 6 0 4.033811 -0.223800 -0.869046 28 6 0 6.322880 -0.138944 0.720181 29 6 0 5.241065 0.156679 -1.431933 30 6 0 6.395029 0.201307 -0.638398 31 6 0 7.643425 0.592518 -1.211584 32 1 0 -1.525321 -2.012129 1.017945 33 1 0 -0.377109 1.029837 1.187020 34 1 0 -1.850470 0.392198 1.954317 35 1 0 -0.146616 -2.086717 -1.711480 36 1 0 -1.792529 -2.664961 -1.377571 37 1 0 -0.401291 -3.472333 -0.632996 38 1 0 -1.066615 1.250613 -1.305549 39 1 0 -2.801698 0.105740 -2.519910 40 1 0 -5.984013 -1.469542 0.929087 41 1 0 -5.197459 -0.269597 -3.123648 42 1 0 -3.552821 2.246298 2.319170 43 1 0 3.084786 -1.344049 3.196599 44 1 0 -2.712576 4.514153 -1.073342 45 1 0 5.075964 -0.779037 2.323671 46 1 0 3.135655 -0.260177 -1.475025 47 1 0 7.215958 -0.105103 1.334875 48 1 0 5.296522 0.420097 -2.482844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596233 4.267137 6.292364 0.000000 5 N 5.057329 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332288 8.711796 3.122573 4.813834 7 N 5.913832 4.733424 6.521570 2.773213 1.349556 8 N 7.137526 4.961751 6.344005 4.780264 2.187893 9 N 9.346055 12.853729 15.787829 9.553869 11.120295 10 C 3.849576 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655251 2.960591 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656429 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939220 3.806907 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124974 5.859984 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128192 5.189113 6.620369 25 C 7.055335 5.363137 6.576573 4.013981 2.087973 26 C 4.698443 8.709042 12.423473 6.536553 7.700330 27 C 4.972833 8.081390 11.081639 4.940889 6.763962 28 C 6.072931 9.988314 13.529917 7.465473 8.732926 29 C 6.289789 9.444139 12.303418 6.110198 7.916121 30 C 6.761423 10.323628 13.480229 7.286158 8.833749 31 C 8.185746 11.715084 14.740667 8.513460 10.076014 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258788 3.891393 7.434638 2.590950 2.072422 34 H 3.393684 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928967 2.531788 5.190698 36 H 4.786443 3.888616 5.438766 3.106246 5.164700 37 H 3.829629 4.586552 7.060123 3.847237 5.932807 38 H 5.193106 4.597707 6.379753 0.976568 2.439066 39 H 6.457736 4.491118 4.495504 2.324086 3.846816 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844865 3.433861 6.098003 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169392 6.683891 44 H 7.989775 6.364064 7.067372 4.607798 3.129209 45 H 4.428954 8.668096 12.652727 7.015649 7.900120 46 H 4.904740 7.477757 10.168583 4.045324 6.161262 47 H 6.771441 10.836572 14.517396 8.493556 9.611174 48 H 7.113938 9.933196 12.431479 6.284727 8.260918 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965277 2.252688 0.000000 9 N 7.608567 10.732311 12.732967 0.000000 10 C 3.230980 2.969158 4.488046 10.390817 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587282 2.425707 3.605244 10.452184 1.545800 13 C 4.669463 3.409327 4.386216 11.829861 1.533406 14 C 3.018707 5.376505 7.009926 10.085424 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519585 4.296011 4.660025 12.929095 2.574573 17 C 5.495424 3.688846 4.700514 12.221408 2.546873 18 C 1.376535 5.988158 7.756283 6.861725 4.435829 19 C 6.849034 5.215013 5.202814 14.224125 3.864198 20 C 6.830134 4.713758 5.236718 13.573295 3.841973 21 C 6.059421 2.196954 1.323584 12.314950 3.594865 22 C 2.313965 6.459856 7.932409 7.769708 4.804973 23 C 7.391194 5.364038 5.450370 14.493993 4.329291 24 C 2.453225 6.715046 8.616125 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779005 4.116809 26 C 3.743573 7.843614 9.629137 4.830629 6.819564 27 C 2.828296 6.593015 8.676336 4.831227 5.636786 28 C 4.877500 8.717835 10.571949 3.509220 7.924424 29 C 4.213395 7.606948 9.708313 3.509466 6.928200 30 C 5.069972 8.615951 10.612602 2.590977 7.976357 31 C 6.464264 9.754316 11.758165 1.162663 9.295601 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973361 2.730970 4.162088 9.480847 2.159808 34 H 4.067919 3.300848 3.916562 11.132233 2.193589 35 H 2.788834 5.287389 7.161662 9.302562 2.828823 36 H 4.057097 5.499158 6.959188 11.051053 2.764485 37 H 3.250450 6.381109 7.969304 10.119598 3.498866 38 H 3.788915 1.921114 4.050896 9.739342 1.932030 39 H 5.268637 3.537997 4.939608 11.520411 2.709143 40 H 7.581022 6.051588 5.757984 15.063251 4.726869 41 H 7.571758 5.289483 5.822738 13.982246 4.712028 42 H 6.410513 3.226026 2.152651 12.919224 4.004110 43 H 3.358015 7.318719 8.674579 7.741256 5.824135 44 H 7.105977 2.102384 2.149524 11.944743 4.950609 45 H 4.108460 8.207494 9.828115 5.631447 7.095212 46 H 2.446427 5.910040 8.071830 5.650440 4.878540 47 H 5.844301 9.637766 11.410758 3.492092 8.893828 48 H 4.842047 7.791484 9.956082 3.492745 7.269655 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449985 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431397 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938461 5.579242 7.045052 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680409 8.326427 6.619284 4.728364 27 C 5.218688 5.878933 7.078316 5.346731 4.120639 28 C 7.360435 7.819853 9.434188 7.689394 5.975594 29 C 6.581059 7.144675 8.348172 6.620505 5.505771 30 C 7.542274 8.027894 9.448893 7.694519 6.305336 31 C 8.916430 9.353259 10.749414 8.998840 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919242 6.387162 5.615874 43 H 4.944812 5.449406 7.188716 5.797058 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821959 8.582130 6.943239 4.859594 46 H 4.565196 5.319201 6.248895 4.562731 3.713251 47 H 8.300200 8.702558 10.410474 8.673891 6.872184 48 H 7.043917 7.602993 8.609006 6.935617 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286220 6.826517 4.501791 4.967779 22 C 6.654405 7.289131 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797222 1.469654 9.267084 9.165123 25 C 4.877423 4.314683 7.252685 5.542761 5.040441 26 C 9.117279 9.143840 2.509713 10.483650 10.510478 27 C 8.133881 7.595245 2.481094 9.431004 8.962482 28 C 10.316543 10.141571 3.778457 11.674540 11.520302 29 C 9.454928 8.764040 3.760549 10.735080 10.120861 30 C 10.473379 9.976695 4.270777 11.794214 11.348873 31 C 11.819975 11.195623 5.699072 13.126106 12.557725 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787412 4.167559 5.117465 35 H 4.548031 3.839393 4.089585 5.566258 4.988452 36 H 3.346984 3.002522 5.342227 4.128552 3.842474 37 H 4.527343 4.630583 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781610 7.099782 4.361675 5.342912 43 H 7.572971 8.328511 2.219776 8.915375 9.581942 44 H 5.763280 4.862501 7.957092 6.323619 5.493068 45 H 9.229254 9.525602 2.744174 10.600415 10.868397 46 H 7.384650 6.650079 2.668756 8.634109 8.002305 47 H 11.240560 11.164884 4.653918 12.608468 12.543404 48 H 9.804367 8.857221 4.628125 11.028209 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829474 2.537077 9.800742 0.000000 25 C 2.089262 7.654310 5.589873 7.957178 0.000000 26 C 8.832780 3.023224 11.093420 1.402930 9.031025 27 C 8.047393 3.775618 9.772206 1.402359 7.829123 28 C 9.883721 4.406632 12.200188 2.424391 9.869778 29 C 9.185817 4.956929 11.006871 2.425270 8.778246 30 C 10.048602 5.215271 12.166162 2.801318 9.758621 31 C 11.280669 6.619936 13.437487 4.229631 10.842391 32 H 4.931891 4.210329 4.841157 5.685562 6.023751 33 H 3.201080 3.814179 6.125396 4.662894 3.870505 34 H 2.644239 4.596456 5.107483 6.057209 4.134350 35 H 6.395063 4.866625 5.723288 4.890086 6.515650 36 H 6.130172 5.780578 4.312116 6.390235 6.560755 37 H 6.992283 4.638623 5.929271 5.349252 7.579683 38 H 3.676277 5.656403 5.115817 5.627093 3.138940 39 H 4.673782 7.271877 3.372226 7.419977 4.258823 40 H 5.013292 8.508959 2.162165 9.982553 6.291772 41 H 5.752777 9.428329 2.144642 9.837119 5.505497 42 H 1.081205 6.933265 5.137597 8.217404 3.149046 43 H 7.602572 1.080620 9.816389 2.947119 8.460703 44 H 3.135031 8.473571 6.176473 8.521370 1.081467 45 H 8.944294 2.725135 11.329613 2.165027 9.367680 46 H 7.483567 4.041561 8.876599 2.146432 7.166153 47 H 10.711992 5.065679 13.185175 3.407463 10.756208 48 H 9.546110 5.899337 11.167650 3.408630 8.920566 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074140 7.515956 8.388963 33 H 5.702578 5.025458 6.817173 6.259809 7.062611 34 H 7.053630 6.555577 8.283046 7.862062 8.645626 35 H 6.244831 4.653615 7.180612 5.842780 7.012823 36 H 7.699454 6.337516 8.754496 7.578657 8.706203 37 H 6.537398 5.502619 7.626077 6.756050 7.725647 38 H 6.922975 5.327173 7.787111 6.403085 7.564540 39 H 8.795960 7.039753 9.685865 8.116176 9.387705 40 H 11.140774 10.253875 12.380378 11.585395 12.589258 41 H 11.208759 9.502719 12.145382 10.583307 11.865242 42 H 9.154056 8.592037 10.284728 9.786200 10.577756 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592884 8.246434 10.320248 9.076154 10.086540 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382930 3.255846 0.000000 34 H 10.009850 2.600635 1.779359 0.000000 35 H 8.253057 3.058782 4.262316 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522285 1.776201 37 H 9.031901 2.474115 4.856190 4.871233 1.774238 38 H 8.735372 4.031689 2.595585 3.460929 3.485534 39 H 10.537991 4.316355 4.524811 4.583187 3.536931 40 H 13.947818 4.492464 6.144168 4.647941 6.436513 41 H 13.011054 5.802913 6.595920 6.117682 5.550418 42 H 11.855680 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653866 5.377227 5.923070 44 H 11.074525 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856621 7.034465 6.728136 46 H 4.595268 5.568566 4.592400 6.086659 3.763703 47 H 2.674669 8.952494 7.678842 9.101161 8.210638 48 H 2.674656 8.044177 6.784525 8.412412 6.042092 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282044 4.762393 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653009 43 H 6.815867 5.598939 6.650995 8.332530 9.348823 44 H 7.244220 8.325857 3.662486 4.640540 7.107505 45 H 8.026961 6.782039 7.417681 9.289815 11.168919 46 H 5.484476 4.851489 4.468812 6.039688 9.508452 47 H 9.750030 8.557642 8.798342 10.735793 13.276505 48 H 7.809856 7.144090 6.524209 8.104404 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473564 7.597257 0.000000 44 H 5.767379 4.166331 9.282260 0.000000 45 H 11.639417 9.143774 2.246337 10.010940 0.000000 46 H 8.494635 8.087895 4.795981 7.560250 4.296988 47 H 13.190845 11.066370 4.697615 11.212173 2.451832 48 H 10.536125 10.232558 6.345081 9.104595 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967826562 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3195 635. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3362 2944. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000451 -0.000002889 -0.000001948 2 9 0.000000301 -0.000002236 -0.000000674 3 9 -0.000000111 0.000001161 -0.000000185 4 8 -0.000000210 0.000001338 0.000000549 5 7 0.000000058 -0.000001062 0.000002692 6 7 0.000000118 -0.000000172 -0.000001239 7 7 -0.000000251 0.000000261 0.000003478 8 7 -0.000000078 -0.000001083 0.000004747 9 7 -0.000000311 0.000002473 -0.000000014 10 6 0.000000022 -0.000000004 0.000000095 11 6 0.000000120 -0.000000350 -0.000001557 12 6 0.000000070 -0.000001274 0.000001206 13 6 -0.000000024 0.000000341 -0.000000019 14 6 0.000000032 0.000000995 -0.000002635 15 6 0.000000221 -0.000000981 -0.000001540 16 6 0.000000083 -0.000000817 -0.000000381 17 6 -0.000000234 0.000001757 0.000000309 18 6 0.000000189 -0.000001032 -0.000001333 19 6 0.000000085 -0.000000558 -0.000000472 20 6 -0.000000280 0.000002060 0.000000278 21 6 -0.000000019 -0.000001780 0.000003516 22 6 0.000000429 -0.000002566 -0.000001733 23 6 -0.000000082 0.000000909 -0.000000133 24 6 0.000000106 -0.000000325 -0.000001048 25 6 -0.000000388 0.000000170 0.000004837 26 6 0.000000196 -0.000001133 -0.000001212 27 6 -0.000000143 0.000001230 -0.000000679 28 6 0.000000064 -0.000000451 -0.000000859 29 6 -0.000000247 0.000001963 -0.000000441 30 6 -0.000000092 0.000001131 -0.000000495 31 6 -0.000000115 0.000001893 -0.000000307 32 1 0.000000265 -0.000001292 -0.000001981 33 1 0.000000087 -0.000001394 0.000001332 34 1 0.000000229 -0.000002381 0.000000824 35 1 -0.000000091 0.000001931 -0.000002255 36 1 -0.000000022 0.000001430 -0.000002694 37 1 0.000000143 0.000000673 -0.000003799 38 1 -0.000000264 0.000001407 0.000001668 39 1 -0.000000341 0.000002662 0.000000604 40 1 0.000000225 -0.000001475 -0.000000758 41 1 -0.000000405 0.000003195 0.000000509 42 1 0.000000145 -0.000002914 0.000003192 43 1 0.000000513 -0.000003463 -0.000001857 44 1 -0.000000444 0.000001000 0.000005638 45 1 0.000000365 -0.000002338 -0.000001468 46 1 -0.000000185 0.000001873 -0.000000611 47 1 0.000000187 -0.000001062 -0.000000998 48 1 -0.000000364 0.000003176 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000019 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 111 DE= -4.55D-12 DEPred=-3.32D-12 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00187 0.00277 0.00311 0.00482 Eigenvalues --- 0.00561 0.01001 0.01242 0.01499 0.01541 Eigenvalues --- 0.01815 0.01931 0.01970 0.02065 0.02091 Eigenvalues --- 0.02122 0.02140 0.02164 0.02175 0.02189 Eigenvalues --- 0.02210 0.02215 0.02223 0.02239 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02375 0.02472 Eigenvalues --- 0.02520 0.02878 0.02995 0.03932 0.04695 Eigenvalues --- 0.04887 0.04964 0.05549 0.05611 0.05669 Eigenvalues --- 0.05679 0.05875 0.06500 0.06876 0.07183 Eigenvalues --- 0.07485 0.08241 0.09098 0.09428 0.12388 Eigenvalues --- 0.13730 0.14610 0.15106 0.15478 0.15962 Eigenvalues --- 0.15995 0.16001 0.16006 0.16012 0.16045 Eigenvalues --- 0.16063 0.16119 0.16252 0.16871 0.17069 Eigenvalues --- 0.17841 0.18665 0.20467 0.21476 0.21966 Eigenvalues --- 0.22648 0.22818 0.23322 0.23877 0.24087 Eigenvalues --- 0.24266 0.24495 0.24921 0.24969 0.25010 Eigenvalues --- 0.25202 0.25871 0.26087 0.26712 0.27374 Eigenvalues --- 0.28587 0.29354 0.30326 0.30605 0.31612 Eigenvalues --- 0.31967 0.32914 0.33886 0.34456 0.34498 Eigenvalues --- 0.34549 0.34592 0.34801 0.35260 0.35415 Eigenvalues --- 0.35421 0.35445 0.35520 0.35585 0.35598 Eigenvalues --- 0.35682 0.35876 0.36017 0.36128 0.36526 Eigenvalues --- 0.36874 0.41291 0.41994 0.42578 0.42973 Eigenvalues --- 0.43064 0.43998 0.45438 0.45930 0.46289 Eigenvalues --- 0.46513 0.47171 0.47444 0.47677 0.47968 Eigenvalues --- 0.48933 0.49347 0.49977 0.50545 0.52238 Eigenvalues --- 0.53201 0.54342 0.56587 0.57374 0.61372 Eigenvalues --- 0.63403 0.66025 1.26895 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-5.93435246D-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: 0.56426 0.43574 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 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-0.73050 D7 1.39077 -0.00000 -0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00000 0.00000 -0.98479 D11 1.10153 0.00000 0.00000 0.00000 0.00000 1.10153 D12 -3.12226 0.00000 0.00000 0.00000 0.00000 -3.12226 D13 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 D14 -2.08498 0.00000 0.00000 0.00000 0.00000 -2.08498 D15 -0.02558 0.00000 0.00000 0.00000 0.00000 -0.02558 D16 -0.00528 -0.00000 -0.00000 0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 -0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 -0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 0.00000 0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13756 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 -0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00000 0.00000 -0.92398 D31 1.24451 0.00000 0.00000 0.00000 0.00000 1.24452 D32 -2.99043 0.00000 0.00000 0.00000 0.00000 -2.99043 D33 -2.99452 0.00000 0.00000 0.00000 0.00000 -2.99451 D34 -0.82601 0.00000 0.00000 0.00000 0.00000 -0.82601 D35 1.22222 0.00000 0.00000 0.00000 0.00000 1.22223 D36 1.17262 -0.00000 0.00000 0.00000 0.00000 1.17263 D37 -2.94206 -0.00000 0.00000 0.00000 0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 0.00000 0.00000 -0.89382 D39 1.16669 -0.00000 0.00000 -0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 -0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 -0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 -0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 -0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 -0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 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0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11892 0.00000 0.00000 -0.00000 0.00000 -3.11892 D90 0.02292 0.00000 0.00000 -0.00000 0.00000 0.02292 D91 0.02152 0.00000 0.00000 -0.00000 0.00000 0.02152 D92 -3.11983 0.00000 0.00000 -0.00000 0.00000 -3.11983 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 -0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 -0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000012 0.000004 NO Predicted change in Energy=-2.429880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701399 2.561191 2 9 0 -3.564266 -1.136289 1.728149 3 9 0 -6.998730 -1.092917 -1.443923 4 8 0 -0.864811 0.296745 -1.249740 5 7 0 -2.135880 2.031927 0.742672 6 7 0 1.551019 -1.019913 0.226958 7 7 0 -1.833849 2.740138 -0.365712 8 7 0 -3.515670 3.729796 0.759747 9 7 0 8.659660 0.910961 -1.678099 10 6 0 -1.554960 -0.206883 -0.135092 11 6 0 -0.884067 -1.560078 0.255045 12 6 0 -1.434249 0.798756 1.032648 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801544 -2.504395 -0.945378 15 6 0 0.479741 -1.381709 0.865176 16 6 0 -3.962326 -0.899066 0.459801 17 6 0 -3.507833 -0.232057 -1.769785 18 6 0 2.650980 -0.965559 1.052780 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838925 -0.442355 -2.115215 21 6 0 -3.140125 2.632433 1.397424 22 6 0 2.402169 -1.304296 2.359821 23 6 0 -5.712417 -0.884549 -1.134634 24 6 0 3.947834 -0.566670 0.488034 25 6 0 -2.691163 3.746058 -0.312337 26 6 0 5.110765 -0.517911 1.271248 27 6 0 4.033806 -0.223789 -0.869041 28 6 0 6.322876 -0.138943 0.720185 29 6 0 5.241058 0.156697 -1.431926 30 6 0 6.395023 0.201321 -0.638392 31 6 0 7.643418 0.592540 -1.211575 32 1 0 -1.525324 -2.012132 1.017943 33 1 0 -0.377100 1.029832 1.187008 34 1 0 -1.850460 0.392200 1.954312 35 1 0 -0.146619 -2.086727 -1.711481 36 1 0 -1.792534 -2.664966 -1.377573 37 1 0 -0.401299 -3.472341 -0.632995 38 1 0 -1.066614 1.250603 -1.305559 39 1 0 -2.801702 0.105729 -2.519912 40 1 0 -5.984014 -1.469527 0.929099 41 1 0 -5.197465 -0.269603 -3.123643 42 1 0 -3.552802 2.246309 2.319168 43 1 0 3.084786 -1.344072 3.196595 44 1 0 -2.712565 4.514148 -1.073356 45 1 0 5.075963 -0.779052 2.323670 46 1 0 3.135649 -0.260163 -1.475020 47 1 0 7.215954 -0.105105 1.334878 48 1 0 5.296514 0.420124 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596240 4.267138 6.292363 0.000000 5 N 5.057338 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122572 4.813825 7 N 5.913843 4.733421 6.521568 2.773213 1.349556 8 N 7.137535 4.961748 6.344008 4.780265 2.187893 9 N 9.346055 12.853720 15.787829 9.553863 11.120269 10 C 3.849580 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655259 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388142 5.656422 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939228 3.806906 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124980 5.859986 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128192 5.189113 6.620356 25 C 7.055346 5.363134 6.576573 4.013982 2.087973 26 C 4.698443 8.709036 12.423472 6.536555 7.700319 27 C 4.972832 8.081383 11.081639 4.940884 6.763941 28 C 6.072931 9.988307 13.529916 7.465472 8.732911 29 C 6.289789 9.444131 12.303418 6.110192 7.916096 30 C 6.761423 10.323621 13.480228 7.286154 8.833728 31 C 8.185746 11.715076 14.740667 8.513455 10.075990 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258800 3.891393 7.434639 2.590950 2.072422 34 H 3.393690 2.307500 6.344940 3.353590 2.058698 35 H 4.382837 4.941123 6.928973 2.531787 5.190697 36 H 4.786439 3.888624 5.438770 3.106242 5.164700 37 H 3.829621 4.586557 7.060125 3.847236 5.932807 38 H 5.193115 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442310 42 H 5.844870 3.433861 6.098009 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169399 6.683895 44 H 7.989787 6.364060 7.067370 4.607798 3.129209 45 H 4.428955 8.668091 12.652726 7.015653 7.900116 46 H 4.904739 7.477750 10.168584 4.045315 6.161237 47 H 6.771441 10.836565 14.517395 8.493556 9.611161 48 H 7.113938 9.933188 12.431479 6.284718 8.260889 6 7 8 9 10 6 N 0.000000 7 N 5.093778 0.000000 8 N 6.965267 2.252688 0.000000 9 N 7.608567 10.732287 12.732933 0.000000 10 C 3.230976 2.969157 4.488047 10.390809 0.000000 11 C 2.494435 4.447390 5.929826 10.046183 1.559950 12 C 3.587272 2.425707 3.605244 10.452164 1.545800 13 C 4.669462 3.409326 4.386218 11.829856 1.533406 14 C 3.018711 5.376504 7.009927 10.085432 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553579 16 C 5.519583 4.296009 4.660025 12.929089 2.574573 17 C 5.495423 3.688845 4.700518 12.221406 2.546873 18 C 1.376535 5.988155 7.756275 6.861725 4.435827 19 C 6.849033 5.215011 5.202815 14.224121 3.864199 20 C 6.830134 4.713757 5.236723 13.573295 3.841973 21 C 6.059410 2.196954 1.323584 12.314919 3.594866 22 C 2.313965 6.459862 7.932410 7.769708 4.804974 23 C 7.391194 5.364036 5.450373 14.493992 4.329291 24 C 2.453225 6.715036 8.616109 5.392294 5.549637 25 C 6.403236 1.322767 1.352569 11.778976 4.116809 26 C 3.743573 7.843608 9.629124 4.830630 6.819562 27 C 2.828296 6.592994 8.676311 4.831227 5.636779 28 C 4.877500 8.717823 10.571930 3.509220 7.924420 29 C 4.213395 7.606924 9.708283 3.509466 6.928192 30 C 5.069972 8.615932 10.612576 2.590977 7.976351 31 C 6.464264 9.754294 11.758135 1.162663 9.295593 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973348 2.730971 4.162088 9.480823 2.159808 34 H 4.067908 3.300848 3.916562 11.132212 2.193589 35 H 2.788837 5.287387 7.161663 9.302570 2.828824 36 H 4.057100 5.499156 6.959190 11.051060 2.764484 37 H 3.250456 6.381108 7.969305 10.119612 3.498866 38 H 3.788912 1.921113 4.050897 9.739330 1.932030 39 H 5.268638 3.537998 4.939614 11.520411 2.709143 40 H 7.581021 6.051585 5.757983 15.063246 4.726869 41 H 7.571759 5.289483 5.822744 13.982248 4.712028 42 H 6.410502 3.226026 2.152651 12.919192 4.004112 43 H 3.358015 7.318727 8.674582 7.741256 5.824138 44 H 7.105970 2.102384 2.149524 11.944714 4.950608 45 H 4.108460 8.207495 9.828109 5.631447 7.095212 46 H 2.446426 5.910015 8.071803 5.650440 4.878531 47 H 5.844301 9.637757 11.410741 3.492092 8.893825 48 H 4.842047 7.791454 9.956046 3.492745 7.269645 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431395 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938462 5.579230 7.045049 5.325978 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680400 8.326425 6.619287 4.728364 27 C 5.218688 5.878915 7.078312 5.346738 4.120639 28 C 7.360435 7.819840 9.434185 7.689398 5.975594 29 C 6.581059 7.144655 8.348168 6.620513 5.505771 30 C 7.542274 8.027876 9.448889 7.694526 6.305336 31 C 8.916430 9.353240 10.749409 8.998848 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615871 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821955 8.582129 6.943240 4.859594 46 H 4.565196 5.319180 6.248890 4.562740 3.713250 47 H 8.300200 8.702547 10.410472 8.673895 6.872184 48 H 7.043917 7.602970 8.609001 6.935626 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826508 4.501793 4.967784 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797222 1.469654 9.267081 9.165124 25 C 4.877421 4.314684 7.252680 5.542759 5.040443 26 C 9.117275 9.143840 2.509713 10.483647 10.510479 27 C 8.133877 7.595243 2.481094 9.431001 8.962482 28 C 10.316539 10.141571 3.778457 11.674537 11.520302 29 C 9.454922 8.764039 3.760549 10.735076 10.120860 30 C 10.473374 9.976694 4.270777 11.794210 11.348873 31 C 11.819970 11.195622 5.699072 13.126102 12.557725 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548036 3.839396 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128558 3.842475 37 H 4.527347 4.630582 4.294438 5.488990 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781616 7.099770 4.361679 5.342919 43 H 7.572969 8.328513 2.219775 8.915372 9.581942 44 H 5.763277 4.862502 7.957089 6.323616 5.493069 45 H 9.229251 9.525603 2.744174 10.600412 10.868398 46 H 7.384645 6.650077 2.668756 8.634106 8.002305 47 H 11.240556 11.164885 4.653918 12.608465 12.543405 48 H 9.804361 8.857218 4.628125 11.028205 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829458 2.537077 9.800741 0.000000 25 C 2.089262 7.654315 5.589872 7.957167 0.000000 26 C 8.832766 3.023225 11.093419 1.402930 9.031016 27 C 8.047369 3.775618 9.772205 1.402359 7.829100 28 C 9.883702 4.406632 12.200187 2.424391 9.869764 29 C 9.185789 4.956929 11.006870 2.425270 8.778219 30 C 10.048577 5.215271 12.166160 2.801318 9.758599 31 C 11.280640 6.619936 13.437486 4.229631 10.842365 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814181 6.125396 4.662879 3.870505 34 H 2.644239 4.596454 5.107484 6.057195 4.134350 35 H 6.395064 4.866623 5.723293 4.890090 6.515650 36 H 6.130175 5.780577 4.312121 6.390239 6.560754 37 H 6.992284 4.638621 5.929273 5.349260 7.579683 38 H 3.676278 5.656410 5.115815 5.627090 3.138940 39 H 4.673787 7.271880 3.372226 7.419979 4.258827 40 H 5.013293 8.508956 2.162165 9.982549 6.291770 41 H 5.752782 9.428330 2.144642 9.837121 5.505500 42 H 1.081205 6.933262 5.137602 8.217386 3.149046 43 H 7.602573 1.080620 9.816388 2.947119 8.460710 44 H 3.135031 8.473577 6.176471 8.521360 1.081467 45 H 8.944286 2.725135 11.329613 2.165027 9.367679 46 H 7.483541 4.041561 8.876598 2.146432 7.166127 47 H 10.711975 5.065679 13.185173 3.407462 10.756196 48 H 9.546078 5.899337 11.167649 3.408630 8.920532 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702567 5.025435 6.817158 6.259783 7.062589 34 H 7.053618 6.555559 8.283031 7.862042 8.645608 35 H 6.244834 4.653622 7.180615 5.842788 7.012829 36 H 7.699457 6.337522 8.754500 7.578664 8.706209 37 H 6.537404 5.502632 7.626085 6.756064 7.725659 38 H 6.922976 5.327163 7.787108 6.403072 7.564531 39 H 8.795962 7.039753 9.685867 8.116175 9.387705 40 H 11.140770 10.253872 12.380373 11.585391 12.589254 41 H 11.208761 9.502720 12.145384 10.583308 11.865244 42 H 9.154039 8.592012 10.284707 9.786172 10.577729 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592877 8.246413 10.320235 9.076127 10.086518 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382908 3.255849 0.000000 34 H 10.009830 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262313 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031915 2.474114 4.856189 4.871233 1.774238 38 H 8.735362 4.031689 2.595585 3.460929 3.485532 39 H 10.537991 4.316352 4.524812 4.583188 3.536932 40 H 13.947814 4.492463 6.144168 4.647941 6.436519 41 H 13.011056 5.802909 6.595920 6.117684 5.550422 42 H 11.855650 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653871 5.377226 5.923068 44 H 11.074498 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856617 7.034457 6.728137 46 H 4.595268 5.568566 4.592373 6.086639 3.763713 47 H 2.674669 8.952494 7.678830 9.101147 8.210641 48 H 2.674656 8.044178 6.784497 8.412389 6.042102 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407471 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394142 7.165906 4.506795 5.344430 4.653012 43 H 6.815865 5.598936 6.651004 8.332533 9.348818 44 H 7.244218 8.325857 3.662486 4.640542 7.107501 45 H 8.026962 6.782040 7.417686 9.289818 11.168915 46 H 5.484484 4.851504 4.468797 6.039686 9.508449 47 H 9.750033 8.557649 8.798341 10.735795 13.276501 48 H 7.809865 7.144107 6.524192 8.104401 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473565 7.597255 0.000000 44 H 5.767381 4.166331 9.282268 0.000000 45 H 11.639419 9.143763 2.246337 10.010941 0.000000 46 H 8.494636 8.087870 4.795981 7.560225 4.296988 47 H 13.190847 11.066349 4.697615 11.212163 2.451832 48 H 10.536127 10.232525 6.345081 9.104561 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970430146 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000463 -0.000002878 -0.000001912 2 9 0.000000310 -0.000002239 -0.000000695 3 9 -0.000000114 0.000001158 -0.000000190 4 8 -0.000000200 0.000001353 0.000000581 5 7 0.000000157 -0.000001083 0.000002531 6 7 0.000000124 -0.000000190 -0.000001270 7 7 -0.000000297 0.000000263 0.000003618 8 7 -0.000000135 -0.000000995 0.000004655 9 7 -0.000000259 0.000002470 -0.000000043 10 6 0.000000002 0.000000067 0.000000046 11 6 0.000000149 -0.000000390 -0.000001542 12 6 0.000000053 -0.000001220 0.000001204 13 6 -0.000000014 0.000000314 0.000000024 14 6 0.000000028 0.000000997 -0.000002637 15 6 0.000000191 -0.000000977 -0.000001544 16 6 0.000000099 -0.000000815 -0.000000376 17 6 -0.000000267 0.000001773 0.000000280 18 6 0.000000206 -0.000001056 -0.000001324 19 6 0.000000089 -0.000000568 -0.000000467 20 6 -0.000000270 0.000002067 0.000000281 21 6 -0.000000016 -0.000001824 0.000003543 22 6 0.000000416 -0.000002528 -0.000001747 23 6 -0.000000082 0.000000899 -0.000000149 24 6 0.000000108 -0.000000323 -0.000001017 25 6 -0.000000348 0.000000124 0.000004859 26 6 0.000000222 -0.000001113 -0.000001212 27 6 -0.000000147 0.000001225 -0.000000660 28 6 0.000000072 -0.000000431 -0.000000898 29 6 -0.000000190 0.000001968 -0.000000464 30 6 -0.000000043 0.000001122 -0.000000483 31 6 -0.000000272 0.000001858 -0.000000234 32 1 0.000000262 -0.000001285 -0.000001980 33 1 0.000000089 -0.000001411 0.000001337 34 1 0.000000224 -0.000002392 0.000000832 35 1 -0.000000090 0.000001929 -0.000002262 36 1 -0.000000019 0.000001432 -0.000002691 37 1 0.000000142 0.000000675 -0.000003798 38 1 -0.000000262 0.000001387 0.000001682 39 1 -0.000000349 0.000002678 0.000000616 40 1 0.000000222 -0.000001486 -0.000000756 41 1 -0.000000404 0.000003200 0.000000516 42 1 0.000000119 -0.000002947 0.000003230 43 1 0.000000503 -0.000003457 -0.000001857 44 1 -0.000000442 0.000001010 0.000005641 45 1 0.000000352 -0.000002323 -0.000001484 46 1 -0.000000188 0.000001870 -0.000000631 47 1 0.000000170 -0.000001060 -0.000001003 48 1 -0.000000369 0.000003154 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005641 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000028 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 112 DE= 5.91D-12 DEPred=-2.43D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00042 0.00184 0.00274 0.00310 0.00478 Eigenvalues --- 0.00555 0.01000 0.01245 0.01497 0.01544 Eigenvalues --- 0.01815 0.01938 0.01969 0.02065 0.02092 Eigenvalues --- 0.02122 0.02140 0.02164 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02224 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02377 0.02472 Eigenvalues --- 0.02520 0.02878 0.03009 0.03935 0.04701 Eigenvalues --- 0.04883 0.04966 0.05550 0.05613 0.05668 Eigenvalues --- 0.05696 0.05881 0.06467 0.06889 0.07207 Eigenvalues --- 0.07496 0.08240 0.09082 0.09432 0.12402 Eigenvalues --- 0.13731 0.14671 0.15140 0.15475 0.15958 Eigenvalues --- 0.15995 0.16001 0.16006 0.16012 0.16044 Eigenvalues --- 0.16059 0.16118 0.16254 0.16873 0.17068 Eigenvalues --- 0.17815 0.18697 0.20582 0.21528 0.21971 Eigenvalues --- 0.22668 0.22844 0.23323 0.23851 0.24108 Eigenvalues --- 0.24271 0.24501 0.24928 0.24970 0.25012 Eigenvalues --- 0.25211 0.25869 0.26126 0.26705 0.27383 Eigenvalues --- 0.28643 0.29367 0.30316 0.30642 0.31655 Eigenvalues --- 0.31964 0.32939 0.33866 0.34456 0.34497 Eigenvalues --- 0.34549 0.34589 0.34806 0.35270 0.35416 Eigenvalues --- 0.35419 0.35446 0.35520 0.35592 0.35599 Eigenvalues --- 0.35702 0.35879 0.36017 0.36131 0.36514 Eigenvalues --- 0.36887 0.41248 0.41994 0.42612 0.42976 Eigenvalues --- 0.43069 0.44053 0.45455 0.45932 0.46274 Eigenvalues --- 0.46520 0.47174 0.47431 0.47679 0.47968 Eigenvalues --- 0.48931 0.49346 0.50100 0.50506 0.52200 Eigenvalues --- 0.53218 0.54319 0.56606 0.57421 0.61432 Eigenvalues --- 0.63386 0.65996 1.26849 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.45996806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42396 0.57604 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 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 -0.00000 1.89117 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.020102D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701382 2.561195 2 9 0 -3.564268 -1.136298 1.728145 3 9 0 -6.998725 -1.092925 -1.443936 4 8 0 -0.864810 0.296753 -1.249732 5 7 0 -2.135889 2.031927 0.742679 6 7 0 1.551021 -1.019911 0.226959 7 7 0 -1.833854 2.740142 -0.365701 8 7 0 -3.515684 3.729793 0.759751 9 7 0 8.659666 0.910938 -1.678110 10 6 0 -1.554961 -0.206879 -0.135088 11 6 0 -0.884065 -1.560073 0.255047 12 6 0 -1.434256 0.798758 1.032655 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801541 -2.504389 -0.945376 15 6 0 0.479743 -1.381702 0.865179 16 6 0 -3.962327 -0.899071 0.459797 17 6 0 -3.507829 -0.232052 -1.769785 18 6 0 2.650981 -0.965553 1.052781 19 6 0 -5.296979 -1.122471 0.166612 20 6 0 -4.838920 -0.442353 -2.115220 21 6 0 -3.140139 2.632428 1.397427 22 6 0 2.402170 -1.304281 2.359824 23 6 0 -5.712413 -0.884554 -1.134643 24 6 0 3.947836 -0.566669 0.488032 25 6 0 -2.691171 3.746060 -0.312329 26 6 0 5.110768 -0.517908 1.271246 27 6 0 4.033809 -0.223796 -0.869045 28 6 0 6.322880 -0.138946 0.720181 29 6 0 5.241062 0.156684 -1.431932 30 6 0 6.395027 0.201310 -0.638398 31 6 0 7.643423 0.592522 -1.211584 32 1 0 -1.525321 -2.012129 1.017946 33 1 0 -0.377109 1.029836 1.187020 34 1 0 -1.850469 0.392199 1.954317 35 1 0 -0.146617 -2.086719 -1.711479 36 1 0 -1.792530 -2.664962 -1.377570 37 1 0 -0.401292 -3.472334 -0.632995 38 1 0 -1.066615 1.250611 -1.305550 39 1 0 -2.801698 0.105738 -2.519910 40 1 0 -5.984014 -1.469541 0.929087 41 1 0 -5.197459 -0.269598 -3.123648 42 1 0 -3.552820 2.246301 2.319168 43 1 0 3.084786 -1.344052 3.196599 44 1 0 -2.712572 4.514152 -1.073345 45 1 0 5.075965 -0.779044 2.323670 46 1 0 3.135652 -0.260171 -1.475023 47 1 0 7.215958 -0.105107 1.334873 48 1 0 5.296519 0.420105 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057331 3.612348 6.180062 2.931923 0.000000 6 N 2.560017 5.332288 8.711795 3.122572 4.813833 7 N 5.913833 4.733425 6.521571 2.773213 1.349556 8 N 7.137528 4.961752 6.344007 4.780264 2.187893 9 N 9.346055 12.853728 15.787828 9.553867 11.120290 10 C 3.849577 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655252 2.960591 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917921 4.080693 6.375412 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968282 4.388140 5.656428 19 C 6.530143 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939222 3.806909 6.069620 4.199995 1.340827 22 C 1.710502 6.002135 10.143475 5.124974 5.859984 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635056 11.128192 5.189112 6.620367 25 C 7.055336 5.363138 6.576575 4.013981 2.087973 26 C 4.698443 8.709042 12.423473 6.536553 7.700329 27 C 4.972832 8.081388 11.081638 4.940887 6.763957 28 C 6.072931 9.988314 13.529916 7.465472 8.732924 29 C 6.289789 9.444138 12.303417 6.110196 7.916115 30 C 6.761423 10.323628 13.480228 7.286156 8.833746 31 C 8.185746 11.715083 14.740666 8.513458 10.076010 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258789 3.891393 7.434638 2.590950 2.072422 34 H 3.393686 2.307501 6.344939 3.353590 2.058699 35 H 4.382840 4.941119 6.928967 2.531788 5.190697 36 H 4.786442 3.888616 5.438766 3.106246 5.164700 37 H 3.829628 4.586553 7.060123 3.847237 5.932807 38 H 5.193107 4.597707 6.379753 0.976568 2.439066 39 H 6.457736 4.491118 4.495504 2.324085 3.846816 40 H 6.933467 2.569963 2.608202 5.837234 5.206063 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844867 3.433863 6.098003 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169393 6.683891 44 H 7.989776 6.364065 7.067373 4.607797 3.129209 45 H 4.428954 8.668098 12.652728 7.015650 7.900122 46 H 4.904739 7.477755 10.168582 4.045320 6.161255 47 H 6.771441 10.836573 14.517396 8.493556 9.611173 48 H 7.113938 9.933195 12.431477 6.284723 8.260910 6 7 8 9 10 6 N 0.000000 7 N 5.093783 0.000000 8 N 6.965275 2.252688 0.000000 9 N 7.608567 10.732305 12.732960 0.000000 10 C 3.230979 2.969158 4.488046 10.390815 0.000000 11 C 2.494435 4.447391 5.929826 10.046183 1.559950 12 C 3.587281 2.425707 3.605244 10.452181 1.545800 13 C 4.669463 3.409328 4.386217 11.829860 1.533406 14 C 3.018707 5.376505 7.009926 10.085425 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519585 4.296012 4.660027 12.929094 2.574573 17 C 5.495423 3.688846 4.700514 12.221407 2.546873 18 C 1.376535 5.988156 7.756282 6.861725 4.435828 19 C 6.849034 5.215014 5.202816 14.224124 3.864199 20 C 6.830134 4.713758 5.236718 13.573294 3.841973 21 C 6.059420 2.196954 1.323584 12.314945 3.594865 22 C 2.313965 6.459856 7.932410 7.769708 4.804973 23 C 7.391194 5.364039 5.450371 14.493992 4.329291 24 C 2.453225 6.715043 8.616122 5.392294 5.549640 25 C 6.403242 1.322767 1.352568 11.778998 4.116809 26 C 3.743573 7.843613 9.629136 4.830630 6.819564 27 C 2.828296 6.593008 8.676329 4.831227 5.636784 28 C 4.877500 8.717833 10.571947 3.509220 7.924423 29 C 4.213395 7.606941 9.708305 3.509466 6.928198 30 C 5.069972 8.615946 10.612597 2.590977 7.976356 31 C 6.464264 9.754311 11.758159 1.162663 9.295599 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973359 2.730970 4.162089 9.480844 2.159808 34 H 4.067918 3.300848 3.916562 11.132231 2.193589 35 H 2.788834 5.287388 7.161662 9.302563 2.828823 36 H 4.057098 5.499158 6.959188 11.051054 2.764485 37 H 3.250450 6.381108 7.969305 10.119600 3.498866 38 H 3.788914 1.921113 4.050895 9.739339 1.932030 39 H 5.268637 3.537997 4.939608 11.520409 2.709143 40 H 7.581022 6.051589 5.757985 15.063250 4.726869 41 H 7.571757 5.289484 5.822738 13.982244 4.712028 42 H 6.410513 3.226026 2.152651 12.919220 4.004111 43 H 3.358015 7.318719 8.674580 7.741256 5.824136 44 H 7.105974 2.102384 2.149524 11.944735 4.950609 45 H 4.108460 8.207496 9.828117 5.631447 7.095213 46 H 2.446426 5.910031 8.071821 5.650440 4.878537 47 H 5.844301 9.637765 11.410757 3.492092 8.893828 48 H 4.842047 7.791475 9.956072 3.492745 7.269652 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449985 5.905586 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571905 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938461 5.579240 7.045051 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680410 8.326427 6.619284 4.728364 27 C 5.218688 5.878930 7.078314 5.346732 4.120639 28 C 7.360435 7.819852 9.434188 7.689394 5.975594 29 C 6.581059 7.144671 8.348171 6.620506 5.505771 30 C 7.542274 8.027891 9.448892 7.694520 6.305336 31 C 8.916430 9.353256 10.749412 8.998841 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124553 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919242 6.387162 5.615875 43 H 4.944812 5.449406 7.188716 5.797058 3.496168 44 H 6.481071 4.457969 5.010572 7.275187 6.979244 45 H 6.356977 6.821961 8.582131 6.943238 4.859594 46 H 4.565196 5.319195 6.248892 4.562733 3.713251 47 H 8.300200 8.702558 10.410475 8.673891 6.872183 48 H 7.043917 7.602988 8.609004 6.935619 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286220 6.826517 4.501792 4.967779 22 C 6.654405 7.289132 1.372955 8.007505 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797221 1.469654 9.267084 9.165122 25 C 4.877424 4.314683 7.252684 5.542763 5.040442 26 C 9.117279 9.143840 2.509713 10.483650 10.510478 27 C 8.133880 7.595243 2.481094 9.431003 8.962480 28 C 10.316543 10.141570 3.778457 11.674540 11.520301 29 C 9.454926 8.764038 3.760549 10.735078 10.120859 30 C 10.473378 9.976693 4.270777 11.794213 11.348872 31 C 11.819974 11.195622 5.699072 13.126105 12.557724 32 H 2.736681 3.856223 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628902 5.466149 5.742812 34 H 2.891524 4.123769 4.787412 4.167559 5.117465 35 H 4.548031 3.839393 4.089585 5.566258 4.988452 36 H 3.346984 3.002522 5.342227 4.128552 3.842474 37 H 4.527344 4.630583 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676727 4.781610 7.099781 4.361676 5.342912 43 H 7.572971 8.328511 2.219775 8.915375 9.581942 44 H 5.763281 4.862501 7.957090 6.323621 5.493069 45 H 9.229255 9.525602 2.744174 10.600416 10.868397 46 H 7.384648 6.650077 2.668756 8.634107 8.002303 47 H 11.240560 11.164884 4.653918 12.608468 12.543404 48 H 9.804365 8.857218 4.628125 11.028207 10.178709 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829471 2.537077 9.800742 0.000000 25 C 2.089262 7.654311 5.589874 7.957175 0.000000 26 C 8.832780 3.023224 11.093420 1.402930 9.031024 27 C 8.047388 3.775618 9.772205 1.402359 7.829116 28 C 9.883720 4.406632 12.200188 2.424391 9.869776 29 C 9.185811 4.956929 11.006870 2.425270 8.778238 30 C 10.048598 5.215271 12.166161 2.801318 9.758616 31 C 11.280664 6.619936 13.437486 4.229631 10.842385 32 H 4.931892 4.210330 4.841157 5.685562 6.023752 33 H 3.201080 3.814179 6.125396 4.662892 3.870504 34 H 2.644239 4.596457 5.107482 6.057208 4.134350 35 H 6.395062 4.866625 5.723288 4.890087 6.515650 36 H 6.130172 5.780578 4.312116 6.390236 6.560755 37 H 6.992283 4.638623 5.929271 5.349253 7.579683 38 H 3.676277 5.656403 5.115817 5.627092 3.138940 39 H 4.673782 7.271877 3.372226 7.419977 4.258823 40 H 5.013294 8.508959 2.162165 9.982552 6.291774 41 H 5.752777 9.428329 2.144642 9.837119 5.505498 42 H 1.081205 6.933267 5.137597 8.217403 3.149046 43 H 7.602573 1.080620 9.816390 2.947119 8.460703 44 H 3.135031 8.473571 6.176474 8.521367 1.081467 45 H 8.944296 2.725135 11.329614 2.165027 9.367682 46 H 7.483559 4.041561 8.876597 2.146432 7.166144 47 H 10.711992 5.065679 13.185175 3.407462 10.756207 48 H 9.546102 5.899337 11.167648 3.408631 8.920555 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074140 7.515956 8.388964 33 H 5.702578 5.025454 6.817172 6.259804 7.062608 34 H 7.053630 6.555574 8.283046 7.862059 8.645625 35 H 6.244831 4.653616 7.180612 5.842781 7.012823 36 H 7.699454 6.337517 8.754496 7.578659 8.706204 37 H 6.537398 5.502622 7.626077 6.756052 7.725649 38 H 6.922975 5.327169 7.787110 6.403080 7.564537 39 H 8.795960 7.039752 9.685865 8.116174 9.387703 40 H 11.140774 10.253874 12.380378 11.585394 12.589258 41 H 11.208759 9.502717 12.145381 10.583305 11.865241 42 H 9.154056 8.592032 10.284727 9.786195 10.577753 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592882 8.246426 10.320245 9.076145 10.086533 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382927 3.255846 0.000000 34 H 10.009848 2.600636 1.779359 0.000000 35 H 8.253058 3.058782 4.262316 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522285 1.776201 37 H 9.031903 2.474115 4.856190 4.871233 1.774238 38 H 8.735369 4.031689 2.595585 3.460929 3.485533 39 H 10.537990 4.316355 4.524811 4.583187 3.536931 40 H 13.947817 4.492464 6.144168 4.647941 6.436513 41 H 13.011053 5.802913 6.595920 6.117682 5.550418 42 H 11.855676 4.892664 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653866 5.377228 5.923069 44 H 11.074517 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856623 7.034467 6.728135 46 H 4.595268 5.568566 4.592393 6.086655 3.763706 47 H 2.674669 8.952494 7.678842 9.101161 8.210637 48 H 2.674656 8.044177 6.784520 8.412408 6.042094 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282044 4.762393 2.499009 4.299208 42 H 6.394138 7.165904 4.506794 5.344424 4.653010 43 H 6.815867 5.598939 6.650996 8.332530 9.348823 44 H 7.244219 8.325857 3.662485 4.640540 7.107507 45 H 8.026960 6.782037 7.417683 9.289815 11.168920 46 H 5.484478 4.851493 4.468806 6.039686 9.508450 47 H 9.750029 8.557641 8.798342 10.735792 13.276505 48 H 7.809858 7.144094 6.524203 8.104401 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473564 7.597259 0.000000 44 H 5.767380 4.166331 9.282259 0.000000 45 H 11.639417 9.143777 2.246337 10.010941 0.000000 46 H 8.494633 8.087889 4.795981 7.560240 4.296988 47 H 13.190845 11.066370 4.697615 11.212172 2.451832 48 H 10.536123 10.232550 6.345081 9.104583 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968121997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2842 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 66. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3435 3161. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000445 -0.000002905 -0.000001941 2 9 0.000000305 -0.000002223 -0.000000709 3 9 -0.000000138 0.000001164 -0.000000189 4 8 -0.000000195 0.000001330 0.000000557 5 7 -0.000000083 -0.000000980 0.000002758 6 7 0.000000077 -0.000000165 -0.000001253 7 7 -0.000000219 0.000000264 0.000003432 8 7 -0.000000108 -0.000001157 0.000004863 9 7 -0.000000334 0.000002461 -0.000000007 10 6 0.000000000 0.000000004 0.000000094 11 6 0.000000131 -0.000000356 -0.000001551 12 6 0.000000085 -0.000001315 0.000001222 13 6 -0.000000047 0.000000327 -0.000000005 14 6 0.000000040 0.000001009 -0.000002644 15 6 0.000000219 -0.000000973 -0.000001544 16 6 0.000000127 -0.000000804 -0.000000382 17 6 -0.000000213 0.000001759 0.000000335 18 6 0.000000199 -0.000001041 -0.000001374 19 6 0.000000092 -0.000000558 -0.000000452 20 6 -0.000000260 0.000002070 0.000000252 21 6 -0.000000005 -0.000001823 0.000003563 22 6 0.000000407 -0.000002566 -0.000001698 23 6 -0.000000101 0.000000892 -0.000000120 24 6 0.000000101 -0.000000313 -0.000001088 25 6 -0.000000323 0.000000175 0.000004745 26 6 0.000000171 -0.000001141 -0.000001180 27 6 -0.000000105 0.000001233 -0.000000682 28 6 0.000000098 -0.000000436 -0.000000845 29 6 -0.000000280 0.000001957 -0.000000446 30 6 -0.000000164 0.000001124 -0.000000513 31 6 -0.000000047 0.000001916 -0.000000328 32 1 0.000000271 -0.000001285 -0.000001981 33 1 0.000000091 -0.000001397 0.000001334 34 1 0.000000241 -0.000002365 0.000000787 35 1 -0.000000101 0.000001919 -0.000002248 36 1 -0.000000012 0.000001432 -0.000002689 37 1 0.000000141 0.000000673 -0.000003799 38 1 -0.000000266 0.000001406 0.000001680 39 1 -0.000000348 0.000002659 0.000000603 40 1 0.000000219 -0.000001473 -0.000000757 41 1 -0.000000411 0.000003195 0.000000498 42 1 0.000000181 -0.000002886 0.000003125 43 1 0.000000526 -0.000003467 -0.000001837 44 1 -0.000000447 0.000001023 0.000005615 45 1 0.000000369 -0.000002341 -0.000001466 46 1 -0.000000178 0.000001872 -0.000000609 47 1 0.000000205 -0.000001063 -0.000000990 48 1 -0.000000357 0.000003173 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 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 0.000000019 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 113 DE= -4.46D-11 DEPred=-4.02D-12 R= 1.11D+01 Trust test= 1.11D+01 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00045 0.00186 0.00277 0.00311 0.00483 Eigenvalues --- 0.00559 0.01001 0.01240 0.01501 0.01541 Eigenvalues --- 0.01816 0.01930 0.01970 0.02065 0.02093 Eigenvalues --- 0.02122 0.02140 0.02165 0.02176 0.02189 Eigenvalues --- 0.02211 0.02215 0.02224 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02377 0.02472 Eigenvalues --- 0.02520 0.02884 0.02996 0.03942 0.04731 Eigenvalues --- 0.04894 0.04966 0.05548 0.05611 0.05661 Eigenvalues --- 0.05671 0.05877 0.06508 0.06889 0.07176 Eigenvalues --- 0.07488 0.08245 0.09082 0.09433 0.12386 Eigenvalues --- 0.13732 0.14607 0.15123 0.15483 0.15955 Eigenvalues --- 0.15995 0.16001 0.16006 0.16012 0.16044 Eigenvalues --- 0.16060 0.16118 0.16254 0.16872 0.17089 Eigenvalues --- 0.17842 0.18671 0.20625 0.21455 0.21968 Eigenvalues --- 0.22648 0.22813 0.23323 0.23880 0.24096 Eigenvalues --- 0.24262 0.24501 0.24924 0.24969 0.25010 Eigenvalues --- 0.25212 0.25863 0.26077 0.26705 0.27389 Eigenvalues --- 0.28621 0.29374 0.30172 0.30705 0.31669 Eigenvalues --- 0.31958 0.32918 0.33846 0.34456 0.34495 Eigenvalues --- 0.34550 0.34585 0.34802 0.35278 0.35415 Eigenvalues --- 0.35417 0.35445 0.35518 0.35586 0.35600 Eigenvalues --- 0.35714 0.35884 0.36024 0.36128 0.36504 Eigenvalues --- 0.36869 0.41289 0.42006 0.42571 0.42948 Eigenvalues --- 0.43058 0.43991 0.45408 0.45933 0.46265 Eigenvalues --- 0.46500 0.47165 0.47434 0.47676 0.47972 Eigenvalues --- 0.48944 0.49323 0.50129 0.50523 0.52248 Eigenvalues --- 0.53180 0.54350 0.56589 0.57406 0.61399 Eigenvalues --- 0.63387 0.65902 1.26917 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-7.88583156D-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: 0.59112 0.40888 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.635238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701392 2.561193 2 9 0 -3.564267 -1.136293 1.728147 3 9 0 -6.998728 -1.092921 -1.443929 4 8 0 -0.864810 0.296748 -1.249736 5 7 0 -2.135884 2.031927 0.742676 6 7 0 1.551020 -1.019912 0.226958 7 7 0 -1.833851 2.740140 -0.365707 8 7 0 -3.515676 3.729795 0.759749 9 7 0 8.659663 0.910951 -1.678104 10 6 0 -1.554961 -0.206881 -0.135090 11 6 0 -0.884066 -1.560076 0.255046 12 6 0 -1.434252 0.798757 1.032651 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801543 -2.504393 -0.945377 15 6 0 0.479742 -1.381706 0.865177 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507831 -0.232054 -1.769785 18 6 0 2.650980 -0.965556 1.052780 19 6 0 -5.296980 -1.122466 0.166616 20 6 0 -4.838923 -0.442354 -2.115217 21 6 0 -3.140131 2.632431 1.397426 22 6 0 2.402169 -1.304289 2.359823 23 6 0 -5.712415 -0.884551 -1.134638 24 6 0 3.947835 -0.566670 0.488033 25 6 0 -2.691166 3.746059 -0.312333 26 6 0 5.110766 -0.517909 1.271247 27 6 0 4.033807 -0.223793 -0.869043 28 6 0 6.322878 -0.138944 0.720183 29 6 0 5.241060 0.156690 -1.431929 30 6 0 6.395025 0.201316 -0.638395 31 6 0 7.643420 0.592532 -1.211579 32 1 0 -1.525323 -2.012131 1.017944 33 1 0 -0.377104 1.029834 1.187014 34 1 0 -1.850465 0.392199 1.954314 35 1 0 -0.146618 -2.086723 -1.711480 36 1 0 -1.792532 -2.664964 -1.377572 37 1 0 -0.401296 -3.472338 -0.632995 38 1 0 -1.066614 1.250606 -1.305555 39 1 0 -2.801700 0.105733 -2.519911 40 1 0 -5.984014 -1.469534 0.929094 41 1 0 -5.197462 -0.269600 -3.123645 42 1 0 -3.552810 2.246306 2.319168 43 1 0 3.084786 -1.344063 3.196597 44 1 0 -2.712568 4.514150 -1.073351 45 1 0 5.075963 -0.779047 2.323670 46 1 0 3.135651 -0.260168 -1.475021 47 1 0 7.215956 -0.105105 1.334876 48 1 0 5.296517 0.420114 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596237 4.267138 6.292363 0.000000 5 N 5.057335 3.612347 6.180062 2.931923 0.000000 6 N 2.560017 5.332286 8.711796 3.122572 4.813828 7 N 5.913839 4.733423 6.521569 2.773213 1.349556 8 N 7.137532 4.961751 6.344008 4.780264 2.187893 9 N 9.346055 12.853724 15.787829 9.553865 11.120278 10 C 3.849579 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016270 4.302254 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249065 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388141 5.656424 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939225 3.806908 6.069622 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124977 5.859985 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635053 11.128192 5.189112 6.620361 25 C 7.055341 5.363136 6.576574 4.013981 2.087973 26 C 4.698443 8.709039 12.423472 6.536554 7.700323 27 C 4.972832 8.081385 11.081639 4.940885 6.763948 28 C 6.072931 9.988310 13.529916 7.465472 8.732916 29 C 6.289789 9.444134 12.303418 6.110194 7.916105 30 C 6.761423 10.323624 13.480228 7.286155 8.833736 31 C 8.185746 11.715079 14.740666 8.513456 10.075999 32 H 2.767335 2.329973 6.071567 3.302965 4.099142 33 H 3.258795 3.891393 7.434639 2.590950 2.072422 34 H 3.393688 2.307501 6.344939 3.353590 2.058699 35 H 4.382838 4.941121 6.928971 2.531787 5.190697 36 H 4.786441 3.888620 5.438768 3.106244 5.164700 37 H 3.829624 4.586555 7.060124 3.847237 5.932807 38 H 5.193111 4.597706 6.379752 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324085 3.846817 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442309 42 H 5.844869 3.433862 6.098006 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169396 6.683893 44 H 7.989782 6.364063 7.067372 4.607797 3.129209 45 H 4.428954 8.668094 12.652727 7.015651 7.900117 46 H 4.904739 7.477752 10.168583 4.045318 6.161246 47 H 6.771441 10.836568 14.517395 8.493556 9.611166 48 H 7.113938 9.933191 12.431478 6.284720 8.260899 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608567 10.732295 12.732945 0.000000 10 C 3.230977 2.969157 4.488046 10.390812 0.000000 11 C 2.494435 4.447390 5.929826 10.046183 1.559950 12 C 3.587276 2.425707 3.605244 10.452172 1.545800 13 C 4.669462 3.409327 4.386218 11.829858 1.533406 14 C 3.018709 5.376504 7.009927 10.085429 2.550052 15 C 1.298405 4.884403 6.488599 8.867675 2.553578 16 C 5.519584 4.296010 4.660026 12.929092 2.574573 17 C 5.495423 3.688846 4.700516 12.221406 2.546873 18 C 1.376535 5.988155 7.756278 6.861725 4.435828 19 C 6.849033 5.215013 5.202816 14.224122 3.864199 20 C 6.830134 4.713758 5.236721 13.573294 3.841973 21 C 6.059414 2.196954 1.323584 12.314931 3.594866 22 C 2.313965 6.459859 7.932410 7.769708 4.804974 23 C 7.391194 5.364037 5.450372 14.493992 4.329291 24 C 2.453224 6.715039 8.616115 5.392294 5.549639 25 C 6.403239 1.322767 1.352568 11.778985 4.116809 26 C 3.743573 7.843609 9.629129 4.830630 6.819563 27 C 2.828296 6.593001 8.676319 4.831228 5.636781 28 C 4.877500 8.717827 10.571937 3.509220 7.924421 29 C 4.213395 7.606932 9.708293 3.509466 6.928194 30 C 5.069972 8.615938 10.612585 2.590977 7.976353 31 C 6.464264 9.754301 11.758145 1.162663 9.295596 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973353 2.730970 4.162088 9.480833 2.159808 34 H 4.067913 3.300848 3.916562 11.132221 2.193589 35 H 2.788836 5.287388 7.161663 9.302567 2.828823 36 H 4.057099 5.499157 6.959189 11.051057 2.764484 37 H 3.250454 6.381108 7.969305 10.119607 3.498866 38 H 3.788913 1.921113 4.050896 9.739334 1.932030 39 H 5.268637 3.537997 4.939611 11.520410 2.709143 40 H 7.581021 6.051587 5.757985 15.063248 4.726869 41 H 7.571758 5.289484 5.822741 13.982246 4.712028 42 H 6.410507 3.226026 2.152651 12.919205 4.004111 43 H 3.358015 7.318723 8.674581 7.741256 5.824137 44 H 7.105972 2.102384 2.149524 11.944723 4.950608 45 H 4.108460 8.207494 9.828111 5.631447 7.095212 46 H 2.446426 5.910023 8.071812 5.650440 4.878534 47 H 5.844301 9.637759 11.410747 3.492092 8.893826 48 H 4.842047 7.791464 9.956058 3.492745 7.269648 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449981 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938461 5.579235 7.045050 5.325976 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680404 8.326425 6.619285 4.728364 27 C 5.218688 5.878922 7.078313 5.346735 4.120639 28 C 7.360435 7.819846 9.434186 7.689396 5.975594 29 C 6.581059 7.144662 8.348169 6.620510 5.505771 30 C 7.542274 8.027883 9.448890 7.694523 6.305336 31 C 8.916430 9.353247 10.749411 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615873 43 H 4.944812 5.449407 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821957 8.582130 6.943239 4.859594 46 H 4.565196 5.319188 6.248891 4.562736 3.713251 47 H 8.300200 8.702552 10.410473 8.673893 6.872183 48 H 7.043917 7.602979 8.609002 6.935622 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286222 6.826512 4.501793 4.967782 22 C 6.654404 7.289132 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797222 1.469654 9.267082 9.165123 25 C 4.877423 4.314684 7.252682 5.542761 5.040442 26 C 9.117277 9.143840 2.509713 10.483648 10.510479 27 C 8.133878 7.595243 2.481094 9.431002 8.962481 28 C 10.316541 10.141570 3.778457 11.674538 11.520302 29 C 9.454924 8.764038 3.760549 10.735077 10.120860 30 C 10.473376 9.976693 4.270777 11.794211 11.348872 31 C 11.819972 11.195622 5.699072 13.126104 12.557725 32 H 2.736680 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123769 4.787407 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128555 3.842475 37 H 4.527345 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676729 4.781613 7.099775 4.361678 5.342916 43 H 7.572970 8.328512 2.219775 8.915374 9.581942 44 H 5.763279 4.862502 7.957089 6.323619 5.493069 45 H 9.229253 9.525603 2.744174 10.600414 10.868397 46 H 7.384647 6.650077 2.668756 8.634106 8.002304 47 H 11.240557 11.164884 4.653918 12.608466 12.543404 48 H 9.804363 8.857218 4.628125 11.028206 10.178710 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829464 2.537077 9.800741 0.000000 25 C 2.089262 7.654313 5.589873 7.957170 0.000000 26 C 8.832772 3.023224 11.093419 1.402929 9.031019 27 C 8.047378 3.775618 9.772205 1.402359 7.829107 28 C 9.883709 4.406632 12.200187 2.424391 9.869768 29 C 9.185799 4.956929 11.006870 2.425270 8.778228 30 C 10.048586 5.215271 12.166160 2.801318 9.758606 31 C 11.280650 6.619936 13.437486 4.229632 10.842373 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814180 6.125396 4.662885 3.870505 34 H 2.644239 4.596455 5.107483 6.057201 4.134350 35 H 6.395063 4.866624 5.723291 4.890089 6.515650 36 H 6.130173 5.780577 4.312119 6.390237 6.560755 37 H 6.992284 4.638622 5.929272 5.349257 7.579683 38 H 3.676277 5.656407 5.115816 5.627091 3.138940 39 H 4.673785 7.271878 3.372226 7.419978 4.258825 40 H 5.013294 8.508957 2.162165 9.982550 6.291772 41 H 5.752780 9.428329 2.144642 9.837120 5.505499 42 H 1.081205 6.933264 5.137600 8.217394 3.149046 43 H 7.602573 1.080620 9.816389 2.947119 8.460707 44 H 3.135031 8.473574 6.176473 8.521362 1.081467 45 H 8.944290 2.725135 11.329613 2.165027 9.367679 46 H 7.483550 4.041561 8.876597 2.146432 7.166135 47 H 10.711982 5.065679 13.185174 3.407462 10.756200 48 H 9.546089 5.899337 11.167648 3.408631 8.920543 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702571 5.025444 6.817164 6.259793 7.062598 34 H 7.053624 6.555566 8.283038 7.862050 8.645616 35 H 6.244833 4.653619 7.180614 5.842785 7.012826 36 H 7.699455 6.337520 8.754498 7.578662 8.706207 37 H 6.537401 5.502627 7.626082 6.756058 7.725655 38 H 6.922975 5.327166 7.787108 6.403076 7.564534 39 H 8.795961 7.039752 9.685866 8.116175 9.387704 40 H 11.140772 10.253873 12.380375 11.585392 12.589256 41 H 11.208760 9.502719 12.145383 10.583307 11.865243 42 H 9.154046 8.592022 10.284716 9.786183 10.577740 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592878 8.246419 10.320238 9.076135 10.086524 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382917 3.255847 0.000000 34 H 10.009838 2.600637 1.779359 0.000000 35 H 8.253061 3.058782 4.262314 4.741962 0.000000 36 H 9.983789 2.497216 4.715090 4.522286 1.776201 37 H 9.031910 2.474114 4.856189 4.871233 1.774238 38 H 8.735365 4.031689 2.595585 3.460929 3.485533 39 H 10.537990 4.316353 4.524812 4.583187 3.536931 40 H 13.947815 4.492464 6.144168 4.647941 6.436516 41 H 13.011054 5.802911 6.595920 6.117683 5.550420 42 H 11.855662 4.892665 3.584227 2.543385 6.828133 43 H 6.630502 5.142562 4.653868 5.377227 5.923068 44 H 11.074506 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856619 7.034461 6.728136 46 H 4.595268 5.568566 4.592383 6.086647 3.763709 47 H 2.674670 8.952494 7.678835 9.101153 8.210639 48 H 2.674656 8.044177 6.784508 8.412398 6.042098 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703721 2.407471 0.000000 40 H 4.931356 6.133359 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394140 7.165905 4.506795 5.344427 4.653012 43 H 6.815866 5.598937 6.651000 8.332532 9.348820 44 H 7.244218 8.325857 3.662485 4.640541 7.107504 45 H 8.026961 6.782039 7.417683 9.289817 11.168917 46 H 5.484481 4.851498 4.468802 6.039686 9.508450 47 H 9.750031 8.557646 8.798340 10.735793 13.276503 48 H 7.809862 7.144101 6.524197 8.104401 11.935762 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473565 7.597257 0.000000 44 H 5.767380 4.166331 9.282264 0.000000 45 H 11.639418 9.143769 2.246337 10.010939 0.000000 46 H 8.494635 8.087879 4.795981 7.560232 4.296988 47 H 13.190846 11.066358 4.697615 11.212165 2.451832 48 H 10.536125 10.232537 6.345081 9.104571 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969364755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2221 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2688. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000437 -0.000002884 -0.000001916 2 9 0.000000302 -0.000002235 -0.000000710 3 9 -0.000000125 0.000001155 -0.000000196 4 8 -0.000000193 0.000001344 0.000000569 5 7 0.000000000 -0.000001034 0.000002690 6 7 0.000000106 -0.000000208 -0.000001232 7 7 -0.000000210 0.000000291 0.000003499 8 7 -0.000000131 -0.000001130 0.000004784 9 7 -0.000000391 0.000002419 0.000000013 10 6 -0.000000000 0.000000033 0.000000070 11 6 0.000000148 -0.000000381 -0.000001540 12 6 0.000000084 -0.000001293 0.000001214 13 6 -0.000000034 0.000000325 0.000000011 14 6 0.000000036 0.000001007 -0.000002642 15 6 0.000000217 -0.000000961 -0.000001562 16 6 0.000000121 -0.000000811 -0.000000367 17 6 -0.000000239 0.000001775 0.000000308 18 6 0.000000221 -0.000001034 -0.000001396 19 6 0.000000093 -0.000000574 -0.000000457 20 6 -0.000000261 0.000002074 0.000000260 21 6 -0.000000034 -0.000001800 0.000003533 22 6 0.000000423 -0.000002530 -0.000001729 23 6 -0.000000098 0.000000895 -0.000000131 24 6 0.000000115 -0.000000313 -0.000001056 25 6 -0.000000336 0.000000169 0.000004799 26 6 0.000000095 -0.000001140 -0.000001210 27 6 -0.000000156 0.000001207 -0.000000591 28 6 0.000000061 -0.000000499 -0.000000632 29 6 -0.000000453 0.000001941 -0.000000577 30 6 -0.000000274 0.000001071 -0.000000440 31 6 0.000000306 0.000002041 -0.000000487 32 1 0.000000266 -0.000001284 -0.000001982 33 1 0.000000088 -0.000001399 0.000001335 34 1 0.000000231 -0.000002376 0.000000807 35 1 -0.000000099 0.000001922 -0.000002252 36 1 -0.000000015 0.000001430 -0.000002690 37 1 0.000000141 0.000000676 -0.000003800 38 1 -0.000000265 0.000001400 0.000001682 39 1 -0.000000350 0.000002675 0.000000610 40 1 0.000000220 -0.000001484 -0.000000759 41 1 -0.000000408 0.000003200 0.000000507 42 1 0.000000156 -0.000002916 0.000003157 43 1 0.000000514 -0.000003460 -0.000001841 44 1 -0.000000442 0.000001018 0.000005627 45 1 0.000000378 -0.000002323 -0.000001491 46 1 -0.000000159 0.000001879 -0.000000619 47 1 0.000000242 -0.000001052 -0.000001000 48 1 -0.000000326 0.000003177 -0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001525 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 0.000000043 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 114 DE= 2.27D-11 DEPred=-1.64D-12 R=-1.39D+01 Trust test=-1.39D+01 RLast= 1.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 0 Eigenvalues --- 0.00043 0.00182 0.00271 0.00310 0.00482 Eigenvalues --- 0.00552 0.01001 0.01243 0.01497 0.01542 Eigenvalues --- 0.01815 0.01936 0.01969 0.02065 0.02093 Eigenvalues --- 0.02122 0.02140 0.02165 0.02176 0.02190 Eigenvalues --- 0.02209 0.02215 0.02224 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02378 0.02473 Eigenvalues --- 0.02521 0.02879 0.03016 0.03941 0.04736 Eigenvalues --- 0.04879 0.04965 0.05550 0.05613 0.05667 Eigenvalues --- 0.05694 0.05880 0.06463 0.06897 0.07185 Eigenvalues --- 0.07515 0.08237 0.09067 0.09434 0.12404 Eigenvalues --- 0.13726 0.14663 0.15179 0.15478 0.15952 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16045 Eigenvalues --- 0.16065 0.16117 0.16256 0.16874 0.17073 Eigenvalues --- 0.17802 0.18697 0.20728 0.21517 0.21972 Eigenvalues --- 0.22668 0.22833 0.23322 0.23860 0.24112 Eigenvalues --- 0.24268 0.24504 0.24931 0.24971 0.25012 Eigenvalues --- 0.25217 0.25862 0.26109 0.26715 0.27386 Eigenvalues --- 0.28650 0.29383 0.30087 0.30776 0.31674 Eigenvalues --- 0.31954 0.32959 0.33830 0.34456 0.34495 Eigenvalues --- 0.34551 0.34582 0.34803 0.35286 0.35414 Eigenvalues --- 0.35417 0.35444 0.35518 0.35589 0.35600 Eigenvalues --- 0.35723 0.35885 0.36024 0.36137 0.36496 Eigenvalues --- 0.36873 0.41360 0.42073 0.42640 0.42975 Eigenvalues --- 0.43072 0.44057 0.45412 0.45934 0.46249 Eigenvalues --- 0.46485 0.47167 0.47419 0.47679 0.47972 Eigenvalues --- 0.48944 0.49319 0.50396 0.50484 0.52225 Eigenvalues --- 0.53186 0.54353 0.56603 0.57453 0.61428 Eigenvalues --- 0.63382 0.65937 1.26967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.94872358D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56040 0.43960 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000904 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 0.00000 -0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 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0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000009 0.000004 NO Predicted change in Energy=-3.557324D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701375 2.561198 2 9 0 -3.564270 -1.136299 1.728144 3 9 0 -6.998723 -1.092929 -1.443941 4 8 0 -0.864809 0.296756 -1.249729 5 7 0 -2.135892 2.031928 0.742681 6 7 0 1.551022 -1.019910 0.226960 7 7 0 -1.833856 2.740144 -0.365698 8 7 0 -3.515691 3.729791 0.759751 9 7 0 8.659668 0.910929 -1.678115 10 6 0 -1.554961 -0.206877 -0.135086 11 6 0 -0.884064 -1.560071 0.255050 12 6 0 -1.434259 0.798759 1.032657 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801540 -2.504387 -0.945374 15 6 0 0.479743 -1.381698 0.865181 16 6 0 -3.962327 -0.899073 0.459796 17 6 0 -3.507828 -0.232051 -1.769786 18 6 0 2.650982 -0.965550 1.052781 19 6 0 -5.296979 -1.122474 0.166608 20 6 0 -4.838918 -0.442354 -2.115222 21 6 0 -3.140145 2.632427 1.397427 22 6 0 2.402170 -1.304275 2.359826 23 6 0 -5.712411 -0.884556 -1.134646 24 6 0 3.947837 -0.566669 0.488032 25 6 0 -2.691175 3.746061 -0.312327 26 6 0 5.110770 -0.517913 1.271244 27 6 0 4.033809 -0.223793 -0.869044 28 6 0 6.322883 -0.138953 0.720178 29 6 0 5.241062 0.156685 -1.431933 30 6 0 6.395029 0.201306 -0.638400 31 6 0 7.643425 0.592516 -1.211587 32 1 0 -1.525320 -2.012128 1.017948 33 1 0 -0.377112 1.029839 1.187023 34 1 0 -1.850473 0.392199 1.954319 35 1 0 -0.146616 -2.086716 -1.711477 36 1 0 -1.792529 -2.664961 -1.377568 37 1 0 -0.401290 -3.472332 -0.632992 38 1 0 -1.066614 1.250613 -1.305546 39 1 0 -2.801695 0.105740 -2.519909 40 1 0 -5.984014 -1.469545 0.929083 41 1 0 -5.197455 -0.269598 -3.123650 42 1 0 -3.552828 2.246298 2.319166 43 1 0 3.084787 -1.344043 3.196600 44 1 0 -2.712575 4.514153 -1.073343 45 1 0 5.075968 -0.779051 2.323667 46 1 0 3.135651 -0.260164 -1.475021 47 1 0 7.215962 -0.105118 1.334869 48 1 0 5.296518 0.420108 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596231 4.267138 6.292363 0.000000 5 N 5.057329 3.612349 6.180062 2.931923 0.000000 6 N 2.560017 5.332289 8.711795 3.122572 4.813836 7 N 5.913830 4.733426 6.521572 2.773213 1.349556 8 N 7.137526 4.961752 6.344005 4.780263 2.187893 9 N 9.346056 12.853731 15.787828 9.553868 11.120298 10 C 3.849575 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655250 2.960591 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080691 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222218 1.350345 3.589080 3.734581 3.465061 17 C 6.249065 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656430 19 C 6.530144 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939221 3.806908 6.069618 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124972 5.859984 23 C 7.489819 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635058 11.128192 5.189112 6.620371 25 C 7.055334 5.363139 6.576575 4.013981 2.087973 26 C 4.698443 8.709045 12.423473 6.536554 7.700336 27 C 4.972832 8.081389 11.081636 4.940886 6.763959 28 C 6.072931 9.988317 13.529917 7.465473 8.732932 29 C 6.289789 9.444139 12.303415 6.110195 7.916119 30 C 6.761423 10.323630 13.480227 7.286157 8.833752 31 C 8.185746 11.715086 14.740665 8.513459 10.076017 32 H 2.767336 2.329972 6.071570 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393685 2.307501 6.344939 3.353590 2.058699 35 H 4.382841 4.941117 6.928965 2.531788 5.190698 36 H 4.786443 3.888614 5.438764 3.106248 5.164699 37 H 3.829630 4.586551 7.060122 3.847238 5.932807 38 H 5.193104 4.597707 6.379753 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324085 3.846815 40 H 6.933469 2.569963 2.608202 5.837234 5.206063 41 H 8.351480 5.192145 2.596894 4.754383 5.442307 42 H 5.844866 3.433861 6.098000 4.874749 2.130485 43 H 2.445343 6.812450 11.102921 6.169390 6.683891 44 H 7.989773 6.364065 7.067374 4.607797 3.129209 45 H 4.428954 8.668102 12.652729 7.015651 7.900130 46 H 4.904739 7.477755 10.168579 4.045318 6.161255 47 H 6.771441 10.836577 14.517397 8.493557 9.611182 48 H 7.113938 9.933195 12.431474 6.284723 8.260913 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732312 12.732971 0.000000 10 C 3.230980 2.969158 4.488045 10.390818 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587284 2.425706 3.605244 10.452188 1.545800 13 C 4.669463 3.409328 4.386216 11.829861 1.533406 14 C 3.018706 5.376505 7.009925 10.085423 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296013 4.660026 12.929096 2.574573 17 C 5.495423 3.688846 4.700512 12.221406 2.546873 18 C 1.376535 5.988158 7.756285 6.861726 4.435829 19 C 6.849035 5.215015 5.202815 14.224125 3.864199 20 C 6.830133 4.713759 5.236716 13.573293 3.841973 21 C 6.059423 2.196954 1.323584 12.314955 3.594865 22 C 2.313965 6.459855 7.932410 7.769709 4.804972 23 C 7.391194 5.364040 5.450369 14.493992 4.329291 24 C 2.453224 6.715046 8.616127 5.392294 5.549641 25 C 6.403245 1.322767 1.352568 11.779007 4.116809 26 C 3.743573 7.843618 9.629145 4.830630 6.819566 27 C 2.828296 6.593009 8.676332 4.831228 5.636784 28 C 4.877500 8.717839 10.571957 3.509220 7.924425 29 C 4.213395 7.606944 9.708310 3.509467 6.928198 30 C 5.069972 8.615951 10.612605 2.590977 7.976358 31 C 6.464264 9.754317 11.758169 1.162663 9.295601 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973363 2.730969 4.162089 9.480852 2.159808 34 H 4.067922 3.300848 3.916562 11.132238 2.193589 35 H 2.788833 5.287389 7.161661 9.302561 2.828823 36 H 4.057097 5.499159 6.959187 11.051052 2.764485 37 H 3.250448 6.381109 7.969304 10.119596 3.498866 38 H 3.788914 1.921113 4.050895 9.739341 1.932030 39 H 5.268636 3.537997 4.939606 11.520408 2.709143 40 H 7.581023 6.051590 5.757985 15.063252 4.726869 41 H 7.571756 5.289485 5.822736 13.982242 4.712028 42 H 6.410517 3.226026 2.152651 12.919231 4.004110 43 H 3.358015 7.318716 8.674580 7.741256 5.824135 44 H 7.105976 2.102384 2.149524 11.944744 4.950608 45 H 4.108460 8.207502 9.828127 5.631447 7.095215 46 H 2.446426 5.910030 8.071821 5.650440 4.878536 47 H 5.844301 9.637772 11.410769 3.492093 8.893830 48 H 4.842047 7.791477 9.956075 3.492745 7.269652 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449987 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431398 22 C 3.910863 4.571905 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579244 7.045052 5.325973 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680415 8.326428 6.619281 4.728363 27 C 5.218688 5.878932 7.078314 5.346731 4.120639 28 C 7.360435 7.819859 9.434189 7.689391 5.975594 29 C 6.581059 7.144675 8.348170 6.620505 5.505771 30 C 7.542274 8.027897 9.448892 7.694518 6.305336 31 C 8.916430 9.353262 10.749414 8.998840 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727011 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607363 6.464670 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919240 6.387161 5.615876 43 H 4.944812 5.449406 7.188716 5.797058 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979243 45 H 6.356977 6.821968 8.582133 6.943235 4.859594 46 H 4.565196 5.319196 6.248891 4.562733 3.713251 47 H 8.300200 8.702565 10.410477 8.673888 6.872184 48 H 7.043917 7.602991 8.609003 6.935618 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814385 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286218 6.826520 4.501791 4.967777 22 C 6.654406 7.289131 1.372955 8.007506 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797221 1.469653 9.267085 9.165122 25 C 4.877424 4.314682 7.252685 5.542763 5.040441 26 C 9.117281 9.143840 2.509713 10.483651 10.510478 27 C 8.133880 7.595241 2.481094 9.431002 8.962478 28 C 10.316545 10.141570 3.778457 11.674542 11.520301 29 C 9.454926 8.764037 3.760549 10.735078 10.120857 30 C 10.473379 9.976693 4.270777 11.794213 11.348871 31 C 11.819976 11.195622 5.699072 13.126106 12.557723 32 H 2.736681 3.856224 4.305583 3.967577 4.822953 33 H 4.135617 4.487368 3.628905 5.466149 5.742812 34 H 2.891524 4.123769 4.787416 4.167559 5.117465 35 H 4.548029 3.839391 4.089584 5.566256 4.988450 36 H 3.346982 3.002522 5.342227 4.128549 3.842474 37 H 4.527343 4.630583 4.294433 5.488986 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781608 7.099786 4.361673 5.342909 43 H 7.572972 8.328511 2.219775 8.915377 9.581942 44 H 5.763281 4.862501 7.957091 6.323621 5.493069 45 H 9.229258 9.525603 2.744174 10.600418 10.868398 46 H 7.384647 6.650074 2.668756 8.634105 8.002300 47 H 11.240563 11.164885 4.653918 12.608471 12.543404 48 H 9.804365 8.857216 4.628126 11.028206 10.178706 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039555 8.844995 0.000000 24 C 7.829477 2.537077 9.800742 0.000000 25 C 2.089262 7.654310 5.589874 7.957179 0.000000 26 C 8.832789 3.023224 11.093421 1.402929 9.031031 27 C 8.047391 3.775617 9.772203 1.402359 7.829118 28 C 9.883729 4.406632 12.200188 2.424391 9.869784 29 C 9.185816 4.956929 11.006868 2.425270 8.778242 30 C 10.048606 5.215271 12.166160 2.801318 9.758622 31 C 11.280673 6.619937 13.437486 4.229632 10.842393 32 H 4.931891 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814179 6.125396 4.662897 3.870504 34 H 2.644239 4.596459 5.107482 6.057213 4.134350 35 H 6.395062 4.866625 5.723285 4.890086 6.515650 36 H 6.130170 5.780578 4.312114 6.390234 6.560755 37 H 6.992282 4.638623 5.929270 5.349251 7.579683 38 H 3.676276 5.656401 5.115817 5.627092 3.138939 39 H 4.673780 7.271876 3.372226 7.419975 4.258822 40 H 5.013293 8.508961 2.162165 9.982553 6.291774 41 H 5.752775 9.428328 2.144642 9.837117 5.505497 42 H 1.081205 6.933269 5.137594 8.217409 3.149046 43 H 7.602573 1.080620 9.816390 2.947119 8.460702 44 H 3.135031 8.473569 6.176475 8.521370 1.081467 45 H 8.944307 2.725135 11.329616 2.165027 9.367690 46 H 7.483560 4.041561 8.876594 2.146432 7.166143 47 H 10.712004 5.065679 13.185176 3.407463 10.756217 48 H 9.546106 5.899337 11.167646 3.408631 8.920558 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702585 5.025458 6.817180 6.259809 7.062614 34 H 7.053637 6.555577 8.283053 7.862063 8.645630 35 H 6.244829 4.653615 7.180609 5.842780 7.012821 36 H 7.699452 6.337516 8.754494 7.578657 8.706202 37 H 6.537394 5.502620 7.626073 6.756050 7.725645 38 H 6.922977 5.327169 7.787112 6.403080 7.564539 39 H 8.795959 7.039749 9.685864 8.116172 9.387702 40 H 11.140776 10.253874 12.380380 11.585394 12.589259 41 H 11.208758 9.502715 12.145380 10.583302 11.865239 42 H 9.154066 8.592036 10.284738 9.786201 10.577761 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592888 8.246428 10.320252 9.076148 10.086539 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382935 3.255845 0.000000 34 H 10.009855 2.600635 1.779359 0.000000 35 H 8.253056 3.058782 4.262318 4.741962 0.000000 36 H 9.983784 2.497216 4.715091 4.522284 1.776201 37 H 9.031899 2.474115 4.856190 4.871233 1.774238 38 H 8.735371 4.031689 2.595585 3.460929 3.485534 39 H 10.537989 4.316356 4.524811 4.583187 3.536930 40 H 13.947819 4.492465 6.144168 4.647941 6.436510 41 H 13.011051 5.802914 6.595920 6.117682 5.550416 42 H 11.855686 4.892662 3.584228 2.543385 6.828131 43 H 6.630503 5.142563 4.653865 5.377229 5.923070 44 H 11.074525 6.955244 4.764881 5.186565 7.110755 45 H 4.579417 6.841227 5.856630 7.034474 6.728133 46 H 4.595268 5.568566 4.592395 6.086656 3.763706 47 H 2.674670 8.952494 7.678851 9.101169 8.210635 48 H 2.674656 8.044177 6.784524 8.412411 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816762 0.000000 39 H 3.162301 4.703722 2.407471 0.000000 40 H 4.931349 6.133355 6.047615 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394135 7.165903 4.506793 5.344422 4.653008 43 H 6.815867 5.598940 6.650993 8.332529 9.348825 44 H 7.244220 8.325857 3.662485 4.640539 7.107507 45 H 8.026958 6.782032 7.417685 9.289816 11.168923 46 H 5.484478 4.851493 4.468804 6.039682 9.508449 47 H 9.750027 8.557636 8.798345 10.735792 13.276508 48 H 7.809857 7.144092 6.524203 8.104398 11.935762 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473564 7.597261 0.000000 44 H 5.767380 4.166331 9.282257 0.000000 45 H 11.639417 9.143789 2.246337 10.010949 0.000000 46 H 8.494629 8.087890 4.795981 7.560238 4.296988 47 H 13.190844 11.066383 4.697615 11.212181 2.451832 48 H 10.536119 10.232555 6.345081 9.104585 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967381632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3558 3011. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000460 -0.000002888 -0.000001951 2 9 0.000000298 -0.000002223 -0.000000705 3 9 -0.000000133 0.000001164 -0.000000188 4 8 -0.000000194 0.000001331 0.000000562 5 7 -0.000000170 -0.000000931 0.000002838 6 7 0.000000088 -0.000000154 -0.000001277 7 7 -0.000000208 0.000000266 0.000003403 8 7 -0.000000156 -0.000001203 0.000004974 9 7 -0.000000265 0.000002487 -0.000000036 10 6 -0.000000009 -0.000000003 0.000000097 11 6 0.000000105 -0.000000350 -0.000001581 12 6 0.000000106 -0.000001323 0.000001211 13 6 -0.000000057 0.000000327 -0.000000026 14 6 0.000000035 0.000001000 -0.000002641 15 6 0.000000211 -0.000000994 -0.000001516 16 6 0.000000123 -0.000000809 -0.000000387 17 6 -0.000000194 0.000001761 0.000000353 18 6 0.000000173 -0.000001044 -0.000001341 19 6 0.000000098 -0.000000556 -0.000000451 20 6 -0.000000262 0.000002069 0.000000252 21 6 0.000000035 -0.000001850 0.000003531 22 6 0.000000390 -0.000002584 -0.000001673 23 6 -0.000000105 0.000000889 -0.000000116 24 6 0.000000096 -0.000000311 -0.000001116 25 6 -0.000000253 0.000000179 0.000004657 26 6 0.000000245 -0.000001127 -0.000001165 27 6 -0.000000034 0.000001265 -0.000000768 28 6 0.000000148 -0.000000362 -0.000001118 29 6 -0.000000035 0.000001962 -0.000000289 30 6 -0.000000058 0.000001163 -0.000000601 31 6 -0.000000500 0.000001769 -0.000000116 32 1 0.000000275 -0.000001285 -0.000001979 33 1 0.000000093 -0.000001396 0.000001332 34 1 0.000000238 -0.000002370 0.000000798 35 1 -0.000000097 0.000001923 -0.000002250 36 1 -0.000000010 0.000001432 -0.000002688 37 1 0.000000142 0.000000674 -0.000003800 38 1 -0.000000264 0.000001409 0.000001675 39 1 -0.000000354 0.000002662 0.000000606 40 1 0.000000220 -0.000001475 -0.000000760 41 1 -0.000000412 0.000003197 0.000000500 42 1 0.000000188 -0.000002868 0.000003092 43 1 0.000000529 -0.000003464 -0.000001837 44 1 -0.000000455 0.000001040 0.000005612 45 1 0.000000361 -0.000002343 -0.000001433 46 1 -0.000000205 0.000001863 -0.000000604 47 1 0.000000156 -0.000001067 -0.000000986 48 1 -0.000000385 0.000003154 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001525 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 0.000000033 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 115 DE= 1.18D-11 DEPred=-3.56D-12 R=-3.32D+00 Trust test=-3.32D+00 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 0 Eigenvalues --- 0.00044 0.00185 0.00276 0.00310 0.00487 Eigenvalues --- 0.00558 0.01001 0.01240 0.01501 0.01543 Eigenvalues --- 0.01816 0.01931 0.01969 0.02066 0.02094 Eigenvalues --- 0.02122 0.02140 0.02165 0.02176 0.02189 Eigenvalues --- 0.02211 0.02215 0.02224 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02379 0.02473 Eigenvalues --- 0.02521 0.02886 0.03008 0.03945 0.04713 Eigenvalues --- 0.04890 0.04966 0.05548 0.05612 0.05660 Eigenvalues --- 0.05675 0.05880 0.06498 0.06893 0.07174 Eigenvalues --- 0.07500 0.08242 0.09069 0.09433 0.12388 Eigenvalues --- 0.13720 0.14634 0.15145 0.15492 0.15952 Eigenvalues --- 0.15995 0.16001 0.16006 0.16012 0.16044 Eigenvalues --- 0.16061 0.16117 0.16259 0.16870 0.17086 Eigenvalues --- 0.17824 0.18681 0.20754 0.21462 0.21968 Eigenvalues --- 0.22651 0.22821 0.23324 0.23887 0.24101 Eigenvalues --- 0.24256 0.24502 0.24931 0.24973 0.25012 Eigenvalues --- 0.25221 0.25860 0.26092 0.26719 0.27390 Eigenvalues --- 0.28661 0.29392 0.30045 0.30818 0.31681 Eigenvalues --- 0.31960 0.32942 0.33808 0.34456 0.34494 Eigenvalues --- 0.34551 0.34581 0.34801 0.35282 0.35415 Eigenvalues --- 0.35417 0.35446 0.35518 0.35585 0.35601 Eigenvalues --- 0.35720 0.35890 0.36029 0.36145 0.36494 Eigenvalues --- 0.36841 0.41293 0.42001 0.42557 0.42960 Eigenvalues --- 0.43054 0.44022 0.45392 0.45947 0.46231 Eigenvalues --- 0.46514 0.47162 0.47441 0.47678 0.47971 Eigenvalues --- 0.48942 0.49321 0.50285 0.50510 0.52283 Eigenvalues --- 0.53145 0.54392 0.56585 0.57400 0.61342 Eigenvalues --- 0.63370 0.65911 1.26930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-9.17919530D-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= 4.36690506D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 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2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.743390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701409 2.561189 2 9 0 -3.564265 -1.136281 1.728153 3 9 0 -6.998733 -1.092914 -1.443915 4 8 0 -0.864811 0.296738 -1.249744 5 7 0 -2.135874 2.031927 0.742665 6 7 0 1.551018 -1.019915 0.226959 7 7 0 -1.833845 2.740134 -0.365721 8 7 0 -3.515660 3.729800 0.759739 9 7 0 8.659654 0.910979 -1.678093 10 6 0 -1.554960 -0.206886 -0.135095 11 6 0 -0.884068 -1.560081 0.255045 12 6 0 -1.434244 0.798756 1.032643 13 6 0 -3.029956 -0.450574 -0.476176 14 6 0 -0.801547 -2.504401 -0.945376 15 6 0 0.479740 -1.381713 0.865176 16 6 0 -3.962326 -0.899062 0.459805 17 6 0 -3.507834 -0.232061 -1.769784 18 6 0 2.650978 -0.965563 1.052781 19 6 0 -5.296981 -1.122457 0.166626 20 6 0 -4.838927 -0.442359 -2.115213 21 6 0 -3.140116 2.632437 1.397419 22 6 0 2.402168 -1.304305 2.359821 23 6 0 -5.712418 -0.884547 -1.134629 24 6 0 3.947832 -0.566671 0.488035 25 6 0 -2.691156 3.746057 -0.312348 26 6 0 5.110765 -0.517924 1.271247 27 6 0 4.033801 -0.223773 -0.869035 28 6 0 6.322876 -0.138951 0.720185 29 6 0 5.241052 0.156718 -1.431919 30 6 0 6.395019 0.201330 -0.638388 31 6 0 7.643413 0.592554 -1.211570 32 1 0 -1.525326 -2.012133 1.017944 33 1 0 -0.377095 1.029831 1.187001 34 1 0 -1.850454 0.392203 1.954309 35 1 0 -0.146621 -2.086735 -1.711480 36 1 0 -1.792536 -2.664970 -1.377571 37 1 0 -0.401303 -3.472347 -0.632992 38 1 0 -1.066614 1.250596 -1.305566 39 1 0 -2.801703 0.105720 -2.519914 40 1 0 -5.984014 -1.469518 0.929107 41 1 0 -5.197468 -0.269609 -3.123640 42 1 0 -3.552791 2.246317 2.319165 43 1 0 3.084785 -1.344082 3.196595 44 1 0 -2.712559 4.514145 -1.073369 45 1 0 5.075966 -0.779079 2.323666 46 1 0 3.135642 -0.260138 -1.475012 47 1 0 7.215956 -0.105123 1.334875 48 1 0 5.296506 0.420158 -2.482825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596244 4.267138 6.292363 0.000000 5 N 5.057345 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332282 8.711796 3.122572 4.813819 7 N 5.913850 4.733419 6.521567 2.773213 1.349556 8 N 7.137541 4.961747 6.344010 4.780266 2.187893 9 N 9.346055 12.853715 15.787828 9.553859 11.120253 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655264 2.960589 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968282 4.388143 5.656419 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939233 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124983 5.859988 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635047 11.128191 5.189112 6.620349 25 C 7.055352 5.363132 6.576572 4.013982 2.087973 26 C 4.698443 8.709034 12.423473 6.536558 7.700319 27 C 4.972832 8.081377 11.081638 4.940877 6.763922 28 C 6.072931 9.988304 13.529917 7.465473 8.732907 29 C 6.289789 9.444125 12.303417 6.110185 7.916076 30 C 6.761423 10.323616 13.480228 7.286151 8.833715 31 C 8.185746 11.715071 14.740666 8.513451 10.075975 32 H 2.767333 2.329975 6.071564 3.302964 4.099142 33 H 3.258808 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344941 3.353590 2.058698 35 H 4.382834 4.941126 6.928976 2.531786 5.190697 36 H 4.786437 3.888629 5.438772 3.106240 5.164700 37 H 3.829617 4.586560 7.060126 3.847236 5.932807 38 H 5.193121 4.597705 6.379751 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844874 3.433860 6.098012 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169403 6.683898 44 H 7.989794 6.364058 7.067368 4.607798 3.129209 45 H 4.428955 8.668092 12.652728 7.015659 7.900123 46 H 4.904739 7.477743 10.168581 4.045303 6.161211 47 H 6.771441 10.836564 14.517396 8.493559 9.611161 48 H 7.113938 9.933181 12.431477 6.284707 8.260862 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965261 2.252688 0.000000 9 N 7.608567 10.732272 12.732913 0.000000 10 C 3.230974 2.969157 4.488047 10.390804 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587266 2.425707 3.605244 10.452152 1.545800 13 C 4.669461 3.409325 4.386219 11.829853 1.533406 14 C 3.018713 5.376503 7.009928 10.085436 2.550052 15 C 1.298405 4.884405 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929085 2.574573 17 C 5.495423 3.688845 4.700521 12.221404 2.546873 18 C 1.376535 5.988153 7.756271 6.861725 4.435826 19 C 6.849032 5.215009 5.202815 14.224118 3.864199 20 C 6.830134 4.713757 5.236725 13.573294 3.841973 21 C 6.059404 2.196954 1.323584 12.314900 3.594867 22 C 2.313965 6.459866 7.932412 7.769708 4.804976 23 C 7.391194 5.364035 5.450374 14.493990 4.329291 24 C 2.453224 6.715031 8.616101 5.392294 5.549635 25 C 6.403232 1.322767 1.352569 11.778957 4.116809 26 C 3.743573 7.843610 9.629123 4.830630 6.819562 27 C 2.828296 6.592976 8.676290 4.831227 5.636772 28 C 4.877500 8.717822 10.571925 3.509220 7.924419 29 C 4.213395 7.606904 9.708259 3.509466 6.928184 30 C 5.069972 8.615920 10.612560 2.590977 7.976347 31 C 6.464264 9.754280 11.758116 1.162663 9.295589 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973341 2.730971 4.162088 9.480808 2.159808 34 H 4.067902 3.300848 3.916562 11.132199 2.193589 35 H 2.788839 5.287386 7.161664 9.302574 2.828824 36 H 4.057102 5.499155 6.959191 11.051064 2.764484 37 H 3.250460 6.381107 7.969306 10.119621 3.498866 38 H 3.788911 1.921113 4.050897 9.739323 1.932030 39 H 5.268638 3.537999 4.939617 11.520409 2.709143 40 H 7.581020 6.051583 5.757982 15.063243 4.726869 41 H 7.571759 5.289484 5.822747 13.982248 4.712028 42 H 6.410496 3.226026 2.152651 12.919172 4.004113 43 H 3.358015 7.318732 8.674585 7.741256 5.824140 44 H 7.105966 2.102384 2.149524 11.944695 4.950608 45 H 4.108460 8.207506 9.828118 5.631447 7.095216 46 H 2.446426 5.909987 8.071774 5.650440 4.878520 47 H 5.844301 9.637760 11.410741 3.492092 8.893825 48 H 4.842047 7.791425 9.956014 3.492745 7.269635 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449974 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938462 5.579223 7.045048 5.325980 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680399 8.326425 6.619286 4.728364 27 C 5.218688 5.878900 7.078307 5.346745 4.120639 28 C 7.360435 7.819836 9.434185 7.689398 5.975594 29 C 6.581059 7.144639 8.348163 6.620519 5.505771 30 C 7.542274 8.027866 9.448886 7.694529 6.305336 31 C 8.916430 9.353228 10.749406 8.998852 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615869 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979246 45 H 6.356978 6.821960 8.582132 6.943236 4.859594 46 H 4.565196 5.319159 6.248882 4.562750 3.713250 47 H 8.300200 8.702546 10.410473 8.673894 6.872184 48 H 7.043917 7.602950 8.608994 6.935635 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826504 4.501794 4.967787 22 C 6.654402 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917189 7.797222 1.469654 9.267080 9.165124 25 C 4.877419 4.314685 7.252678 5.542758 5.040443 26 C 9.117275 9.143842 2.509713 10.483646 10.510481 27 C 8.133872 7.595240 2.481094 9.430998 8.962480 28 C 10.316538 10.141572 3.778457 11.674536 11.520303 29 C 9.454917 8.764035 3.760549 10.735072 10.120858 30 C 10.473371 9.976692 4.270777 11.794207 11.348872 31 C 11.819966 11.195620 5.699072 13.126100 12.557724 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628890 5.466149 5.742813 34 H 2.891524 4.123771 4.787398 4.167560 5.117467 35 H 4.548038 3.839397 4.089587 5.566267 4.988458 36 H 3.346994 3.002519 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781619 7.099764 4.361681 5.342923 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763275 4.862502 7.957088 6.323614 5.493069 45 H 9.229253 9.525607 2.744174 10.600414 10.868401 46 H 7.384639 6.650071 2.668756 8.634101 8.002301 47 H 11.240555 11.164887 4.653918 12.608464 12.543407 48 H 9.804355 8.857212 4.628125 11.028201 10.178707 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829449 2.537077 9.800741 0.000000 25 C 2.089262 7.654319 5.589872 7.957160 0.000000 26 C 8.832765 3.023225 11.093420 1.402929 9.031018 27 C 8.047349 3.775618 9.772203 1.402359 7.829080 28 C 9.883696 4.406632 12.200187 2.424391 9.869762 29 C 9.185767 4.956929 11.006867 2.425270 8.778196 30 C 10.048561 5.215271 12.166159 2.801318 9.758585 31 C 11.280622 6.619936 13.437484 4.229631 10.842348 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814184 6.125397 4.662871 3.870505 34 H 2.644239 4.596453 5.107484 6.057187 4.134350 35 H 6.395064 4.866622 5.723296 4.890092 6.515650 36 H 6.130176 5.780576 4.312123 6.390241 6.560754 37 H 6.992285 4.638619 5.929274 5.349264 7.579683 38 H 3.676278 5.656415 5.115815 5.627089 3.138941 39 H 4.673790 7.271881 3.372226 7.419979 4.258829 40 H 5.013293 8.508954 2.162165 9.982547 6.291768 41 H 5.752786 9.428330 2.144642 9.837122 5.505501 42 H 1.081205 6.933261 5.137606 8.217376 3.149046 43 H 7.602574 1.080620 9.816387 2.947119 8.460715 44 H 3.135031 8.473582 6.176470 8.521354 1.081467 45 H 8.944293 2.725136 11.329615 2.165027 9.367690 46 H 7.483514 4.041560 8.876594 2.146432 7.166098 47 H 10.711973 5.065679 13.185174 3.407463 10.756199 48 H 9.546049 5.899337 11.167645 3.408630 8.920500 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388964 33 H 5.702566 5.025416 6.817153 6.259764 7.062576 34 H 7.053615 6.555544 8.283026 7.862026 8.645597 35 H 6.244833 4.653629 7.180616 5.842795 7.012832 36 H 7.699456 6.337528 8.754500 7.578670 8.706212 37 H 6.537403 5.502644 7.626086 6.756076 7.725666 38 H 6.922979 5.327152 7.787109 6.403060 7.564526 39 H 8.795965 7.039750 9.685869 8.116172 9.387704 40 H 11.140769 10.253868 12.380372 11.585387 12.589251 41 H 11.208763 9.502719 12.145386 10.583307 11.865245 42 H 9.154035 8.591992 10.284699 9.786150 10.577713 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592880 8.246393 10.320234 9.076104 10.086504 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382894 3.255850 0.000000 34 H 10.009818 2.600638 1.779359 0.000000 35 H 8.253068 3.058782 4.262310 4.741961 0.000000 36 H 9.983795 2.497216 4.715088 4.522288 1.776201 37 H 9.031923 2.474114 4.856188 4.871233 1.774238 38 H 8.735355 4.031689 2.595586 3.460929 3.485531 39 H 10.537990 4.316350 4.524812 4.583189 3.536932 40 H 13.947811 4.492463 6.144168 4.647942 6.436523 41 H 13.011056 5.802907 6.595921 6.117685 5.550424 42 H 11.855632 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653874 5.377225 5.923066 44 H 11.074482 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856623 7.034460 6.728133 46 H 4.595268 5.568567 4.592347 6.086620 3.763724 47 H 2.674669 8.952494 7.678829 9.101144 8.210639 48 H 2.674656 8.044179 6.784472 8.412370 6.042111 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703717 2.407471 0.000000 40 H 4.931365 6.133363 6.047612 4.950174 0.000000 41 H 4.514429 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344434 4.653014 43 H 6.815864 5.598933 6.651009 8.332535 9.348816 44 H 7.244217 8.325856 3.662486 4.640544 7.107499 45 H 8.026959 6.782034 7.417695 9.289823 11.168915 46 H 5.484492 4.851522 4.468778 6.039680 9.508444 47 H 9.750032 8.557647 8.798345 10.735798 13.276500 48 H 7.809873 7.144123 6.524174 8.104396 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767381 4.166331 9.282274 0.000000 45 H 11.639423 9.143768 2.246338 10.010954 0.000000 46 H 8.494633 8.087844 4.795980 7.560195 4.296988 47 H 13.190850 11.066346 4.697615 11.212167 2.451832 48 H 10.536124 10.232497 6.345081 9.104527 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972198282 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2595. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2595. Iteration 1 A^-1*A deviation from orthogonality is 4.11D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000470 -0.000002882 -0.000001941 2 9 0.000000330 -0.000002240 -0.000000657 3 9 -0.000000112 0.000001163 -0.000000194 4 8 -0.000000177 0.000001360 0.000000573 5 7 0.000000028 -0.000001104 0.000002669 6 7 0.000000043 -0.000000205 -0.000001283 7 7 -0.000000231 0.000000274 0.000003546 8 7 -0.000000188 -0.000001080 0.000004796 9 7 -0.000000260 0.000002464 -0.000000044 10 6 -0.000000044 0.000000078 0.000000111 11 6 0.000000176 -0.000000396 -0.000001521 12 6 0.000000100 -0.000001309 0.000001204 13 6 -0.000000027 0.000000300 0.000000038 14 6 0.000000034 0.000001019 -0.000002641 15 6 0.000000163 -0.000000974 -0.000001550 16 6 0.000000103 -0.000000782 -0.000000496 17 6 -0.000000236 0.000001774 0.000000321 18 6 0.000000281 -0.000001051 -0.000001345 19 6 0.000000090 -0.000000572 -0.000000454 20 6 -0.000000244 0.000002079 0.000000250 21 6 0.000000018 -0.000001772 0.000003478 22 6 0.000000392 -0.000002530 -0.000001697 23 6 -0.000000126 0.000000874 -0.000000091 24 6 0.000000144 -0.000000306 -0.000001049 25 6 -0.000000314 0.000000160 0.000004786 26 6 0.000000204 -0.000001125 -0.000001187 27 6 -0.000000189 0.000001212 -0.000000623 28 6 0.000000058 -0.000000462 -0.000000762 29 6 -0.000000313 0.000001963 -0.000000539 30 6 -0.000000049 0.000001122 -0.000000472 31 6 -0.000000138 0.000001904 -0.000000292 32 1 0.000000278 -0.000001275 -0.000001991 33 1 0.000000073 -0.000001405 0.000001333 34 1 0.000000239 -0.000002358 0.000000793 35 1 -0.000000103 0.000001910 -0.000002255 36 1 -0.000000007 0.000001429 -0.000002690 37 1 0.000000139 0.000000673 -0.000003804 38 1 -0.000000259 0.000001394 0.000001683 39 1 -0.000000364 0.000002676 0.000000611 40 1 0.000000223 -0.000001482 -0.000000762 41 1 -0.000000414 0.000003199 0.000000498 42 1 0.000000143 -0.000002932 0.000003186 43 1 0.000000514 -0.000003461 -0.000001852 44 1 -0.000000448 0.000001022 0.000005629 45 1 0.000000355 -0.000002321 -0.000001512 46 1 -0.000000176 0.000001872 -0.000000634 47 1 0.000000185 -0.000001061 -0.000001001 48 1 -0.000000361 0.000003163 -0.000000167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001524 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 0.000000026 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 116 DE= -2.73D-12 DEPred=-2.74D-12 R= 9.95D-01 Trust test= 9.95D-01 RLast= 4.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 0 Eigenvalues --- 0.00043 0.00185 0.00274 0.00309 0.00485 Eigenvalues --- 0.00553 0.01000 0.01240 0.01499 0.01544 Eigenvalues --- 0.01815 0.01934 0.01970 0.02066 0.02094 Eigenvalues --- 0.02123 0.02140 0.02165 0.02176 0.02190 Eigenvalues --- 0.02209 0.02215 0.02225 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02381 0.02473 Eigenvalues --- 0.02521 0.02884 0.03019 0.03944 0.04694 Eigenvalues --- 0.04884 0.04965 0.05550 0.05612 0.05666 Eigenvalues --- 0.05695 0.05882 0.06480 0.06897 0.07181 Eigenvalues --- 0.07513 0.08239 0.09063 0.09430 0.12401 Eigenvalues --- 0.13714 0.14658 0.15154 0.15489 0.15949 Eigenvalues --- 0.15994 0.16001 0.16007 0.16012 0.16044 Eigenvalues --- 0.16062 0.16117 0.16258 0.16871 0.17072 Eigenvalues --- 0.17798 0.18684 0.20769 0.21492 0.21971 Eigenvalues --- 0.22658 0.22835 0.23327 0.23874 0.24113 Eigenvalues --- 0.24260 0.24508 0.24938 0.24976 0.25011 Eigenvalues --- 0.25228 0.25864 0.26109 0.26724 0.27389 Eigenvalues --- 0.28660 0.29387 0.29928 0.30829 0.31626 Eigenvalues --- 0.31975 0.32966 0.33810 0.34456 0.34493 Eigenvalues --- 0.34551 0.34584 0.34801 0.35283 0.35415 Eigenvalues --- 0.35417 0.35446 0.35518 0.35586 0.35601 Eigenvalues --- 0.35717 0.35885 0.36029 0.36154 0.36502 Eigenvalues --- 0.36811 0.41317 0.42050 0.42606 0.42967 Eigenvalues --- 0.43059 0.44054 0.45419 0.45947 0.46210 Eigenvalues --- 0.46477 0.47152 0.47434 0.47676 0.47963 Eigenvalues --- 0.48934 0.49318 0.50276 0.50520 0.52269 Eigenvalues --- 0.53174 0.54384 0.56602 0.57404 0.61364 Eigenvalues --- 0.63378 0.66025 1.26912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.16356019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.26233554D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 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0.00000 -0.00004 -0.00004 -1.25103 D65 -2.18513 -0.00000 0.00000 -0.00004 -0.00004 -2.18517 D66 0.92916 -0.00000 0.00000 -0.00004 -0.00004 0.92912 D67 -0.12000 -0.00000 0.00000 -0.00004 -0.00004 -0.12004 D68 2.99429 -0.00000 0.00000 -0.00004 -0.00004 2.99425 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 -0.00001 -0.00001 3.13857 D87 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11891 -0.00000 0.00000 -0.00008 -0.00008 -3.11899 D90 0.02293 -0.00000 0.00000 -0.00008 -0.00008 0.02285 D91 0.02153 -0.00000 0.00000 -0.00008 -0.00008 0.02145 D92 -3.11982 -0.00000 0.00000 -0.00009 -0.00009 -3.11990 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13974 D112 -0.00106 -0.00000 0.00000 0.00001 0.00001 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000498 0.000006 NO RMS Displacement 0.000078 0.000004 NO Predicted change in Energy=-1.319179D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701343 2.561193 2 9 0 -3.564270 -1.136336 1.728127 3 9 0 -6.998715 -1.092937 -1.443966 4 8 0 -0.864811 0.296790 -1.249713 5 7 0 -2.135917 2.031925 0.742715 6 7 0 1.551028 -1.019903 0.226949 7 7 0 -1.833879 2.740160 -0.365652 8 7 0 -3.515730 3.729776 0.759800 9 7 0 8.659698 0.910850 -1.678132 10 6 0 -1.554965 -0.206864 -0.135080 11 6 0 -0.884059 -1.560058 0.255040 12 6 0 -1.434275 0.798757 1.032678 13 6 0 -3.029955 -0.450564 -0.476180 14 6 0 -0.801530 -2.504361 -0.945394 15 6 0 0.479748 -1.381683 0.865172 16 6 0 -3.962326 -0.899090 0.459782 17 6 0 -3.507826 -0.232025 -1.769787 18 6 0 2.650987 -0.965535 1.052774 19 6 0 -5.296975 -1.122497 0.166587 20 6 0 -4.838914 -0.442332 -2.115230 21 6 0 -3.140179 2.632406 1.397463 22 6 0 2.402171 -1.304245 2.359821 23 6 0 -5.712406 -0.884560 -1.134664 24 6 0 3.947846 -0.566667 0.488023 25 6 0 -2.691207 3.746068 -0.312272 26 6 0 5.110758 -0.517819 1.271260 27 6 0 4.033843 -0.223899 -0.869079 28 6 0 6.322876 -0.138879 0.720192 29 6 0 5.241102 0.156557 -1.431970 30 6 0 6.395048 0.201267 -0.638413 31 6 0 7.643450 0.592455 -1.211603 32 1 0 -1.525312 -2.012127 1.017933 33 1 0 -0.377131 1.029843 1.187052 34 1 0 -1.850491 0.392182 1.954332 35 1 0 -0.146610 -2.086678 -1.711494 36 1 0 -1.792519 -2.664936 -1.377588 37 1 0 -0.401275 -3.472306 -0.633023 38 1 0 -1.066622 1.250647 -1.305518 39 1 0 -2.801695 0.105786 -2.519902 40 1 0 -5.984009 -1.469587 0.929054 41 1 0 -5.197450 -0.269562 -3.123656 42 1 0 -3.552864 2.246260 2.319193 43 1 0 3.084786 -1.344013 3.196597 44 1 0 -2.712608 4.514171 -1.073278 45 1 0 5.075935 -0.778863 2.323706 46 1 0 3.135701 -0.260339 -1.475075 47 1 0 7.215939 -0.104972 1.334903 48 1 0 5.296577 0.419894 -2.482900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596215 4.267137 6.292365 0.000000 5 N 5.057303 3.612354 6.180060 2.931923 0.000000 6 N 2.560017 5.332295 8.711797 3.122578 4.813858 7 N 5.913803 4.733432 6.521574 2.773213 1.349556 8 N 7.137501 4.961759 6.344000 4.780262 2.187893 9 N 9.346055 12.853753 15.787840 9.553894 11.120369 10 C 3.849563 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087565 6.363477 2.390091 3.835012 12 C 3.655227 2.960593 6.377716 2.405321 1.448130 13 C 5.008285 2.369545 4.135253 2.417589 2.906503 14 C 3.917933 4.080678 6.375405 2.818343 5.020775 15 C 1.747011 4.142338 7.832171 3.016264 4.302257 16 C 5.222213 1.350345 3.589080 3.734581 3.465064 17 C 6.249060 3.613359 3.610212 2.745114 3.649694 18 C 2.535368 6.254174 9.968284 4.388137 5.656443 19 C 6.530142 2.332566 2.343219 4.864603 4.502731 20 C 7.395747 4.108254 2.353428 4.133874 4.647149 21 C 5.939197 3.806915 6.069613 4.199993 1.340827 22 C 1.710502 6.002137 10.143476 5.124960 5.859974 23 C 7.489817 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635068 11.128196 5.189119 6.620401 25 C 7.055306 5.363146 6.576575 4.013980 2.087973 26 C 4.698442 8.709041 12.423468 6.536537 7.700315 27 C 4.972834 8.081419 11.081654 4.940932 6.764063 28 C 6.072930 9.988319 13.529915 7.465466 8.732930 29 C 6.289790 9.444170 12.303435 6.110242 7.916227 30 C 6.761423 10.323648 13.480237 7.286177 8.833809 31 C 8.185746 11.715106 14.740677 8.513482 10.076083 32 H 2.767338 2.329964 6.071573 3.302965 4.099138 33 H 3.258756 3.891394 7.434637 2.590950 2.072421 34 H 3.393666 2.307504 6.344937 3.353590 2.058698 35 H 4.382851 4.941107 6.928956 2.531793 5.190700 36 H 4.786452 3.888597 5.438756 3.106254 5.164698 37 H 3.829650 4.586538 7.060117 3.847241 5.932807 38 H 5.193083 4.597709 6.379756 0.976568 2.439065 39 H 6.457730 4.491118 4.495504 2.324088 3.846809 40 H 6.933468 2.569963 2.608202 5.837234 5.206066 41 H 8.351478 5.192145 2.596894 4.754385 5.442302 42 H 5.844845 3.433867 6.097991 4.874747 2.130485 43 H 2.445342 6.812450 11.102921 6.169378 6.683878 44 H 7.989745 6.364073 7.067375 4.607796 3.129209 45 H 4.428952 8.668082 12.652714 7.015613 7.900055 46 H 4.904743 7.477799 10.168607 4.045402 6.161414 47 H 6.771439 10.836570 14.517389 8.493537 9.611151 48 H 7.113940 9.933238 12.431503 6.284792 8.261065 6 7 8 9 10 6 N 0.000000 7 N 5.093805 0.000000 8 N 6.965301 2.252689 0.000000 9 N 7.608569 10.732387 12.733063 0.000000 10 C 3.230990 2.969158 4.488044 10.390844 0.000000 11 C 2.494435 4.447391 5.929825 10.046185 1.559950 12 C 3.587306 2.425706 3.605244 10.452242 1.545800 13 C 4.669469 3.409330 4.386213 11.829882 1.533406 14 C 3.018697 5.376508 7.009923 10.085406 2.550052 15 C 1.298405 4.884402 6.488603 8.867677 2.553578 16 C 5.519591 4.296017 4.660028 12.929116 2.574572 17 C 5.495427 3.688845 4.700504 12.221424 2.546874 18 C 1.376536 5.988165 7.756299 6.861726 4.435833 19 C 6.849038 5.215020 5.202815 14.224142 3.864198 20 C 6.830136 4.713758 5.236707 13.573308 3.841973 21 C 6.059447 2.196954 1.323584 12.315037 3.594863 22 C 2.313965 6.459840 7.932401 7.769708 4.804966 23 C 7.391197 5.364042 5.450365 14.494007 4.329291 24 C 2.453226 6.715072 8.616162 5.392294 5.549652 25 C 6.403265 1.322767 1.352569 11.779095 4.116808 26 C 3.743574 7.843589 9.629120 4.830630 6.819557 27 C 2.828298 6.593120 8.676453 4.831227 5.636827 28 C 4.877502 8.717831 10.571955 3.509220 7.924424 29 C 4.213397 7.607061 9.708442 3.509466 6.928241 30 C 5.069974 8.616009 10.612676 2.590977 7.976379 31 C 6.464266 9.754385 11.758253 1.162663 9.295626 32 H 3.327767 4.959208 6.082585 10.933755 2.142264 33 H 2.973392 2.730968 4.162089 9.480914 2.159808 34 H 4.067944 3.300848 3.916562 11.132290 2.193589 35 H 2.788825 5.287393 7.161662 9.302545 2.828824 36 H 4.057090 5.499162 6.959183 11.051036 2.764485 37 H 3.250434 6.381111 7.969302 10.119562 3.498866 38 H 3.788925 1.921113 4.050894 9.739385 1.932030 39 H 5.268641 3.537992 4.939595 11.520427 2.709144 40 H 7.581026 6.051596 5.757988 15.063269 4.726868 41 H 7.571759 5.289482 5.822724 13.982255 4.712028 42 H 6.410540 3.226026 2.152651 12.919312 4.004107 43 H 3.358015 7.318698 8.674568 7.741255 5.824128 44 H 7.105995 2.102384 2.149524 11.944837 4.950608 45 H 4.108462 8.207417 9.828038 5.631446 7.095185 46 H 2.446428 5.910206 8.072002 5.650439 4.878606 47 H 5.844303 9.637731 11.410730 3.492093 8.893818 48 H 4.842049 7.791648 9.956263 3.492745 7.269712 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066613 0.000000 15 C 1.504675 2.906177 3.870945 2.486006 0.000000 16 C 3.155079 3.098699 1.395176 3.813403 4.486564 17 C 3.570399 3.635372 1.396259 3.628660 4.915838 18 C 3.672382 4.450000 5.905590 4.275574 2.218705 19 C 4.435438 4.400202 2.450311 4.832709 5.824579 20 C 4.744299 4.800124 2.441084 4.681981 6.168739 21 C 4.896117 2.530898 3.609347 6.111025 5.431401 22 C 3.910863 4.571898 6.187056 4.756934 2.436326 23 C 5.069567 5.082650 2.795979 5.174580 6.526044 24 C 4.938462 5.579270 7.045059 5.325966 3.582485 25 C 5.634057 3.474969 4.213471 6.560456 6.142895 26 C 6.169019 6.680401 8.326420 6.619294 4.728364 27 C 5.218690 5.879015 7.078346 5.346696 4.120641 28 C 7.360437 7.819860 9.434187 7.689398 5.975595 29 C 6.581061 7.144758 8.348204 6.620471 5.505773 30 C 7.542276 8.027942 9.448909 7.694504 6.305337 31 C 8.916432 9.353313 10.749433 8.998824 7.715494 32 H 1.094339 2.812397 2.633401 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149463 2.579401 34 H 2.762757 1.089947 2.829972 4.230684 3.124561 35 H 2.165275 4.185009 3.537873 1.091003 2.743820 36 H 2.170605 4.234961 2.692067 1.092993 3.440916 37 H 2.162968 4.699323 4.008177 1.093023 2.718730 38 H 3.220052 2.409674 2.727012 3.781540 3.745973 39 H 3.762003 3.869221 2.130359 3.645902 4.943598 40 H 5.145092 5.084900 3.426300 5.607352 6.464670 41 H 5.629059 5.707705 3.426358 5.391035 7.026958 42 H 5.086385 2.870332 3.919235 6.387156 5.615880 43 H 4.944812 5.449397 7.188713 5.797064 3.496167 44 H 6.481071 4.457969 5.010572 7.275188 6.979242 45 H 6.356979 6.821912 8.582109 6.943267 4.859594 46 H 4.565198 5.319323 6.248943 4.562673 3.713254 47 H 8.300202 8.702544 10.410465 8.673905 6.872184 48 H 7.043919 7.603105 8.609051 6.935568 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640178 6.814386 0.000000 19 C 1.384617 2.782721 7.998754 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286210 6.826536 4.501791 4.967769 22 C 6.654406 7.289128 1.372955 8.007506 8.555833 23 C 2.367541 2.385237 8.645102 1.386525 1.385663 24 C 7.917204 7.797226 1.469654 9.267091 9.165126 25 C 4.877428 4.314677 7.252695 5.542766 5.040437 26 C 9.117276 9.143831 2.509713 10.483647 10.510471 27 C 8.133908 7.595269 2.481095 9.431026 8.962501 28 C 10.316546 10.141567 3.778458 11.674542 11.520298 29 C 9.454956 8.764066 3.760550 10.735103 10.120881 30 C 10.473395 9.976706 4.270777 11.794227 11.348882 31 C 11.819994 11.195638 5.699072 13.126122 12.557737 32 H 2.736680 3.856230 4.305583 3.967578 4.822958 33 H 4.135617 4.487367 3.628920 5.466149 5.742811 34 H 2.891524 4.123767 4.787432 4.167558 5.117462 35 H 4.548020 3.839389 4.089583 5.566246 4.988446 36 H 3.346969 3.002525 5.342225 4.128536 3.842474 37 H 4.527334 4.630585 4.294428 5.488977 5.574076 38 H 4.015314 2.893672 4.928856 5.069003 4.213312 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650580 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781598 7.099804 4.361669 5.342899 43 H 7.572971 8.328506 2.219776 8.915377 9.581939 44 H 5.763286 4.862497 7.957099 6.323626 5.493066 45 H 9.229238 9.525580 2.744174 10.600402 10.868378 46 H 7.384691 6.650121 2.668758 8.634141 8.002337 47 H 11.240555 11.164873 4.653918 12.608463 12.543393 48 H 9.804406 8.857260 4.628126 11.028241 10.178743 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039550 8.844994 0.000000 24 C 7.829511 2.537077 9.800747 0.000000 25 C 2.089262 7.654296 5.589874 7.957209 0.000000 26 C 8.832769 3.023223 11.093415 1.402930 9.031000 27 C 8.047502 3.775618 9.772225 1.402359 7.829238 28 C 9.883731 4.406630 12.200186 2.424392 9.869777 29 C 9.185934 4.956929 11.006891 2.425270 8.778373 30 C 10.048671 5.215270 12.166172 2.801318 9.758689 31 C 11.280748 6.619935 13.437499 4.229632 10.842472 32 H 4.931888 4.210330 4.841161 5.685562 6.023750 33 H 3.201080 3.814168 6.125395 4.662929 3.870503 34 H 2.644239 4.596457 5.107480 6.057240 4.134350 35 H 6.395062 4.866630 5.723278 4.890080 6.515652 36 H 6.130165 5.780582 4.312107 6.390229 6.560755 37 H 6.992280 4.638633 5.929266 5.349237 7.579683 38 H 3.676275 5.656386 5.115819 5.627105 3.138939 39 H 4.673770 7.271871 3.372226 7.419981 4.258813 40 H 5.013295 8.508963 2.162165 9.982561 6.291780 41 H 5.752764 9.428326 2.144642 9.837120 5.505489 42 H 1.081205 6.933266 5.137586 8.217444 3.149046 43 H 7.602564 1.080620 9.816390 2.947119 8.460684 44 H 3.135031 8.473553 6.176476 8.521398 1.081467 45 H 8.944228 2.725133 11.329599 2.165027 9.367597 46 H 7.483724 4.041563 8.876628 2.146432 7.166328 47 H 10.711972 5.065677 13.185167 3.407463 10.756172 48 H 9.546271 5.899338 11.167679 3.408631 8.920748 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137001 8.074142 7.515954 8.388963 33 H 5.702567 5.025558 6.817182 6.259908 7.062667 34 H 7.053628 6.555653 8.283058 7.862140 8.645674 35 H 6.244843 4.653579 7.180618 5.842746 7.012809 36 H 7.699464 6.337486 8.754500 7.578628 8.706190 37 H 6.537415 5.502558 7.626082 6.755988 7.725618 38 H 6.922953 5.327242 7.787103 6.403156 7.564572 39 H 8.795949 7.039779 9.685860 8.116204 9.387716 40 H 11.140773 10.253896 12.380381 11.585417 12.589272 41 H 11.208750 9.502735 12.145376 10.583324 11.865249 42 H 9.154051 8.592141 10.284743 9.786313 10.577825 43 H 2.914461 4.322624 4.250901 5.322127 5.296511 44 H 9.592853 8.246551 10.320242 9.076285 10.086607 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382993 3.255841 0.000000 34 H 10.009903 2.600631 1.779359 0.000000 35 H 8.253041 3.058782 4.262325 4.741965 0.000000 36 H 9.983770 2.497215 4.715093 4.522280 1.776201 37 H 9.031868 2.474114 4.856193 4.871232 1.774237 38 H 8.735411 4.031689 2.595584 3.460929 3.485539 39 H 10.538005 4.316363 4.524810 4.583185 3.536934 40 H 13.947834 4.492463 6.144168 4.647941 6.436499 41 H 13.011062 5.802921 6.595918 6.117679 5.550414 42 H 11.855760 4.892658 3.584229 2.543384 6.828130 43 H 6.630501 5.142563 4.653851 5.377225 5.923076 44 H 11.074608 6.955243 4.764880 5.186565 7.110758 45 H 4.579416 6.841232 5.856563 7.034427 6.728165 46 H 4.595267 5.568563 4.592546 6.086766 3.763638 47 H 2.674670 8.952496 7.678827 9.101154 8.210653 48 H 2.674656 8.044174 6.784656 8.412513 6.042041 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982952 4.816765 0.000000 39 H 3.162312 4.703730 2.407471 0.000000 40 H 4.931333 6.133343 6.047618 4.950174 0.000000 41 H 4.514435 6.282048 4.762394 2.499009 4.299208 42 H 6.394127 7.165898 4.506792 5.344411 4.653007 43 H 6.815872 5.598950 6.650976 8.332523 9.348827 44 H 7.244222 8.325858 3.662485 4.640530 7.107515 45 H 8.026987 6.782088 7.417627 9.289791 11.168909 46 H 5.484427 4.851390 4.468932 6.039734 9.508482 47 H 9.750043 8.557664 8.798315 10.735779 13.276503 48 H 7.809813 7.144004 6.524315 8.104446 11.935795 41 42 43 44 45 41 H 0.000000 42 H 6.217606 0.000000 43 H 10.473561 7.597256 0.000000 44 H 5.767373 4.166331 9.282237 0.000000 45 H 11.639398 9.143718 2.246333 10.010850 0.000000 46 H 8.494663 8.088041 4.795984 7.560430 4.296989 47 H 13.190833 11.066357 4.697612 11.212130 2.451831 48 H 10.536153 10.232709 6.345082 9.104789 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760318 0.0623261 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3957998700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000004 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3135 590. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000328 -0.000002807 -0.000002013 2 9 0.000000233 -0.000002234 -0.000000618 3 9 -0.000000117 0.000001164 -0.000000180 4 8 -0.000000249 0.000001205 0.000000585 5 7 -0.000000055 -0.000000938 0.000002912 6 7 0.000000062 -0.000000134 -0.000001135 7 7 -0.000000292 0.000000256 0.000003389 8 7 0.000000097 -0.000001221 0.000004882 9 7 -0.000000414 0.000002436 0.000000046 10 6 0.000000097 -0.000000106 0.000000127 11 6 0.000000106 -0.000000307 -0.000001620 12 6 0.000000145 -0.000001230 0.000001151 13 6 -0.000000092 0.000000382 -0.000000208 14 6 0.000000038 0.000000961 -0.000002662 15 6 0.000000349 -0.000001022 -0.000001566 16 6 0.000000112 -0.000000812 -0.000000354 17 6 -0.000000168 0.000001772 0.000000414 18 6 0.000000087 -0.000000997 -0.000001371 19 6 0.000000068 -0.000000550 -0.000000475 20 6 -0.000000299 0.000002035 0.000000301 21 6 -0.000000069 -0.000001844 0.000003402 22 6 0.000000490 -0.000002652 -0.000001680 23 6 -0.000000073 0.000000913 -0.000000174 24 6 0.000000169 -0.000000323 -0.000001061 25 6 -0.000000437 0.000000245 0.000004764 26 6 0.000000174 -0.000001102 -0.000001282 27 6 -0.000000115 0.000001242 -0.000000748 28 6 -0.000000029 -0.000000416 -0.000001059 29 6 -0.000000078 0.000001945 -0.000000201 30 6 -0.000000066 0.000001145 -0.000000585 31 6 -0.000000134 0.000001901 -0.000000319 32 1 0.000000301 -0.000001314 -0.000001953 33 1 0.000000121 -0.000001405 0.000001338 34 1 0.000000205 -0.000002394 0.000000814 35 1 -0.000000092 0.000001957 -0.000002237 36 1 -0.000000018 0.000001432 -0.000002691 37 1 0.000000152 0.000000670 -0.000003809 38 1 -0.000000275 0.000001451 0.000001678 39 1 -0.000000303 0.000002656 0.000000610 40 1 0.000000233 -0.000001476 -0.000000754 41 1 -0.000000413 0.000003192 0.000000521 42 1 0.000000140 -0.000002857 0.000003139 43 1 0.000000592 -0.000003445 -0.000001852 44 1 -0.000000452 0.000001035 0.000005621 45 1 0.000000306 -0.000002391 -0.000001388 46 1 -0.000000215 0.000001872 -0.000000580 47 1 0.000000208 -0.000001062 -0.000001001 48 1 -0.000000361 0.000003172 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001525 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 0.000000051 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 117 DE= -1.05D-11 DEPred=-1.32D-11 R= 7.93D-01 Trust test= 7.93D-01 RLast= 1.95D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 0 Eigenvalues --- 0.00045 0.00185 0.00275 0.00308 0.00486 Eigenvalues --- 0.00557 0.01000 0.01236 0.01500 0.01541 Eigenvalues --- 0.01816 0.01928 0.01969 0.02066 0.02095 Eigenvalues --- 0.02122 0.02140 0.02164 0.02176 0.02190 Eigenvalues --- 0.02210 0.02215 0.02224 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02380 0.02472 Eigenvalues --- 0.02521 0.02882 0.03016 0.03945 0.04707 Eigenvalues --- 0.04893 0.04965 0.05548 0.05612 0.05666 Eigenvalues --- 0.05686 0.05881 0.06506 0.06889 0.07159 Eigenvalues --- 0.07510 0.08237 0.09067 0.09427 0.12389 Eigenvalues --- 0.13718 0.14640 0.15119 0.15493 0.15950 Eigenvalues --- 0.15994 0.16001 0.16006 0.16012 0.16044 Eigenvalues --- 0.16064 0.16117 0.16253 0.16870 0.17055 Eigenvalues --- 0.17816 0.18660 0.20730 0.21461 0.21968 Eigenvalues --- 0.22648 0.22826 0.23326 0.23888 0.24107 Eigenvalues --- 0.24256 0.24507 0.24937 0.24974 0.25011 Eigenvalues --- 0.25227 0.25859 0.26069 0.26737 0.27382 Eigenvalues --- 0.28624 0.29385 0.29785 0.30822 0.31646 Eigenvalues --- 0.31969 0.32946 0.33795 0.34456 0.34493 Eigenvalues --- 0.34551 0.34586 0.34799 0.35281 0.35415 Eigenvalues --- 0.35417 0.35448 0.35519 0.35582 0.35602 Eigenvalues --- 0.35715 0.35886 0.36038 0.36155 0.36498 Eigenvalues --- 0.36753 0.41299 0.42022 0.42583 0.42948 Eigenvalues --- 0.43048 0.44006 0.45405 0.45952 0.46194 Eigenvalues --- 0.46496 0.47144 0.47460 0.47678 0.47970 Eigenvalues --- 0.48929 0.49302 0.50258 0.50528 0.52311 Eigenvalues --- 0.53157 0.54397 0.56585 0.57402 0.61315 Eigenvalues --- 0.63395 0.65968 1.26949 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-3.44908234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34622 0.65378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 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1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 -0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 -0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 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-0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D102 0.00198 0.00000 0.00001 0.00000 0.00001 0.00199 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13985 0.00000 0.00001 0.00000 0.00001 -3.13984 D105 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00005 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 -0.00000 -0.00000 -0.00001 3.13974 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-2.025732D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701371 2.561195 2 9 0 -3.564269 -1.136305 1.728141 3 9 0 -6.998723 -1.092928 -1.443944 4 8 0 -0.864810 0.296762 -1.249727 5 7 0 -2.135896 2.031927 0.742688 6 7 0 1.551023 -1.019909 0.226957 7 7 0 -1.833862 2.740147 -0.365690 8 7 0 -3.515697 3.729788 0.759763 9 7 0 8.659675 0.910914 -1.678116 10 6 0 -1.554962 -0.206875 -0.135086 11 6 0 -0.884063 -1.560069 0.255046 12 6 0 -1.434261 0.798758 1.032660 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801538 -2.504382 -0.945380 15 6 0 0.479744 -1.381697 0.865177 16 6 0 -3.962327 -0.899075 0.459793 17 6 0 -3.507828 -0.232046 -1.769786 18 6 0 2.650983 -0.965548 1.052779 19 6 0 -5.296978 -1.122477 0.166606 20 6 0 -4.838918 -0.442349 -2.115223 21 6 0 -3.140150 2.632422 1.397436 22 6 0 2.402170 -1.304271 2.359824 23 6 0 -5.712411 -0.884556 -1.134648 24 6 0 3.947839 -0.566669 0.488030 25 6 0 -2.691182 3.746062 -0.312315 26 6 0 5.110766 -0.517889 1.271249 27 6 0 4.033817 -0.223818 -0.869052 28 6 0 6.322880 -0.138933 0.720183 29 6 0 5.241072 0.156655 -1.431940 30 6 0 6.395033 0.201299 -0.638402 31 6 0 7.643430 0.592505 -1.211589 32 1 0 -1.525319 -2.012129 1.017943 33 1 0 -0.377114 1.029839 1.187027 34 1 0 -1.850474 0.392195 1.954320 35 1 0 -0.146615 -2.086708 -1.711483 36 1 0 -1.792527 -2.664956 -1.377574 37 1 0 -0.401287 -3.472327 -0.633001 38 1 0 -1.066617 1.250619 -1.305542 39 1 0 -2.801696 0.105748 -2.519908 40 1 0 -5.984013 -1.469551 0.929079 41 1 0 -5.197456 -0.269591 -3.123650 42 1 0 -3.552831 2.246290 2.319174 43 1 0 3.084786 -1.344040 3.196599 44 1 0 -2.712583 4.514157 -1.073329 45 1 0 5.075959 -0.779004 2.323677 46 1 0 3.135663 -0.260207 -1.475034 47 1 0 7.215955 -0.105080 1.334879 48 1 0 5.296533 0.420058 -2.482855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057323 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711796 3.122574 4.813840 7 N 5.913826 4.733425 6.521571 2.773213 1.349556 8 N 7.137520 4.961752 6.344004 4.780264 2.187893 9 N 9.346055 12.853735 15.787832 9.553874 11.120311 10 C 3.849573 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655245 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080691 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656432 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939215 3.806908 6.069618 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124971 5.859982 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635059 11.128193 5.189114 6.620376 25 C 7.055329 5.363138 6.576573 4.013981 2.087973 26 C 4.698443 8.709043 12.423472 6.536550 7.700328 27 C 4.972833 8.081396 11.081642 4.940897 6.763982 28 C 6.072931 9.988316 13.529917 7.465472 8.732928 29 C 6.289789 9.444146 12.303421 6.110207 7.916142 30 C 6.761423 10.323633 13.480230 7.286162 8.833762 31 C 8.185746 11.715090 14.740669 8.513464 10.076029 32 H 2.767336 2.329972 6.071570 3.302965 4.099141 33 H 3.258781 3.891394 7.434638 2.590950 2.072422 34 H 3.393680 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941117 6.928965 2.531788 5.190698 36 H 4.786445 3.888613 5.438764 3.106248 5.164699 37 H 3.829634 4.586551 7.060122 3.847238 5.932807 38 H 5.193101 4.597707 6.379753 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324086 3.846815 40 H 6.933468 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442306 42 H 5.844860 3.433861 6.098000 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169389 6.683888 44 H 7.989769 6.364065 7.067372 4.607798 3.129209 45 H 4.428953 8.668095 12.652725 7.015642 7.900108 46 H 4.904740 7.477766 10.168587 4.045339 6.161291 47 H 6.771440 10.836573 14.517395 8.493552 9.611171 48 H 7.113938 9.933205 12.431483 6.284740 8.260947 6 7 8 9 10 6 N 0.000000 7 N 5.093789 0.000000 8 N 6.965282 2.252688 0.000000 9 N 7.608568 10.732328 12.732988 0.000000 10 C 3.230982 2.969158 4.488045 10.390823 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587287 2.425707 3.605244 10.452197 1.545800 13 C 4.669465 3.409328 4.386215 11.829866 1.533406 14 C 3.018704 5.376506 7.009925 10.085420 2.550052 15 C 1.298405 4.884403 6.488600 8.867676 2.553578 16 C 5.519587 4.296012 4.660025 12.929100 2.574573 17 C 5.495424 3.688846 4.700512 12.221411 2.546873 18 C 1.376535 5.988159 7.756286 6.861725 4.435829 19 C 6.849035 5.215014 5.202814 14.224129 3.864198 20 C 6.830134 4.713758 5.236716 13.573297 3.841973 21 C 6.059426 2.196954 1.323584 12.314969 3.594865 22 C 2.313965 6.459853 7.932408 7.769708 4.804971 23 C 7.391195 5.364039 5.450368 14.493996 4.329291 24 C 2.453225 6.715052 8.616133 5.392294 5.549644 25 C 6.403249 1.322767 1.352569 11.779024 4.116809 26 C 3.743573 7.843610 9.629135 4.830630 6.819563 27 C 2.828297 6.593035 8.676359 4.831228 5.636794 28 C 4.877500 8.717835 10.571952 3.509220 7.924424 29 C 4.213396 7.606971 9.708339 3.509466 6.928208 30 C 5.069973 8.615963 10.612618 2.590977 7.976362 31 C 6.464265 9.754331 11.758184 1.162663 9.295606 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973367 2.730969 4.162089 9.480862 2.159808 34 H 4.067924 3.300848 3.916562 11.132245 2.193589 35 H 2.788832 5.287389 7.161662 9.302558 2.828823 36 H 4.057096 5.499159 6.959187 11.051049 2.764485 37 H 3.250446 6.381109 7.969304 10.119590 3.498866 38 H 3.788917 1.921114 4.050896 9.739351 1.932030 39 H 5.268637 3.537996 4.939606 11.520414 2.709143 40 H 7.581024 6.051589 5.757984 15.063255 4.726869 41 H 7.571757 5.289483 5.822735 13.982247 4.712028 42 H 6.410519 3.226026 2.152651 12.919244 4.004110 43 H 3.358015 7.318714 8.674577 7.741256 5.824134 44 H 7.105981 2.102384 2.149524 11.944763 4.950609 45 H 4.108460 8.207480 9.828102 5.631447 7.095207 46 H 2.446427 5.910072 8.071863 5.650440 4.878552 47 H 5.844301 9.637760 11.410754 3.492092 8.893826 48 H 4.842048 7.791516 9.956118 3.492745 7.269666 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431398 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938462 5.579248 7.045053 5.325972 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680409 8.326426 6.619285 4.728364 27 C 5.218688 5.878950 7.078322 5.346724 4.120639 28 C 7.360435 7.819855 9.434188 7.689394 5.975594 29 C 6.581060 7.144692 8.348178 6.620498 5.505771 30 C 7.542274 8.027904 9.448896 7.694516 6.305336 31 C 8.916431 9.353271 10.749418 8.998837 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607363 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919240 6.387161 5.615876 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821951 8.582126 6.943243 4.859594 46 H 4.565197 5.319224 6.248904 4.562719 3.713251 47 H 8.300200 8.702556 10.410473 8.673893 6.872184 48 H 7.043917 7.603015 8.609015 6.935607 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286218 6.826521 4.501791 4.967777 22 C 6.654406 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797222 1.469654 9.267086 9.165123 25 C 4.877423 4.314682 7.252687 5.542762 5.040440 26 C 9.117279 9.143838 2.509713 10.483650 10.510477 27 C 8.133887 7.595249 2.481094 9.431008 8.962485 28 C 10.316544 10.141570 3.778457 11.674541 11.520301 29 C 9.454933 8.764045 3.760549 10.735084 10.120864 30 C 10.473383 9.976697 4.270777 11.794217 11.348874 31 C 11.819980 11.195626 5.699072 13.126110 12.557727 32 H 2.736682 3.856225 4.305582 3.967578 4.822953 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123769 4.787417 4.167559 5.117465 35 H 4.548029 3.839391 4.089584 5.566255 4.988450 36 H 3.346982 3.002522 5.342227 4.128549 3.842474 37 H 4.527342 4.630583 4.294432 5.488986 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781608 7.099787 4.361673 5.342909 43 H 7.572972 8.328510 2.219775 8.915376 9.581941 44 H 5.763281 4.862500 7.957094 6.323620 5.493068 45 H 9.229251 9.525597 2.744173 10.600413 10.868393 46 H 7.384658 6.650087 2.668757 8.634115 8.002310 47 H 11.240560 11.164882 4.653918 12.608468 12.543402 48 H 9.804375 8.857228 4.628126 11.028215 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829482 2.537077 9.800743 0.000000 25 C 2.089262 7.654307 5.589873 7.957185 0.000000 26 C 8.832780 3.023224 11.093419 1.402929 9.031021 27 C 8.047415 3.775618 9.772209 1.402359 7.829145 28 C 9.883725 4.406631 12.200188 2.424391 9.869779 29 C 9.185841 4.956929 11.006875 2.425270 8.778272 30 C 10.048617 5.215271 12.166164 2.801318 9.758636 31 C 11.280686 6.619936 13.437490 4.229632 10.842409 32 H 4.931891 4.210330 4.841158 5.685562 6.023752 33 H 3.201080 3.814176 6.125396 4.662901 3.870504 34 H 2.644239 4.596456 5.107483 6.057215 4.134350 35 H 6.395062 4.866626 5.723285 4.890085 6.515650 36 H 6.130170 5.780579 4.312115 6.390234 6.560755 37 H 6.992282 4.638625 5.929271 5.349248 7.579683 38 H 3.676277 5.656399 5.115817 5.627095 3.138940 39 H 4.673780 7.271875 3.372226 7.419977 4.258822 40 H 5.013292 8.508961 2.162165 9.982555 6.291773 41 H 5.752774 9.428328 2.144642 9.837119 5.505496 42 H 1.081205 6.933266 5.137594 8.217413 3.149046 43 H 7.602570 1.080620 9.816390 2.947119 8.460699 44 H 3.135031 8.473567 6.176473 8.521376 1.081467 45 H 8.944283 2.725134 11.329611 2.165027 9.367665 46 H 7.483597 4.041561 8.876604 2.146432 7.166187 47 H 10.711990 5.065678 13.185173 3.407463 10.756203 48 H 9.546142 5.899337 11.167655 3.408631 8.920602 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074140 7.515956 8.388963 33 H 5.702577 5.025478 6.817176 6.259828 7.062623 34 H 7.053630 6.555592 8.283049 7.862078 8.645637 35 H 6.244833 4.653607 7.180612 5.842773 7.012819 36 H 7.699455 6.337510 8.754496 7.578651 8.706200 37 H 6.537400 5.502606 7.626076 6.756036 7.725640 38 H 6.922971 5.327186 7.787110 6.403099 7.564547 39 H 8.795957 7.039757 9.685863 8.116181 9.387706 40 H 11.140775 10.253879 12.380379 11.585400 12.589262 41 H 11.208757 9.502721 12.145380 10.583309 11.865243 42 H 9.154057 8.592058 10.284733 9.786223 10.577771 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592879 8.246457 10.320248 9.076180 10.086554 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382944 3.255846 0.000000 34 H 10.009861 2.600635 1.779359 0.000000 35 H 8.253053 3.058782 4.262318 4.741963 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031893 2.474115 4.856191 4.871233 1.774238 38 H 8.735380 4.031689 2.595584 3.460929 3.485534 39 H 10.537993 4.316357 4.524811 4.583187 3.536930 40 H 13.947822 4.492465 6.144168 4.647942 6.436510 41 H 13.011055 5.802915 6.595919 6.117682 5.550417 42 H 11.855698 4.892662 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653862 5.377226 5.923071 44 H 11.074542 6.955244 4.764881 5.186565 7.110756 45 H 4.579416 6.841228 5.856611 7.034458 6.728141 46 H 4.595268 5.568565 4.592428 6.086680 3.763690 47 H 2.674670 8.952494 7.678841 9.101161 8.210640 48 H 2.674656 8.044176 6.784551 8.412432 6.042082 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816762 0.000000 39 H 3.162302 4.703723 2.407471 0.000000 40 H 4.931349 6.133355 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344422 4.653008 43 H 6.815868 5.598942 6.650991 8.332528 9.348824 44 H 7.244220 8.325857 3.662486 4.640538 7.107506 45 H 8.026965 6.782047 7.417671 9.289809 11.168918 46 H 5.484466 4.851469 4.468835 6.039696 9.508458 47 H 9.750031 8.557645 8.798337 10.735789 13.276506 48 H 7.809848 7.144072 6.524230 8.104411 11.935771 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473563 7.597257 0.000000 44 H 5.767378 4.166331 9.282254 0.000000 45 H 11.639413 9.143765 2.246336 10.010924 0.000000 46 H 8.494639 8.087924 4.795981 7.560285 4.296988 47 H 13.190842 11.066369 4.697614 11.212167 2.451832 48 H 10.536130 10.232588 6.345081 9.104633 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965806230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2619 194. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2709 1525. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002915 -0.000001798 2 9 0.000000303 -0.000002225 -0.000000736 3 9 -0.000000066 0.000001168 -0.000000170 4 8 -0.000000171 0.000001323 0.000000530 5 7 -0.000000141 -0.000000940 0.000002778 6 7 0.000000344 -0.000000134 -0.000001262 7 7 -0.000000214 0.000000391 0.000003356 8 7 -0.000000154 -0.000001196 0.000004926 9 7 -0.000000396 0.000002428 0.000000016 10 6 0.000000080 0.000000066 0.000000036 11 6 0.000000043 -0.000000401 -0.000001665 12 6 0.000000061 -0.000001301 0.000001231 13 6 0.000000034 0.000000349 0.000000007 14 6 0.000000043 0.000000987 -0.000002658 15 6 0.000000315 -0.000000944 -0.000001510 16 6 0.000000063 -0.000000879 -0.000000148 17 6 -0.000000341 0.000001780 0.000000147 18 6 -0.000000013 -0.000001065 -0.000001402 19 6 0.000000052 -0.000000562 -0.000000507 20 6 -0.000000272 0.000002056 0.000000313 21 6 -0.000000046 -0.000001844 0.000003613 22 6 0.000000409 -0.000002547 -0.000001766 23 6 -0.000000102 0.000000912 -0.000000202 24 6 -0.000000042 -0.000000323 -0.000001156 25 6 -0.000000186 0.000000089 0.000004659 26 6 0.000000148 -0.000001146 -0.000001080 27 6 -0.000000011 0.000001253 -0.000000760 28 6 0.000000199 -0.000000385 -0.000000902 29 6 -0.000000272 0.000001910 -0.000000372 30 6 -0.000000318 0.000001109 -0.000000613 31 6 0.000000083 0.000001959 -0.000000357 32 1 0.000000222 -0.000001298 -0.000001931 33 1 0.000000132 -0.000001407 0.000001327 34 1 0.000000216 -0.000002409 0.000000835 35 1 -0.000000091 0.000001941 -0.000002243 36 1 -0.000000033 0.000001437 -0.000002686 37 1 0.000000141 0.000000680 -0.000003782 38 1 -0.000000283 0.000001401 0.000001705 39 1 -0.000000331 0.000002672 0.000000617 40 1 0.000000230 -0.000001482 -0.000000750 41 1 -0.000000393 0.000003197 0.000000530 42 1 0.000000176 -0.000002884 0.000003111 43 1 0.000000500 -0.000003465 -0.000001849 44 1 -0.000000454 0.000001021 0.000005633 45 1 0.000000374 -0.000002318 -0.000001423 46 1 -0.000000164 0.000001847 -0.000000581 47 1 0.000000220 -0.000001042 -0.000000955 48 1 -0.000000351 0.000003138 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001524 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 0.000000048 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 118 DE= -9.09D-13 DEPred=-2.03D-11 R= 4.49D-02 Trust test= 4.49D-02 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 0 Eigenvalues --- 0.00036 0.00179 0.00276 0.00307 0.00490 Eigenvalues --- 0.00555 0.00999 0.01240 0.01500 0.01551 Eigenvalues --- 0.01815 0.01940 0.01971 0.02066 0.02095 Eigenvalues --- 0.02124 0.02141 0.02165 0.02176 0.02190 Eigenvalues --- 0.02210 0.02215 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02385 0.02472 Eigenvalues --- 0.02521 0.02895 0.03024 0.03948 0.04668 Eigenvalues --- 0.04885 0.04967 0.05552 0.05615 0.05666 Eigenvalues --- 0.05734 0.05891 0.06457 0.06902 0.07203 Eigenvalues --- 0.07525 0.08243 0.09044 0.09442 0.12412 Eigenvalues --- 0.13720 0.14745 0.15139 0.15492 0.15948 Eigenvalues --- 0.15995 0.16001 0.16006 0.16012 0.16043 Eigenvalues --- 0.16065 0.16116 0.16249 0.16876 0.17068 Eigenvalues --- 0.17813 0.18703 0.20798 0.21518 0.21975 Eigenvalues --- 0.22663 0.22874 0.23329 0.23884 0.24117 Eigenvalues --- 0.24265 0.24509 0.24939 0.24980 0.25020 Eigenvalues --- 0.25245 0.25858 0.26139 0.26717 0.27387 Eigenvalues --- 0.28753 0.29402 0.29933 0.30820 0.31570 Eigenvalues --- 0.31966 0.32980 0.33789 0.34456 0.34498 Eigenvalues --- 0.34552 0.34579 0.34805 0.35286 0.35416 Eigenvalues --- 0.35417 0.35444 0.35520 0.35588 0.35602 Eigenvalues --- 0.35714 0.35897 0.36030 0.36164 0.36488 Eigenvalues --- 0.36784 0.41334 0.42073 0.42617 0.42952 Eigenvalues --- 0.43066 0.44066 0.45451 0.45943 0.46206 Eigenvalues --- 0.46490 0.47168 0.47388 0.47690 0.47976 Eigenvalues --- 0.48923 0.49359 0.50391 0.50506 0.52313 Eigenvalues --- 0.53204 0.54402 0.56628 0.57423 0.61273 Eigenvalues --- 0.63390 0.66028 1.26979 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-3.55463812D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38989 0.61011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 -0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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=-1.942527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701375 2.561187 2 9 0 -3.564267 -1.136312 1.728138 3 9 0 -6.998725 -1.092924 -1.443941 4 8 0 -0.864813 0.296769 -1.249729 5 7 0 -2.135898 2.031924 0.742696 6 7 0 1.551024 -1.019908 0.226950 7 7 0 -1.833868 2.740148 -0.365680 8 7 0 -3.515699 3.729785 0.759784 9 7 0 8.659683 0.910902 -1.678111 10 6 0 -1.554963 -0.206873 -0.135088 11 6 0 -0.884063 -1.560069 0.255037 12 6 0 -1.434261 0.798755 1.032662 13 6 0 -3.029956 -0.450568 -0.476178 14 6 0 -0.801537 -2.504375 -0.945394 15 6 0 0.479744 -1.381697 0.865170 16 6 0 -3.962326 -0.899077 0.459792 17 6 0 -3.507831 -0.232040 -1.769785 18 6 0 2.650983 -0.965547 1.052775 19 6 0 -5.296979 -1.122478 0.166605 20 6 0 -4.838922 -0.442342 -2.115221 21 6 0 -3.140149 2.632417 1.397451 22 6 0 2.402169 -1.304273 2.359818 23 6 0 -5.712413 -0.884552 -1.134647 24 6 0 3.947840 -0.566668 0.488028 25 6 0 -2.691188 3.746063 -0.312298 26 6 0 5.110756 -0.517845 1.271259 27 6 0 4.033830 -0.223863 -0.869065 28 6 0 6.322872 -0.138893 0.720195 29 6 0 5.241087 0.156607 -1.431952 30 6 0 6.395037 0.201293 -0.638400 31 6 0 7.643437 0.592495 -1.211585 32 1 0 -1.525318 -2.012132 1.017932 33 1 0 -0.377114 1.029837 1.187028 34 1 0 -1.850472 0.392188 1.954321 35 1 0 -0.146614 -2.086697 -1.711494 36 1 0 -1.792525 -2.664948 -1.377589 37 1 0 -0.401285 -3.472322 -0.633019 38 1 0 -1.066622 1.250626 -1.305540 39 1 0 -2.801701 0.105758 -2.519908 40 1 0 -5.984012 -1.469555 0.929079 41 1 0 -5.197461 -0.269580 -3.123647 42 1 0 -3.552827 2.246282 2.319189 43 1 0 3.084785 -1.344048 3.196593 44 1 0 -2.712593 4.514161 -1.073309 45 1 0 5.075939 -0.778921 2.323697 46 1 0 3.135684 -0.260284 -1.475057 47 1 0 7.215939 -0.105005 1.334902 48 1 0 5.296557 0.419974 -2.482875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596228 4.267138 6.292363 0.000000 5 N 5.057319 3.612348 6.180060 2.931924 0.000000 6 N 2.560017 5.332290 8.711797 3.122577 4.813841 7 N 5.913823 4.733424 6.521567 2.773213 1.349556 8 N 7.137515 4.961751 6.344005 4.780265 2.187893 9 N 9.346055 12.853738 15.787840 9.553884 11.120322 10 C 3.849571 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655241 2.960591 6.377717 2.405321 1.448130 13 C 5.008287 2.369545 4.135253 2.417589 2.906503 14 C 3.917926 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222212 1.350345 3.589080 3.734581 3.465060 17 C 6.249061 3.613359 3.610212 2.745112 3.649698 18 C 2.535368 6.254167 9.968283 4.388141 5.656431 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395746 4.108254 2.353428 4.133873 4.647152 21 C 5.939209 3.806908 6.069620 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124972 5.859979 23 C 7.489814 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635059 11.128195 5.189118 6.620378 25 C 7.055325 5.363137 6.576571 4.013982 2.087973 26 C 4.698442 8.709034 12.423469 6.536544 7.700306 27 C 4.972833 8.081405 11.081652 4.940918 6.764015 28 C 6.072930 9.988309 13.529915 7.465469 8.732912 29 C 6.289789 9.444155 12.303433 6.110226 7.916174 30 C 6.761423 10.323635 13.480236 7.286170 8.833770 31 C 8.185746 11.715092 14.740676 8.513474 10.076039 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258778 3.891394 7.434638 2.590950 2.072422 34 H 3.393674 2.307502 6.344939 3.353590 2.058698 35 H 4.382844 4.941119 6.928968 2.531788 5.190698 36 H 4.786446 3.888616 5.438766 3.106246 5.164699 37 H 3.829637 4.586552 7.060123 3.847237 5.932807 38 H 5.193100 4.597707 6.379751 0.976568 2.439067 39 H 6.457732 4.491118 4.495504 2.324085 3.846816 40 H 6.933464 2.569963 2.608202 5.837234 5.206062 41 H 8.351477 5.192145 2.596894 4.754383 5.442307 42 H 5.844852 3.433863 6.098005 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169390 6.683886 44 H 7.989766 6.364063 7.067369 4.607799 3.129209 45 H 4.428952 8.668079 12.652716 7.015627 7.900064 46 H 4.904742 7.477783 10.168604 4.045375 6.161350 47 H 6.771439 10.836562 14.517390 8.493544 9.611141 48 H 7.113939 9.933220 12.431501 6.284768 8.260998 6 7 8 9 10 6 N 0.000000 7 N 5.093793 0.000000 8 N 6.965284 2.252688 0.000000 9 N 7.608569 10.732345 12.733002 0.000000 10 C 3.230983 2.969158 4.488046 10.390829 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587287 2.425707 3.605244 10.452204 1.545800 13 C 4.669466 3.409326 4.386217 11.829873 1.533406 14 C 3.018704 5.376505 7.009926 10.085419 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296010 4.660025 12.929106 2.574573 17 C 5.495426 3.688844 4.700515 12.221421 2.546873 18 C 1.376535 5.988161 7.756285 6.861726 4.435830 19 C 6.849036 5.215011 5.202814 14.224135 3.864198 20 C 6.830136 4.713755 5.236718 13.573307 3.841973 21 C 6.059427 2.196954 1.323584 12.314980 3.594866 22 C 2.313965 6.459852 7.932403 7.769708 4.804970 23 C 7.391197 5.364035 5.450370 14.494004 4.329291 24 C 2.453225 6.715057 8.616134 5.392294 5.549645 25 C 6.403252 1.322767 1.352569 11.779043 4.116809 26 C 3.743574 7.843590 9.629107 4.830630 6.819555 27 C 2.828297 6.593075 8.676397 4.831228 5.636810 28 C 4.877501 8.717821 10.571931 3.509220 7.924419 29 C 4.213396 7.607010 9.708378 3.509466 6.928223 30 C 5.069974 8.615976 10.612628 2.590977 7.976367 31 C 6.464266 9.754347 11.758197 1.162663 9.295612 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973368 2.730970 4.162088 9.480868 2.159808 34 H 4.067923 3.300848 3.916562 11.132250 2.193589 35 H 2.788831 5.287389 7.161663 9.302558 2.828823 36 H 4.057095 5.499157 6.959188 11.051048 2.764484 37 H 3.250445 6.381109 7.969305 10.119586 3.498866 38 H 3.788921 1.921114 4.050897 9.739365 1.932030 39 H 5.268640 3.537995 4.939610 11.520425 2.709143 40 H 7.581024 6.051586 5.757983 15.063260 4.726869 41 H 7.571760 5.289481 5.822739 13.982258 4.712028 42 H 6.410519 3.226026 2.152651 12.919251 4.004111 43 H 3.358015 7.318715 8.674572 7.741255 5.824133 44 H 7.105985 2.102384 2.149524 11.944786 4.950609 45 H 4.108461 8.207438 9.828047 5.631447 7.095191 46 H 2.446427 5.910141 8.071931 5.650440 4.878580 47 H 5.844302 9.637732 11.410715 3.492092 8.893816 48 H 4.842048 7.791578 9.956181 3.492745 7.269688 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449987 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832720 5.824579 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431397 22 C 3.910863 4.571899 6.187056 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579248 7.045055 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680390 8.326420 6.619295 4.728364 27 C 5.218690 5.878974 7.078335 5.346712 4.120640 28 C 7.360436 7.819842 9.434185 7.689401 5.975594 29 C 6.581061 7.144714 8.348192 6.620488 5.505772 30 C 7.542276 8.027909 9.448901 7.694515 6.305337 31 C 8.916432 9.353277 10.749424 8.998836 7.715494 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124553 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707707 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615874 43 H 4.944812 5.449401 7.188714 5.797060 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821916 8.582112 6.943261 4.859593 46 H 4.565198 5.319269 6.248927 4.562696 3.713253 47 H 8.300201 8.702533 10.410465 8.673906 6.872184 48 H 7.043919 7.603051 8.609036 6.935590 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286221 6.826519 4.501792 4.967780 22 C 6.654403 7.289130 1.372955 8.007503 8.555834 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797226 1.469654 9.267087 9.165126 25 C 4.877422 4.314682 7.252688 5.542760 5.040440 26 C 9.117272 9.143834 2.509713 10.483644 10.510474 27 C 8.133898 7.595263 2.481095 9.431019 8.962498 28 C 10.316540 10.141569 3.778457 11.674538 11.520300 29 C 9.454945 8.764060 3.760550 10.735095 10.120878 30 C 10.473387 9.976704 4.270777 11.794221 11.348882 31 C 11.819985 11.195635 5.699072 13.126115 12.557736 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628905 5.466149 5.742812 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548031 3.839393 4.089585 5.566258 4.988452 36 H 3.346984 3.002521 5.342227 4.128552 3.842475 37 H 4.527344 4.630583 4.294433 5.488987 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781612 7.099782 4.361677 5.342914 43 H 7.572969 8.328509 2.219775 8.915373 9.581940 44 H 5.763278 4.862500 7.957096 6.323617 5.493066 45 H 9.229237 9.525586 2.744173 10.600401 10.868383 46 H 7.384677 6.650110 2.668757 8.634132 8.002331 47 H 11.240551 11.164877 4.653918 12.608460 12.543397 48 H 9.804392 8.857250 4.628126 11.028232 10.178737 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039557 8.844992 0.000000 24 C 7.829482 2.537077 9.800745 0.000000 25 C 2.089262 7.654305 5.589871 7.957190 0.000000 26 C 8.832753 3.023223 11.093415 1.402930 9.030997 27 C 8.047447 3.775618 9.772221 1.402359 7.829187 28 C 9.883704 4.406630 12.200186 2.424391 9.869762 29 C 9.185874 4.956929 11.006887 2.425270 8.778315 30 C 10.048624 5.215270 12.166169 2.801318 9.758649 31 C 11.280695 6.619936 13.437497 4.229632 10.842425 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814173 6.125396 4.662902 3.870505 34 H 2.644239 4.596451 5.107483 6.057214 4.134350 35 H 6.395063 4.866627 5.723288 4.890085 6.515651 36 H 6.130172 5.780580 4.312117 6.390234 6.560755 37 H 6.992283 4.638627 5.929272 5.349248 7.579684 38 H 3.676278 5.656401 5.115815 5.627101 3.138941 39 H 4.673784 7.271875 3.372226 7.419982 4.258823 40 H 5.013293 8.508958 2.162165 9.982555 6.291771 41 H 5.752778 9.428327 2.144642 9.837123 5.505495 42 H 1.081205 6.933258 5.137599 8.217411 3.149046 43 H 7.602565 1.080620 9.816388 2.947118 8.460698 44 H 3.135031 8.473566 6.176470 8.521382 1.081467 45 H 8.944231 2.725133 11.329600 2.165027 9.367616 46 H 7.483656 4.041562 8.876622 2.146432 7.166259 47 H 10.711954 5.065677 13.185168 3.407463 10.756169 48 H 9.546195 5.899338 11.167674 3.408630 8.920670 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806949 6.137002 8.074141 7.515956 8.388964 33 H 5.702555 5.025506 6.817160 6.259853 7.062628 34 H 7.053611 6.555611 8.283035 7.862096 8.645639 35 H 6.244842 4.653596 7.180620 5.842763 7.012819 36 H 7.699464 6.337500 8.754503 7.578643 8.706200 37 H 6.537416 5.502586 7.626089 6.756018 7.725638 38 H 6.922961 5.327217 7.787104 6.403128 7.564558 39 H 8.795954 7.039774 9.685863 8.116198 9.387715 40 H 11.140768 10.253888 12.380375 11.585409 12.589265 41 H 11.208755 9.502735 12.145381 10.583324 11.865251 42 H 9.154028 8.592086 10.284711 9.786251 10.577775 43 H 2.914460 4.322624 4.250900 5.322126 5.296510 44 H 9.592856 8.246503 10.320232 9.076228 10.086570 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382950 3.255847 0.000000 34 H 10.009865 2.600636 1.779359 0.000000 35 H 8.253053 3.058782 4.262316 4.741962 0.000000 36 H 9.983781 2.497216 4.715090 4.522285 1.776201 37 H 9.031890 2.474114 4.856190 4.871233 1.774238 38 H 8.735393 4.031689 2.595585 3.460929 3.485533 39 H 10.538004 4.316355 4.524811 4.583187 3.536931 40 H 13.947826 4.492465 6.144168 4.647942 6.436513 41 H 13.011065 5.802913 6.595919 6.117682 5.550419 42 H 11.855704 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653861 5.377222 5.923072 44 H 11.074563 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841230 5.856570 7.034423 6.728158 46 H 4.595268 5.568564 4.592479 6.086716 3.763665 47 H 2.674670 8.952495 7.678814 9.101137 8.210653 48 H 2.674656 8.044176 6.784590 8.412461 6.042064 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703722 2.407470 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344426 4.653011 43 H 6.815869 5.598943 6.650993 8.332528 9.348821 44 H 7.244219 8.325858 3.662487 4.640539 7.107503 45 H 8.026981 6.782077 7.417646 9.289799 11.168905 46 H 5.484447 4.851430 4.468888 6.039722 9.508473 47 H 9.750043 8.557666 8.798323 10.735785 13.276498 48 H 7.809833 7.144042 6.524274 8.104436 11.935786 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473563 7.597249 0.000000 44 H 5.767377 4.166331 9.282255 0.000000 45 H 11.639405 9.143712 2.246332 10.010874 0.000000 46 H 8.494660 8.087976 4.795982 7.560362 4.296988 47 H 13.190839 11.066331 4.697612 11.212132 2.451832 48 H 10.536152 10.232635 6.345081 9.104709 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760315 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3963325997 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3343 2813. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2421. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3517 230. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000464 -0.000002890 -0.000001996 2 9 0.000000306 -0.000002219 -0.000000731 3 9 -0.000000175 0.000001157 -0.000000205 4 8 -0.000000181 0.000001383 0.000000585 5 7 0.000000055 -0.000001096 0.000002653 6 7 -0.000000022 -0.000000199 -0.000001260 7 7 -0.000000286 0.000000227 0.000003585 8 7 -0.000000177 -0.000001023 0.000004745 9 7 -0.000000247 0.000002486 -0.000000046 10 6 -0.000000074 0.000000030 0.000000084 11 6 0.000000185 -0.000000363 -0.000001473 12 6 0.000000086 -0.000001281 0.000001209 13 6 -0.000000097 0.000000286 0.000000042 14 6 0.000000032 0.000001015 -0.000002631 15 6 0.000000118 -0.000000992 -0.000001556 16 6 0.000000172 -0.000000774 -0.000000479 17 6 -0.000000184 0.000001759 0.000000395 18 6 0.000000338 -0.000001043 -0.000001334 19 6 0.000000127 -0.000000562 -0.000000418 20 6 -0.000000248 0.000002081 0.000000222 21 6 0.000000068 -0.000001820 0.000003483 22 6 0.000000401 -0.000002538 -0.000001693 23 6 -0.000000093 0.000000879 -0.000000095 24 6 0.000000159 -0.000000316 -0.000001014 25 6 -0.000000334 0.000000177 0.000004795 26 6 0.000000218 -0.000001129 -0.000001220 27 6 -0.000000164 0.000001226 -0.000000639 28 6 0.000000061 -0.000000456 -0.000000853 29 6 -0.000000224 0.000001993 -0.000000495 30 6 -0.000000047 0.000001128 -0.000000454 31 6 -0.000000256 0.000001852 -0.000000238 32 1 0.000000292 -0.000001269 -0.000002007 33 1 0.000000071 -0.000001401 0.000001337 34 1 0.000000247 -0.000002355 0.000000785 35 1 -0.000000099 0.000001907 -0.000002263 36 1 -0.000000002 0.000001428 -0.000002690 37 1 0.000000141 0.000000669 -0.000003804 38 1 -0.000000251 0.000001381 0.000001671 39 1 -0.000000368 0.000002665 0.000000604 40 1 0.000000208 -0.000001478 -0.000000758 41 1 -0.000000418 0.000003194 0.000000489 42 1 0.000000148 -0.000002923 0.000003191 43 1 0.000000523 -0.000003460 -0.000001838 44 1 -0.000000450 0.000001016 0.000005627 45 1 0.000000369 -0.000002343 -0.000001510 46 1 -0.000000195 0.000001887 -0.000000636 47 1 0.000000173 -0.000001080 -0.000001007 48 1 -0.000000373 0.000003184 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000031 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 22 23 24 25 26 27 28 29 30 31 32 33 34 119 DE= -5.00D-12 DEPred=-1.94D-11 R= 2.58D-01 Trust test= 2.58D-01 RLast= 8.21D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 -1 Eigenvalues --- 0.00048 0.00197 0.00275 0.00307 0.00479 Eigenvalues --- 0.00554 0.00997 0.01237 0.01501 0.01539 Eigenvalues --- 0.01815 0.01924 0.01970 0.02066 0.02096 Eigenvalues --- 0.02122 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02209 0.02215 0.02224 0.02240 0.02253 Eigenvalues --- 0.02269 0.02277 0.02294 0.02382 0.02470 Eigenvalues --- 0.02521 0.02873 0.03014 0.03943 0.04690 Eigenvalues --- 0.04884 0.04962 0.05546 0.05611 0.05667 Eigenvalues --- 0.05683 0.05879 0.06502 0.06889 0.07151 Eigenvalues --- 0.07506 0.08232 0.09056 0.09423 0.12360 Eigenvalues --- 0.13712 0.14603 0.14967 0.15486 0.15947 Eigenvalues --- 0.15994 0.16001 0.16007 0.16012 0.16042 Eigenvalues --- 0.16066 0.16115 0.16241 0.16868 0.17031 Eigenvalues --- 0.17809 0.18625 0.20603 0.21363 0.21957 Eigenvalues --- 0.22613 0.22813 0.23332 0.23890 0.24095 Eigenvalues --- 0.24270 0.24515 0.24941 0.24974 0.25010 Eigenvalues --- 0.25236 0.25859 0.26012 0.26725 0.27385 Eigenvalues --- 0.28615 0.29369 0.29522 0.30791 0.31574 Eigenvalues --- 0.31977 0.32942 0.33771 0.34455 0.34493 Eigenvalues --- 0.34550 0.34594 0.34797 0.35274 0.35415 Eigenvalues --- 0.35417 0.35447 0.35519 0.35575 0.35601 Eigenvalues --- 0.35704 0.35877 0.36041 0.36158 0.36488 Eigenvalues --- 0.36675 0.41306 0.42021 0.42576 0.42910 Eigenvalues --- 0.43046 0.43928 0.45411 0.45943 0.46205 Eigenvalues --- 0.46460 0.47140 0.47466 0.47675 0.47968 Eigenvalues --- 0.48902 0.49314 0.50088 0.50555 0.52272 Eigenvalues --- 0.53110 0.54399 0.56601 0.57391 0.61264 Eigenvalues --- 0.63396 0.65972 1.26952 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-1.70423701D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57543 0.42457 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 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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=-6.369279D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701372 2.561191 2 9 0 -3.564268 -1.136310 1.728139 3 9 0 -6.998724 -1.092926 -1.443942 4 8 0 -0.864812 0.296766 -1.249728 5 7 0 -2.135898 2.031925 0.742693 6 7 0 1.551024 -1.019908 0.226953 7 7 0 -1.833865 2.740148 -0.365683 8 7 0 -3.515699 3.729786 0.759775 9 7 0 8.659680 0.910906 -1.678114 10 6 0 -1.554963 -0.206874 -0.135087 11 6 0 -0.884063 -1.560069 0.255041 12 6 0 -1.434261 0.798756 1.032662 13 6 0 -3.029955 -0.450568 -0.476178 14 6 0 -0.801537 -2.504378 -0.945388 15 6 0 0.479744 -1.381697 0.865173 16 6 0 -3.962326 -0.899077 0.459793 17 6 0 -3.507830 -0.232042 -1.769786 18 6 0 2.650983 -0.965547 1.052777 19 6 0 -5.296978 -1.122478 0.166605 20 6 0 -4.838921 -0.442345 -2.115222 21 6 0 -3.140151 2.632419 1.397444 22 6 0 2.402169 -1.304271 2.359821 23 6 0 -5.712412 -0.884554 -1.134648 24 6 0 3.947839 -0.566668 0.488029 25 6 0 -2.691186 3.746063 -0.312305 26 6 0 5.110761 -0.517864 1.271255 27 6 0 4.033825 -0.223844 -0.869060 28 6 0 6.322876 -0.138910 0.720190 29 6 0 5.241081 0.156627 -1.431947 30 6 0 6.395036 0.201295 -0.638401 31 6 0 7.643435 0.592498 -1.211587 32 1 0 -1.525318 -2.012131 1.017937 33 1 0 -0.377114 1.029838 1.187028 34 1 0 -1.850473 0.392191 1.954321 35 1 0 -0.146614 -2.086702 -1.711489 36 1 0 -1.792526 -2.664951 -1.377583 37 1 0 -0.401286 -3.472324 -0.633012 38 1 0 -1.066619 1.250624 -1.305540 39 1 0 -2.801699 0.105755 -2.519908 40 1 0 -5.984012 -1.469554 0.929079 41 1 0 -5.197459 -0.269584 -3.123648 42 1 0 -3.552830 2.246285 2.319182 43 1 0 3.084785 -1.344043 3.196595 44 1 0 -2.712589 4.514159 -1.073317 45 1 0 5.075948 -0.778956 2.323689 46 1 0 3.135676 -0.260252 -1.475048 47 1 0 7.215946 -0.105037 1.334892 48 1 0 5.296547 0.420008 -2.482867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596228 4.267137 6.292364 0.000000 5 N 5.057320 3.612348 6.180061 2.931924 0.000000 6 N 2.560017 5.332290 8.711797 3.122576 4.813841 7 N 5.913823 4.733425 6.521569 2.773213 1.349556 8 N 7.137517 4.961752 6.344004 4.780264 2.187893 9 N 9.346056 12.853737 15.787837 9.553880 11.120319 10 C 3.849571 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655242 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080691 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222214 1.350345 3.589080 3.734581 3.465061 17 C 6.249062 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388140 5.656432 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647152 21 C 5.939211 3.806908 6.069618 4.199995 1.340827 22 C 1.710502 6.002134 10.143474 5.124971 5.859980 23 C 7.489816 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635059 11.128194 5.189116 6.620378 25 C 7.055326 5.363138 6.576572 4.013982 2.087973 26 C 4.698442 8.709038 12.423470 6.536547 7.700316 27 C 4.972833 8.081402 11.081648 4.940909 6.764002 28 C 6.072930 9.988312 13.529916 7.465470 8.732919 29 C 6.289789 9.444152 12.303428 6.110218 7.916162 30 C 6.761423 10.323635 13.480234 7.286166 8.833768 31 C 8.185746 11.715092 14.740673 8.513470 10.076036 32 H 2.767336 2.329971 6.071570 3.302965 4.099141 33 H 3.258778 3.891394 7.434638 2.590950 2.072422 34 H 3.393676 2.307502 6.344939 3.353590 2.058698 35 H 4.382844 4.941118 6.928967 2.531788 5.190698 36 H 4.786446 3.888614 5.438765 3.106247 5.164699 37 H 3.829636 4.586551 7.060123 3.847237 5.932807 38 H 5.193100 4.597707 6.379753 0.976568 2.439067 39 H 6.457733 4.491118 4.495504 2.324086 3.846815 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442306 42 H 5.844856 3.433862 6.098001 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169389 6.683886 44 H 7.989766 6.364065 7.067370 4.607798 3.129209 45 H 4.428953 8.668086 12.652720 7.015633 7.900083 46 H 4.904741 7.477776 10.168597 4.045360 6.161326 47 H 6.771440 10.836567 14.517392 8.493548 9.611154 48 H 7.113939 9.933214 12.431493 6.284757 8.260977 6 7 8 9 10 6 N 0.000000 7 N 5.093792 0.000000 8 N 6.965283 2.252688 0.000000 9 N 7.608569 10.732338 12.732998 0.000000 10 C 3.230983 2.969158 4.488046 10.390827 0.000000 11 C 2.494435 4.447391 5.929825 10.046185 1.559950 12 C 3.587288 2.425707 3.605244 10.452202 1.545800 13 C 4.669466 3.409327 4.386216 11.829870 1.533406 14 C 3.018704 5.376505 7.009926 10.085419 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296011 4.660025 12.929104 2.574573 17 C 5.495425 3.688845 4.700513 12.221417 2.546873 18 C 1.376535 5.988160 7.756286 6.861726 4.435830 19 C 6.849036 5.215013 5.202814 14.224133 3.864198 20 C 6.830135 4.713757 5.236716 13.573303 3.841973 21 C 6.059427 2.196954 1.323584 12.314977 3.594865 22 C 2.313965 6.459852 7.932405 7.769708 4.804970 23 C 7.391196 5.364037 5.450369 14.494001 4.329291 24 C 2.453225 6.715055 8.616134 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779037 4.116809 26 C 3.743574 7.843598 9.629120 4.830630 6.819559 27 C 2.828297 6.593059 8.676382 4.831228 5.636803 28 C 4.877501 8.717827 10.571941 3.509220 7.924422 29 C 4.213396 7.606994 9.708363 3.509466 6.928217 30 C 5.069973 8.615971 10.612625 2.590977 7.976365 31 C 6.464265 9.754341 11.758193 1.162663 9.295610 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973368 2.730970 4.162088 9.480867 2.159808 34 H 4.067924 3.300848 3.916562 11.132249 2.193589 35 H 2.788831 5.287389 7.161662 9.302558 2.828823 36 H 4.057095 5.499158 6.959187 11.051049 2.764484 37 H 3.250445 6.381109 7.969304 10.119587 3.498866 38 H 3.788919 1.921114 4.050896 9.739359 1.932030 39 H 5.268639 3.537996 4.939607 11.520421 2.709143 40 H 7.581024 6.051588 5.757984 15.063259 4.726869 41 H 7.571759 5.289482 5.822736 13.982254 4.712028 42 H 6.410520 3.226026 2.152651 12.919250 4.004110 43 H 3.358015 7.318714 8.674574 7.741255 5.824133 44 H 7.105983 2.102384 2.149524 11.944777 4.950609 45 H 4.108461 8.207455 9.828071 5.631447 7.095198 46 H 2.446427 5.910112 8.071903 5.650440 4.878569 47 H 5.844302 9.637744 11.410733 3.492093 8.893821 48 H 4.842048 7.791553 9.956156 3.492745 7.269679 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431397 22 C 3.910863 4.571901 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579249 7.045055 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680399 8.326422 6.619290 4.728364 27 C 5.218689 5.878964 7.078330 5.346717 4.120640 28 C 7.360436 7.819848 9.434186 7.689398 5.975594 29 C 6.581060 7.144706 8.348187 6.620492 5.505772 30 C 7.542275 8.027908 9.448899 7.694515 6.305337 31 C 8.916432 9.353275 10.749422 8.998836 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745977 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629057 5.707707 3.426358 5.391035 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615875 43 H 4.944812 5.449402 7.188714 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356978 6.821931 8.582118 6.943253 4.859593 46 H 4.565197 5.319251 6.248917 4.562706 3.713252 47 H 8.300201 8.702544 10.410469 8.673900 6.872184 48 H 7.043918 7.603037 8.609027 6.935597 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814387 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286219 6.826520 4.501791 4.967778 22 C 6.654404 7.289130 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797224 1.469654 9.267087 9.165125 25 C 4.877423 4.314681 7.252688 5.542761 5.040440 26 C 9.117275 9.143836 2.509713 10.483646 10.510475 27 C 8.133893 7.595257 2.481095 9.431014 8.962493 28 C 10.316542 10.141569 3.778457 11.674539 11.520301 29 C 9.454940 8.764054 3.760550 10.735091 10.120872 30 C 10.473385 9.976701 4.270777 11.794219 11.348879 31 C 11.819983 11.195631 5.699072 13.126113 12.557733 32 H 2.736681 3.856224 4.305582 3.967577 4.822953 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123769 4.787415 4.167559 5.117465 35 H 4.548030 3.839392 4.089584 5.566257 4.988452 36 H 3.346983 3.002522 5.342227 4.128550 3.842475 37 H 4.527343 4.630583 4.294433 5.488986 5.574076 38 H 4.015312 2.893671 4.928858 5.069000 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781609 7.099785 4.361674 5.342911 43 H 7.572970 8.328509 2.219775 8.915374 9.581940 44 H 5.763280 4.862500 7.957095 6.323619 5.493067 45 H 9.229243 9.525591 2.744174 10.600406 10.868387 46 H 7.384669 6.650101 2.668757 8.634125 8.002323 47 H 11.240555 11.164879 4.653918 12.608464 12.543399 48 H 9.804385 8.857241 4.628126 11.028225 10.178729 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039555 8.844993 0.000000 24 C 7.829483 2.537077 9.800744 0.000000 25 C 2.089262 7.654306 5.589872 7.957188 0.000000 26 C 8.832765 3.023223 11.093417 1.402930 9.031008 27 C 8.047435 3.775618 9.772216 1.402359 7.829170 28 C 9.883714 4.406631 12.200187 2.424391 9.869770 29 C 9.185861 4.956929 11.006882 2.425270 8.778297 30 C 10.048622 5.215270 12.166167 2.801318 9.758644 31 C 11.280693 6.619936 13.437494 4.229632 10.842420 32 H 4.931891 4.210329 4.841158 5.685562 6.023751 33 H 3.201080 3.814174 6.125396 4.662902 3.870504 34 H 2.644239 4.596453 5.107482 6.057215 4.134350 35 H 6.395063 4.866627 5.723287 4.890085 6.515651 36 H 6.130171 5.780579 4.312116 6.390234 6.560755 37 H 6.992283 4.638627 5.929271 5.349248 7.579683 38 H 3.676277 5.656399 5.115816 5.627098 3.138940 39 H 4.673781 7.271875 3.372226 7.419980 4.258822 40 H 5.013292 8.508959 2.162165 9.982555 6.291772 41 H 5.752775 9.428328 2.144642 9.837121 5.505495 42 H 1.081205 6.933262 5.137595 8.217413 3.149046 43 H 7.602567 1.080620 9.816389 2.947119 8.460698 44 H 3.135031 8.473566 6.176472 8.521380 1.081467 45 H 8.944254 2.725133 11.329605 2.165027 9.367637 46 H 7.483632 4.041562 8.876614 2.146432 7.166230 47 H 10.711970 5.065677 13.185170 3.407463 10.756184 48 H 9.546174 5.899338 11.167666 3.408631 8.920642 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702565 5.025495 6.817168 6.259844 7.062627 34 H 7.053620 6.555604 8.283042 7.862089 8.645639 35 H 6.244838 4.653600 7.180617 5.842767 7.012819 36 H 7.699460 6.337504 8.754500 7.578646 8.706200 37 H 6.537409 5.502594 7.626083 6.756025 7.725638 38 H 6.922965 5.327204 7.787106 6.403116 7.564553 39 H 8.795956 7.039767 9.685864 8.116191 9.387711 40 H 11.140771 10.253885 12.380377 11.585405 12.589263 41 H 11.208756 9.502729 12.145381 10.583318 11.865248 42 H 9.154042 8.592075 10.284722 9.786241 10.577775 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592866 8.246484 10.320239 9.076209 10.086564 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382949 3.255846 0.000000 34 H 10.009865 2.600635 1.779359 0.000000 35 H 8.253053 3.058782 4.262317 4.741962 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031891 2.474115 4.856190 4.871233 1.774238 38 H 8.735388 4.031689 2.595585 3.460929 3.485534 39 H 10.538000 4.316356 4.524811 4.583187 3.536931 40 H 13.947825 4.492465 6.144168 4.647941 6.436512 41 H 13.011061 5.802914 6.595919 6.117682 5.550418 42 H 11.855703 4.892663 3.584228 2.543385 6.828132 43 H 6.630501 5.142562 4.653861 5.377224 5.923072 44 H 11.074555 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856587 7.034438 6.728151 46 H 4.595268 5.568565 4.592458 6.086702 3.763675 47 H 2.674670 8.952495 7.678826 9.101148 8.210647 48 H 2.674656 8.044176 6.784575 8.412450 6.042071 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162301 4.703723 2.407471 0.000000 40 H 4.931350 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394136 7.165903 4.506794 5.344423 4.653009 43 H 6.815869 5.598943 6.650991 8.332528 9.348822 44 H 7.244220 8.325857 3.662486 4.640538 7.107505 45 H 8.026974 6.782064 7.417656 9.289804 11.168911 46 H 5.484455 4.851446 4.468866 6.039711 9.508467 47 H 9.750038 8.557657 8.798329 10.735787 13.276501 48 H 7.809839 7.144054 6.524256 8.104426 11.935780 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473563 7.597253 0.000000 44 H 5.767377 4.166331 9.282254 0.000000 45 H 11.639408 9.143736 2.246334 10.010895 0.000000 46 H 8.494652 8.087955 4.795982 7.560330 4.296988 47 H 13.190841 11.066349 4.697612 11.212147 2.451832 48 H 10.536143 10.232617 6.345081 9.104678 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964299903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3377 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2533 994. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000460 -0.000002894 -0.000001950 2 9 0.000000304 -0.000002230 -0.000000702 3 9 -0.000000129 0.000001160 -0.000000191 4 8 -0.000000206 0.000001344 0.000000567 5 7 -0.000000011 -0.000001022 0.000002704 6 7 0.000000056 -0.000000178 -0.000001261 7 7 -0.000000246 0.000000254 0.000003483 8 7 -0.000000127 -0.000001106 0.000004809 9 7 -0.000000233 0.000002491 -0.000000051 10 6 -0.000000007 0.000000017 0.000000082 11 6 0.000000139 -0.000000366 -0.000001532 12 6 0.000000079 -0.000001286 0.000001213 13 6 -0.000000040 0.000000321 0.000000003 14 6 0.000000033 0.000001003 -0.000002634 15 6 0.000000195 -0.000000976 -0.000001549 16 6 0.000000120 -0.000000804 -0.000000399 17 6 -0.000000220 0.000001760 0.000000331 18 6 0.000000212 -0.000001042 -0.000001343 19 6 0.000000095 -0.000000560 -0.000000459 20 6 -0.000000262 0.000002069 0.000000259 21 6 0.000000008 -0.000001813 0.000003532 22 6 0.000000404 -0.000002561 -0.000001690 23 6 -0.000000094 0.000000896 -0.000000119 24 6 0.000000115 -0.000000317 -0.000001064 25 6 -0.000000323 0.000000164 0.000004775 26 6 0.000000251 -0.000001118 -0.000001186 27 6 -0.000000093 0.000001245 -0.000000717 28 6 0.000000110 -0.000000390 -0.000001028 29 6 -0.000000092 0.000001969 -0.000000370 30 6 -0.000000010 0.000001155 -0.000000548 31 6 -0.000000472 0.000001784 -0.000000136 32 1 0.000000274 -0.000001282 -0.000001988 33 1 0.000000084 -0.000001396 0.000001333 34 1 0.000000235 -0.000002369 0.000000805 35 1 -0.000000095 0.000001921 -0.000002256 36 1 -0.000000013 0.000001430 -0.000002691 37 1 0.000000141 0.000000674 -0.000003801 38 1 -0.000000263 0.000001401 0.000001670 39 1 -0.000000350 0.000002665 0.000000606 40 1 0.000000219 -0.000001476 -0.000000758 41 1 -0.000000409 0.000003195 0.000000502 42 1 0.000000160 -0.000002906 0.000003163 43 1 0.000000522 -0.000003462 -0.000001842 44 1 -0.000000447 0.000001018 0.000005623 45 1 0.000000354 -0.000002327 -0.000001461 46 1 -0.000000199 0.000001858 -0.000000621 47 1 0.000000151 -0.000001059 -0.000000992 48 1 -0.000000383 0.000003147 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000022 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 120 DE= 2.86D-11 DEPred=-6.37D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 3.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 1 Eigenvalues --- 0.00039 0.00190 0.00280 0.00308 0.00494 Eigenvalues --- 0.00559 0.00999 0.01237 0.01501 0.01547 Eigenvalues --- 0.01815 0.01931 0.01971 0.02067 0.02097 Eigenvalues --- 0.02124 0.02141 0.02164 0.02176 0.02190 Eigenvalues --- 0.02209 0.02215 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02385 0.02471 Eigenvalues --- 0.02521 0.02890 0.03020 0.03969 0.04661 Eigenvalues --- 0.04877 0.04961 0.05550 0.05614 0.05668 Eigenvalues --- 0.05724 0.05879 0.06496 0.06892 0.07170 Eigenvalues --- 0.07515 0.08238 0.09044 0.09438 0.12416 Eigenvalues --- 0.13733 0.14682 0.15111 0.15491 0.15951 Eigenvalues --- 0.15995 0.16001 0.16007 0.16013 0.16043 Eigenvalues --- 0.16067 0.16115 0.16242 0.16873 0.17056 Eigenvalues --- 0.17829 0.18659 0.20721 0.21505 0.21975 Eigenvalues --- 0.22661 0.22849 0.23332 0.23885 0.24119 Eigenvalues --- 0.24269 0.24534 0.24944 0.24985 0.25009 Eigenvalues --- 0.25249 0.25857 0.26166 0.26725 0.27399 Eigenvalues --- 0.28690 0.29404 0.29852 0.30869 0.31583 Eigenvalues --- 0.31976 0.32970 0.33765 0.34455 0.34496 Eigenvalues --- 0.34551 0.34601 0.34801 0.35280 0.35417 Eigenvalues --- 0.35418 0.35449 0.35521 0.35585 0.35602 Eigenvalues --- 0.35721 0.35893 0.36035 0.36183 0.36474 Eigenvalues --- 0.36754 0.41292 0.42023 0.42612 0.42963 Eigenvalues --- 0.43076 0.44025 0.45440 0.45951 0.46255 Eigenvalues --- 0.46499 0.47152 0.47452 0.47681 0.47971 Eigenvalues --- 0.48907 0.49386 0.50287 0.50523 0.52296 Eigenvalues --- 0.53180 0.54384 0.56646 0.57430 0.61351 Eigenvalues --- 0.63411 0.65993 1.26928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-4.70284956D-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: 0.72781 0.27219 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 -0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 -0.00000 -0.00000 2.09885 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 0.00000 0.00000 -0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D5 -2.81055 0.00000 -0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 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0.00000 0.00515 D25 -3.14131 -0.00000 -0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00000 0.00000 -0.92399 D31 1.24451 0.00000 0.00000 0.00000 0.00000 1.24452 D32 -2.99043 0.00000 0.00000 0.00000 0.00000 -2.99043 D33 -2.99452 0.00000 0.00000 0.00000 0.00000 -2.99451 D34 -0.82602 0.00000 0.00000 0.00000 0.00000 -0.82601 D35 1.22222 0.00000 0.00000 0.00000 0.00000 1.22223 D36 1.17262 -0.00000 0.00000 0.00000 0.00000 1.17262 D37 -2.94206 0.00000 0.00000 0.00000 0.00000 -2.94206 D38 -0.89382 -0.00000 0.00000 0.00000 0.00000 -0.89382 D39 1.16669 -0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 -0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 -0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09562 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04995 D50 1.12694 -0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 -0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 -0.00000 -0.00000 0.00000 0.00000 1.91788 D64 -1.25101 0.00000 -0.00000 0.00000 0.00000 -1.25101 D65 -2.18515 -0.00000 -0.00000 0.00001 0.00000 -2.18515 D66 0.92914 0.00000 -0.00000 0.00000 0.00000 0.92915 D67 -0.12003 -0.00000 -0.00000 0.00000 0.00000 -0.12002 D68 2.99427 0.00000 -0.00000 0.00000 0.00000 2.99427 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 -0.00000 -0.00000 -0.00000 3.13857 D87 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11895 -0.00000 -0.00000 -0.00000 -0.00001 -3.11896 D90 0.02288 -0.00000 -0.00000 -0.00000 -0.00001 0.02288 D91 0.02148 -0.00000 -0.00000 -0.00000 -0.00001 0.02148 D92 -3.11986 -0.00000 -0.00000 -0.00000 -0.00001 -3.11987 D93 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-9.401572D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701384 2.561187 2 9 0 -3.564267 -1.136306 1.728141 3 9 0 -6.998727 -1.092920 -1.443936 4 8 0 -0.864813 0.296762 -1.249732 5 7 0 -2.135892 2.031925 0.742690 6 7 0 1.551022 -1.019910 0.226952 7 7 0 -1.833862 2.740145 -0.365689 8 7 0 -3.515689 3.729789 0.759775 9 7 0 8.659676 0.910921 -1.678107 10 6 0 -1.554962 -0.206876 -0.135089 11 6 0 -0.884064 -1.560072 0.255038 12 6 0 -1.434257 0.798755 1.032658 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801539 -2.504381 -0.945390 15 6 0 0.479743 -1.381702 0.865171 16 6 0 -3.962326 -0.899074 0.459795 17 6 0 -3.507832 -0.232044 -1.769785 18 6 0 2.650982 -0.965551 1.052776 19 6 0 -5.296979 -1.122473 0.166610 20 6 0 -4.838923 -0.442345 -2.115219 21 6 0 -3.140140 2.632422 1.397444 22 6 0 2.402169 -1.304282 2.359818 23 6 0 -5.712415 -0.884550 -1.134643 24 6 0 3.947838 -0.566669 0.488029 25 6 0 -2.691180 3.746062 -0.312308 26 6 0 5.110757 -0.517859 1.271257 27 6 0 4.033824 -0.223846 -0.869060 28 6 0 6.322872 -0.138902 0.720193 29 6 0 5.241080 0.156629 -1.431945 30 6 0 6.395033 0.201302 -0.638398 31 6 0 7.643431 0.592509 -1.211582 32 1 0 -1.525320 -2.012133 1.017934 33 1 0 -0.377109 1.029834 1.187022 34 1 0 -1.850468 0.392191 1.954319 35 1 0 -0.146616 -2.086706 -1.711491 36 1 0 -1.792528 -2.664953 -1.377585 37 1 0 -0.401290 -3.472328 -0.633014 38 1 0 -1.066620 1.250619 -1.305545 39 1 0 -2.801701 0.105750 -2.519909 40 1 0 -5.984013 -1.469547 0.929085 41 1 0 -5.197463 -0.269585 -3.123646 42 1 0 -3.552818 2.246290 2.319184 43 1 0 3.084785 -1.344057 3.196593 44 1 0 -2.712583 4.514157 -1.073322 45 1 0 5.075944 -0.778950 2.323692 46 1 0 3.135676 -0.260258 -1.475049 47 1 0 7.215941 -0.105024 1.334897 48 1 0 5.296547 0.420009 -2.482865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057325 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122575 4.813836 7 N 5.913829 4.733423 6.521567 2.773213 1.349556 8 N 7.137521 4.961751 6.344007 4.780265 2.187893 9 N 9.346055 12.853732 15.787837 9.553878 11.120305 10 C 3.849574 2.893574 5.668574 1.404416 2.473905 11 C 2.830285 3.087571 6.363478 2.390091 3.835012 12 C 3.655246 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080694 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656428 19 C 6.530139 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939215 3.806908 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124974 5.859980 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128194 5.189116 6.620371 25 C 7.055331 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709033 12.423469 6.536546 7.700306 27 C 4.972833 8.081399 11.081649 4.940909 6.763995 28 C 6.072930 9.988307 13.529915 7.465468 8.732908 29 C 6.289789 9.444149 12.303430 6.110217 7.916153 30 C 6.761423 10.323631 13.480234 7.286165 8.833757 31 C 8.185746 11.715087 14.740674 8.513468 10.076024 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258785 3.891393 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344940 3.353590 2.058698 35 H 4.382842 4.941120 6.928970 2.531787 5.190698 36 H 4.786444 3.888619 5.438768 3.106245 5.164700 37 H 3.829632 4.586554 7.060124 3.847237 5.932807 38 H 5.193105 4.597706 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324085 3.846817 40 H 6.933464 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844858 3.433864 6.098007 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169393 6.683888 44 H 7.989772 6.364063 7.067369 4.607798 3.129209 45 H 4.428953 8.668080 12.652718 7.015632 7.900073 46 H 4.904741 7.477775 10.168600 4.045361 6.161322 47 H 6.771439 10.836561 14.517391 8.493546 9.611141 48 H 7.113939 9.933212 12.431496 6.284756 8.260969 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732327 12.732980 0.000000 10 C 3.230981 2.969157 4.488047 10.390823 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587282 2.425707 3.605244 10.452191 1.545800 13 C 4.669465 3.409326 4.386218 11.829868 1.533406 14 C 3.018706 5.376504 7.009927 10.085423 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296009 4.660026 12.929101 2.574573 17 C 5.495425 3.688844 4.700516 12.221417 2.546873 18 C 1.376536 5.988159 7.756281 6.861725 4.435829 19 C 6.849035 5.215011 5.202815 14.224131 3.864198 20 C 6.830136 4.713756 5.236720 13.573304 3.841973 21 C 6.059421 2.196954 1.323584 12.314960 3.594866 22 C 2.313965 6.459855 7.932404 7.769708 4.804971 23 C 7.391196 5.364035 5.450372 14.494001 4.329291 24 C 2.453225 6.715050 8.616126 5.392294 5.549643 25 C 6.403247 1.322767 1.352568 11.779022 4.116809 26 C 3.743574 7.843591 9.629107 4.830630 6.819556 27 C 2.828297 6.593054 8.676374 4.831227 5.636802 28 C 4.877501 8.717818 10.571926 3.509220 7.924418 29 C 4.213396 7.606987 9.708352 3.509466 6.928215 30 C 5.069973 8.615962 10.612611 2.590977 7.976362 31 C 6.464265 9.754330 11.758177 1.162663 9.295606 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973361 2.730971 4.162088 9.480854 2.159808 34 H 4.067918 3.300848 3.916562 11.132238 2.193589 35 H 2.788833 5.287388 7.161663 9.302562 2.828823 36 H 4.057097 5.499157 6.959189 11.051052 2.764484 37 H 3.250449 6.381108 7.969305 10.119594 3.498866 38 H 3.788918 1.921114 4.050897 9.739354 1.932030 39 H 5.268639 3.537996 4.939611 11.520421 2.709143 40 H 7.581023 6.051586 5.757984 15.063256 4.726869 41 H 7.571759 5.289481 5.822741 13.982256 4.712028 42 H 6.410513 3.226026 2.152651 12.919232 4.004112 43 H 3.358015 7.318718 8.674575 7.741255 5.824134 44 H 7.105980 2.102384 2.149524 11.944763 4.950609 45 H 4.108461 8.207448 9.828057 5.631447 7.095195 46 H 2.446427 5.910110 8.071899 5.650440 4.878568 47 H 5.844302 9.637734 11.410716 3.492092 8.893817 48 H 4.842048 7.791546 9.956146 3.492745 7.269678 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449984 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800126 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609354 6.111029 5.431396 22 C 3.910863 4.571901 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579242 7.045053 5.325974 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680390 8.326420 6.619294 4.728364 27 C 5.218689 5.878958 7.078329 5.346719 4.120640 28 C 7.360436 7.819839 9.434184 7.689402 5.975594 29 C 6.581061 7.144698 8.348186 6.620495 5.505772 30 C 7.542275 8.027899 9.448898 7.694519 6.305337 31 C 8.916432 9.353265 10.749420 8.998840 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919245 6.387164 5.615873 43 H 4.944812 5.449403 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821923 8.582116 6.943257 4.859594 46 H 4.565198 5.319247 6.248918 4.562707 3.713252 47 H 8.300201 8.702533 10.410466 8.673904 6.872184 48 H 7.043918 7.603030 8.609027 6.935600 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286223 6.826515 4.501793 4.967782 22 C 6.654403 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797225 1.469654 9.267085 9.165126 25 C 4.877422 4.314683 7.252685 5.542760 5.040441 26 C 9.117272 9.143835 2.509713 10.483644 10.510475 27 C 8.133893 7.595258 2.481095 9.431014 8.962494 28 C 10.316539 10.141569 3.778457 11.674537 11.520300 29 C 9.454939 8.764055 3.760550 10.735090 10.120874 30 C 10.473383 9.976701 4.270777 11.794217 11.348879 31 C 11.819980 11.195631 5.699072 13.126111 12.557733 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628901 5.466149 5.742812 34 H 2.891524 4.123769 4.787410 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566260 4.988454 36 H 3.346986 3.002521 5.342228 4.128554 3.842475 37 H 4.527345 4.630583 4.294435 5.488988 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781614 7.099778 4.361679 5.342917 43 H 7.572969 8.328510 2.219775 8.915373 9.581941 44 H 5.763278 4.862500 7.957093 6.323617 5.493067 45 H 9.229240 9.525590 2.744174 10.600403 10.868386 46 H 7.384669 6.650103 2.668757 8.634126 8.002325 47 H 11.240551 11.164878 4.653918 12.608460 12.543398 48 H 9.804385 8.857242 4.628126 11.028226 10.178731 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829473 2.537077 9.800744 0.000000 25 C 2.089262 7.654308 5.589872 7.957182 0.000000 26 C 8.832752 3.023223 11.093416 1.402930 9.030998 27 C 8.047427 3.775618 9.772217 1.402359 7.829165 28 C 9.883699 4.406631 12.200186 2.424391 9.869758 29 C 9.185850 4.956929 11.006883 2.425270 8.778289 30 C 10.048608 5.215270 12.166167 2.801318 9.758633 31 C 11.280677 6.619936 13.437494 4.229632 10.842406 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814175 6.125396 4.662894 3.870505 34 H 2.644239 4.596452 5.107483 6.057208 4.134350 35 H 6.395064 4.866626 5.723290 4.890087 6.515651 36 H 6.130174 5.780579 4.312118 6.390236 6.560755 37 H 6.992284 4.638626 5.929272 5.349252 7.579683 38 H 3.676278 5.656403 5.115815 5.627098 3.138941 39 H 4.673785 7.271877 3.372226 7.419981 4.258824 40 H 5.013294 8.508957 2.162165 9.982553 6.291771 41 H 5.752780 9.428328 2.144642 9.837122 5.505497 42 H 1.081205 6.933258 5.137601 8.217402 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460701 44 H 3.135031 8.473569 6.176471 8.521375 1.081467 45 H 8.944240 2.725133 11.329603 2.165027 9.367627 46 H 7.483628 4.041562 8.876617 2.146432 7.166227 47 H 10.711954 5.065677 13.185168 3.407463 10.756170 48 H 9.546165 5.899338 11.167668 3.408631 8.920634 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137002 8.074141 7.515956 8.388964 33 H 5.702555 5.025487 6.817157 6.259834 7.062615 34 H 7.053611 6.555598 8.283032 7.862081 8.645629 35 H 6.244841 4.653602 7.180620 5.842770 7.012823 36 H 7.699463 6.337506 8.754503 7.578649 8.706203 37 H 6.537415 5.502598 7.626090 6.756030 7.725645 38 H 6.922963 5.327203 7.787103 6.403113 7.564550 39 H 8.795956 7.039769 9.685864 8.116192 9.387712 40 H 11.140768 10.253884 12.380374 11.585405 12.589261 41 H 11.208756 9.502732 12.145381 10.583321 11.865250 42 H 9.154027 8.592066 10.284705 9.786229 10.577760 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592857 8.246479 10.320228 9.076201 10.086553 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382937 3.255847 0.000000 34 H 10.009854 2.600636 1.779359 0.000000 35 H 8.253056 3.058782 4.262315 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522286 1.776201 37 H 9.031898 2.474114 4.856190 4.871233 1.774238 38 H 8.735383 4.031689 2.595585 3.460929 3.485533 39 H 10.538000 4.316354 4.524811 4.583187 3.536931 40 H 13.947822 4.492464 6.144168 4.647942 6.436515 41 H 13.011063 5.802912 6.595919 6.117683 5.550420 42 H 11.855686 4.892665 3.584226 2.543385 6.828134 43 H 6.630501 5.142562 4.653864 5.377223 5.923071 44 H 11.074542 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856578 7.034429 6.728154 46 H 4.595268 5.568565 4.592453 6.086697 3.763676 47 H 2.674669 8.952495 7.678814 9.101136 8.210651 48 H 2.674656 8.044176 6.784566 8.412443 6.042074 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162298 4.703721 2.407470 0.000000 40 H 4.931355 6.133358 6.047613 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344428 4.653013 43 H 6.815868 5.598941 6.650996 8.332530 9.348820 44 H 7.244219 8.325857 3.662486 4.640540 7.107503 45 H 8.026977 6.782070 7.417654 9.289804 11.168907 46 H 5.484456 4.851448 4.468867 6.039714 9.508468 47 H 9.750042 8.557664 8.798325 10.735787 13.276497 48 H 7.809841 7.144059 6.524253 8.104428 11.935780 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473563 7.597250 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639408 9.143720 2.246334 10.010886 0.000000 46 H 8.494655 8.087950 4.795982 7.560328 4.296988 47 H 13.190841 11.066330 4.697612 11.212134 2.451832 48 H 10.536146 10.232606 6.345081 9.104670 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965446118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2312 1822. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002889 -0.000001908 2 9 0.000000309 -0.000002230 -0.000000709 3 9 -0.000000120 0.000001160 -0.000000191 4 8 -0.000000189 0.000001344 0.000000564 5 7 -0.000000061 -0.000000984 0.000002696 6 7 0.000000120 -0.000000173 -0.000001285 7 7 -0.000000220 0.000000289 0.000003473 8 7 -0.000000159 -0.000001137 0.000004848 9 7 -0.000000301 0.000002463 -0.000000025 10 6 -0.000000008 0.000000059 0.000000057 11 6 0.000000147 -0.000000392 -0.000001551 12 6 0.000000083 -0.000001289 0.000001210 13 6 -0.000000025 0.000000318 0.000000016 14 6 0.000000031 0.000001005 -0.000002643 15 6 0.000000219 -0.000000976 -0.000001523 16 6 0.000000114 -0.000000813 -0.000000360 17 6 -0.000000245 0.000001768 0.000000290 18 6 0.000000186 -0.000001055 -0.000001365 19 6 0.000000090 -0.000000567 -0.000000454 20 6 -0.000000257 0.000002072 0.000000260 21 6 -0.000000009 -0.000001835 0.000003565 22 6 0.000000393 -0.000002545 -0.000001705 23 6 -0.000000102 0.000000893 -0.000000134 24 6 0.000000079 -0.000000312 -0.000001087 25 6 -0.000000269 0.000000142 0.000004733 26 6 0.000000203 -0.000001142 -0.000001144 27 6 -0.000000110 0.000001245 -0.000000697 28 6 0.000000117 -0.000000428 -0.000000888 29 6 -0.000000234 0.000001963 -0.000000436 30 6 -0.000000130 0.000001126 -0.000000540 31 6 -0.000000151 0.000001888 -0.000000273 32 1 0.000000262 -0.000001281 -0.000001979 33 1 0.000000095 -0.000001404 0.000001335 34 1 0.000000231 -0.000002378 0.000000812 35 1 -0.000000097 0.000001920 -0.000002252 36 1 -0.000000014 0.000001432 -0.000002687 37 1 0.000000140 0.000000675 -0.000003795 38 1 -0.000000267 0.000001393 0.000001689 39 1 -0.000000354 0.000002670 0.000000610 40 1 0.000000220 -0.000001480 -0.000000757 41 1 -0.000000407 0.000003196 0.000000507 42 1 0.000000162 -0.000002903 0.000003140 43 1 0.000000516 -0.000003461 -0.000001843 44 1 -0.000000447 0.000001024 0.000005622 45 1 0.000000359 -0.000002343 -0.000001474 46 1 -0.000000180 0.000001879 -0.000000611 47 1 0.000000195 -0.000001075 -0.000000984 48 1 -0.000000371 0.000003167 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000054 RMS 0.000000013 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 22 23 24 25 26 27 28 29 30 31 32 33 34 121 Trust test= 0.00D+00 RLast= 1.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00044 0.00188 0.00278 0.00308 0.00487 Eigenvalues --- 0.00559 0.00999 0.01237 0.01500 0.01543 Eigenvalues --- 0.01815 0.01929 0.01970 0.02067 0.02097 Eigenvalues --- 0.02123 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02215 0.02225 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02879 0.03029 0.03964 0.04705 Eigenvalues --- 0.04882 0.04963 0.05548 0.05613 0.05670 Eigenvalues --- 0.05721 0.05881 0.06478 0.06893 0.07168 Eigenvalues --- 0.07515 0.08230 0.09048 0.09433 0.12396 Eigenvalues --- 0.13733 0.14637 0.15075 0.15483 0.15949 Eigenvalues --- 0.15995 0.16000 0.16007 0.16013 0.16043 Eigenvalues --- 0.16072 0.16116 0.16237 0.16876 0.17037 Eigenvalues --- 0.17798 0.18653 0.20677 0.21486 0.21969 Eigenvalues --- 0.22645 0.22834 0.23328 0.23873 0.24113 Eigenvalues --- 0.24274 0.24530 0.24943 0.24986 0.25013 Eigenvalues --- 0.25246 0.25860 0.26150 0.26723 0.27386 Eigenvalues --- 0.28648 0.29390 0.29723 0.30850 0.31539 Eigenvalues --- 0.31986 0.32955 0.33768 0.34455 0.34496 Eigenvalues --- 0.34551 0.34610 0.34801 0.35278 0.35417 Eigenvalues --- 0.35419 0.35448 0.35521 0.35582 0.35601 Eigenvalues --- 0.35710 0.35889 0.36041 0.36183 0.36476 Eigenvalues --- 0.36734 0.41323 0.42033 0.42611 0.42946 Eigenvalues --- 0.43063 0.44013 0.45437 0.45948 0.46271 Eigenvalues --- 0.46486 0.47147 0.47458 0.47679 0.47973 Eigenvalues --- 0.48907 0.49373 0.50228 0.50598 0.52284 Eigenvalues --- 0.53159 0.54385 0.56617 0.57402 0.61325 Eigenvalues --- 0.63433 0.65997 1.26953 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.71371599D-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: 0.48419 0.51581 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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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 NO Predicted change in Energy=-7.227436D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701375 2.561190 2 9 0 -3.564268 -1.136309 1.728139 3 9 0 -6.998725 -1.092924 -1.443941 4 8 0 -0.864812 0.296765 -1.249729 5 7 0 -2.135896 2.031925 0.742692 6 7 0 1.551023 -1.019909 0.226953 7 7 0 -1.833864 2.740147 -0.365684 8 7 0 -3.515696 3.729787 0.759775 9 7 0 8.659679 0.910910 -1.678112 10 6 0 -1.554963 -0.206874 -0.135088 11 6 0 -0.884063 -1.560070 0.255040 12 6 0 -1.434260 0.798756 1.032661 13 6 0 -3.029955 -0.450569 -0.476178 14 6 0 -0.801538 -2.504379 -0.945389 15 6 0 0.479744 -1.381698 0.865172 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507831 -0.232042 -1.769786 18 6 0 2.650982 -0.965548 1.052776 19 6 0 -5.296979 -1.122476 0.166606 20 6 0 -4.838921 -0.442344 -2.115221 21 6 0 -3.140147 2.632420 1.397445 22 6 0 2.402169 -1.304274 2.359820 23 6 0 -5.712413 -0.884553 -1.134647 24 6 0 3.947839 -0.566669 0.488029 25 6 0 -2.691184 3.746063 -0.312305 26 6 0 5.110760 -0.517861 1.271256 27 6 0 4.033825 -0.223846 -0.869060 28 6 0 6.322874 -0.138907 0.720191 29 6 0 5.241081 0.156626 -1.431947 30 6 0 6.395035 0.201297 -0.638400 31 6 0 7.643434 0.592501 -1.211586 32 1 0 -1.525318 -2.012131 1.017936 33 1 0 -0.377113 1.029837 1.187027 34 1 0 -1.850472 0.392191 1.954321 35 1 0 -0.146615 -2.086703 -1.711490 36 1 0 -1.792527 -2.664951 -1.377583 37 1 0 -0.401287 -3.472325 -0.633012 38 1 0 -1.066620 1.250623 -1.305541 39 1 0 -2.801699 0.105754 -2.519908 40 1 0 -5.984012 -1.469552 0.929080 41 1 0 -5.197460 -0.269584 -3.123648 42 1 0 -3.552826 2.246286 2.319183 43 1 0 3.084785 -1.344047 3.196594 44 1 0 -2.712587 4.514159 -1.073318 45 1 0 5.075946 -0.778952 2.323690 46 1 0 3.135676 -0.260256 -1.475049 47 1 0 7.215944 -0.105031 1.334894 48 1 0 5.296547 0.420006 -2.482867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057322 3.612348 6.180061 2.931924 0.000000 6 N 2.560017 5.332290 8.711797 3.122576 4.813840 7 N 5.913825 4.733424 6.521568 2.773213 1.349556 8 N 7.137518 4.961752 6.344005 4.780265 2.187893 9 N 9.346055 12.853736 15.787836 9.553879 11.120315 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080692 6.375413 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222214 1.350345 3.589080 3.734581 3.465061 17 C 6.249062 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388140 5.656430 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647152 21 C 5.939212 3.806909 6.069620 4.199996 1.340827 22 C 1.710502 6.002133 10.143474 5.124972 5.859980 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635058 11.128194 5.189116 6.620376 25 C 7.055327 5.363137 6.576572 4.013982 2.087973 26 C 4.698442 8.709037 12.423470 6.536546 7.700312 27 C 4.972833 8.081401 11.081648 4.940910 6.764001 28 C 6.072930 9.988311 13.529916 7.465469 8.732916 29 C 6.289789 9.444151 12.303429 6.110218 7.916160 30 C 6.761423 10.323634 13.480234 7.286166 8.833765 31 C 8.185746 11.715090 14.740673 8.513469 10.076033 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258780 3.891394 7.434638 2.590950 2.072422 34 H 3.393677 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941118 6.928967 2.531788 5.190698 36 H 4.786445 3.888615 5.438766 3.106246 5.164699 37 H 3.829635 4.586552 7.060123 3.847237 5.932807 38 H 5.193101 4.597707 6.379752 0.976568 2.439067 39 H 6.457733 4.491118 4.495504 2.324086 3.846816 40 H 6.933465 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844856 3.433863 6.098004 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169390 6.683887 44 H 7.989768 6.364064 7.067370 4.607798 3.129209 45 H 4.428953 8.668084 12.652719 7.015632 7.900079 46 H 4.904741 7.477776 10.168598 4.045361 6.161326 47 H 6.771439 10.836565 14.517392 8.493547 9.611150 48 H 7.113939 9.933214 12.431494 6.284757 8.260976 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965282 2.252688 0.000000 9 N 7.608568 10.732335 12.732993 0.000000 10 C 3.230982 2.969158 4.488046 10.390826 0.000000 11 C 2.494435 4.447391 5.929826 10.046185 1.559950 12 C 3.587286 2.425707 3.605244 10.452199 1.545800 13 C 4.669465 3.409327 4.386217 11.829870 1.533406 14 C 3.018705 5.376505 7.009926 10.085420 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296011 4.660026 12.929103 2.574573 17 C 5.495425 3.688844 4.700514 12.221417 2.546873 18 C 1.376535 5.988160 7.756284 6.861725 4.435829 19 C 6.849036 5.215012 5.202815 14.224132 3.864198 20 C 6.830135 4.713756 5.236718 13.573303 3.841973 21 C 6.059426 2.196954 1.323584 12.314972 3.594866 22 C 2.313965 6.459853 7.932404 7.769708 4.804971 23 C 7.391196 5.364037 5.450370 14.494000 4.329291 24 C 2.453225 6.715054 8.616132 5.392294 5.549644 25 C 6.403250 1.322767 1.352568 11.779032 4.116809 26 C 3.743574 7.843596 9.629115 4.830630 6.819558 27 C 2.828297 6.593058 8.676381 4.831227 5.636803 28 C 4.877501 8.717824 10.571935 3.509220 7.924420 29 C 4.213396 7.606993 9.708360 3.509466 6.928216 30 C 5.069973 8.615969 10.612621 2.590977 7.976364 31 C 6.464265 9.754338 11.758188 1.162663 9.295609 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973366 2.730970 4.162088 9.480863 2.159808 34 H 4.067923 3.300848 3.916562 11.132246 2.193589 35 H 2.788832 5.287389 7.161663 9.302559 2.828823 36 H 4.057096 5.499158 6.959188 11.051050 2.764484 37 H 3.250446 6.381109 7.969305 10.119589 3.498866 38 H 3.788919 1.921114 4.050897 9.739358 1.932030 39 H 5.268639 3.537995 4.939608 11.520420 2.709143 40 H 7.581024 6.051587 5.757984 15.063258 4.726869 41 H 7.571759 5.289482 5.822738 13.982254 4.712028 42 H 6.410518 3.226026 2.152651 12.919244 4.004111 43 H 3.358015 7.318715 8.674574 7.741255 5.824133 44 H 7.105982 2.102384 2.149524 11.944773 4.950609 45 H 4.108461 8.207452 9.828065 5.631447 7.095196 46 H 2.446427 5.910113 8.071904 5.650439 4.878569 47 H 5.844302 9.637740 11.410727 3.492092 8.893819 48 H 4.842048 7.791552 9.956154 3.492745 7.269679 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449987 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571901 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579247 7.045054 5.325973 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169019 6.680396 8.326421 6.619292 4.728364 27 C 5.218689 5.878963 7.078330 5.346717 4.120640 28 C 7.360436 7.819845 9.434186 7.689399 5.975594 29 C 6.581060 7.144704 8.348187 6.620493 5.505772 30 C 7.542275 8.027905 9.448899 7.694516 6.305337 31 C 8.916432 9.353272 10.749421 8.998837 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124553 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707707 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919243 6.387162 5.615874 43 H 4.944812 5.449402 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356978 6.821928 8.582117 6.943255 4.859594 46 H 4.565197 5.319251 6.248918 4.562705 3.713252 47 H 8.300201 8.702540 10.410468 8.673902 6.872184 48 H 7.043918 7.603036 8.609027 6.935597 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286220 6.826519 4.501792 4.967779 22 C 6.654404 7.289130 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797224 1.469654 9.267086 9.165125 25 C 4.877423 4.314682 7.252687 5.542761 5.040440 26 C 9.117274 9.143835 2.509713 10.483646 10.510475 27 C 8.133893 7.595258 2.481095 9.431015 8.962493 28 C 10.316541 10.141569 3.778457 11.674539 11.520300 29 C 9.454940 8.764054 3.760550 10.735091 10.120873 30 C 10.473384 9.976701 4.270777 11.794219 11.348879 31 C 11.819982 11.195631 5.699072 13.126113 12.557732 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787414 4.167559 5.117465 35 H 4.548030 3.839393 4.089585 5.566258 4.988452 36 H 3.346984 3.002522 5.342227 4.128551 3.842475 37 H 4.527343 4.630583 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781611 7.099783 4.361676 5.342913 43 H 7.572970 8.328510 2.219775 8.915374 9.581940 44 H 5.763279 4.862500 7.957094 6.323619 5.493067 45 H 9.229242 9.525590 2.744174 10.600405 10.868387 46 H 7.384670 6.650101 2.668757 8.634126 8.002323 47 H 11.240553 11.164878 4.653918 12.608462 12.543399 48 H 9.804385 8.857241 4.628126 11.028225 10.178730 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829480 2.537077 9.800744 0.000000 25 C 2.089262 7.654306 5.589872 7.957186 0.000000 26 C 8.832761 3.023223 11.093416 1.402930 9.031004 27 C 8.047433 3.775618 9.772217 1.402359 7.829170 28 C 9.883709 4.406631 12.200186 2.424391 9.869766 29 C 9.185859 4.956929 11.006882 2.425270 8.778296 30 C 10.048618 5.215270 12.166167 2.801318 9.758641 31 C 11.280688 6.619936 13.437494 4.229632 10.842415 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814174 6.125396 4.662900 3.870504 34 H 2.644239 4.596453 5.107482 6.057213 4.134350 35 H 6.395063 4.866627 5.723287 4.890086 6.515651 36 H 6.130172 5.780579 4.312116 6.390234 6.560755 37 H 6.992283 4.638626 5.929271 5.349249 7.579683 38 H 3.676277 5.656400 5.115816 5.627098 3.138941 39 H 4.673783 7.271875 3.372226 7.419980 4.258823 40 H 5.013293 8.508958 2.162165 9.982554 6.291772 41 H 5.752777 9.428328 2.144642 9.837121 5.505496 42 H 1.081205 6.933261 5.137598 8.217410 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460699 44 H 3.135031 8.473566 6.176472 8.521378 1.081467 45 H 8.944248 2.725133 11.329604 2.165027 9.367632 46 H 7.483633 4.041562 8.876615 2.146432 7.166231 47 H 10.711964 5.065677 13.185169 3.407463 10.756178 48 H 9.546173 5.899338 11.167667 3.408630 8.920641 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702562 5.025494 6.817164 6.259842 7.062624 34 H 7.053617 6.555603 8.283039 7.862088 8.645636 35 H 6.244839 4.653601 7.180618 5.842767 7.012820 36 H 7.699461 6.337504 8.754501 7.578647 8.706201 37 H 6.537411 5.502595 7.626086 6.756026 7.725640 38 H 6.922964 5.327204 7.787105 6.403116 7.564552 39 H 8.795955 7.039768 9.685863 8.116191 9.387711 40 H 11.140770 10.253885 12.380376 11.585405 12.589263 41 H 11.208756 9.502730 12.145381 10.583319 11.865248 42 H 9.154037 8.592074 10.284716 9.786238 10.577771 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592862 8.246483 10.320235 9.076207 10.086561 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382945 3.255846 0.000000 34 H 10.009862 2.600635 1.779359 0.000000 35 H 8.253054 3.058782 4.262317 4.741962 0.000000 36 H 9.983782 2.497216 4.715090 4.522285 1.776201 37 H 9.031893 2.474114 4.856190 4.871233 1.774238 38 H 8.735386 4.031689 2.595585 3.460929 3.485534 39 H 10.537999 4.316356 4.524811 4.583187 3.536931 40 H 13.947824 4.492465 6.144168 4.647941 6.436512 41 H 13.011061 5.802914 6.595919 6.117682 5.550419 42 H 11.855698 4.892663 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653862 5.377224 5.923071 44 H 11.074551 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856584 7.034435 6.728152 46 H 4.595268 5.568565 4.592458 6.086702 3.763675 47 H 2.674669 8.952495 7.678822 9.101144 8.210649 48 H 2.674656 8.044176 6.784573 8.412449 6.042072 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407470 0.000000 40 H 4.931351 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344425 4.653011 43 H 6.815868 5.598942 6.650993 8.332528 9.348822 44 H 7.244219 8.325857 3.662486 4.640539 7.107505 45 H 8.026975 6.782067 7.417655 9.289803 11.168910 46 H 5.484455 4.851445 4.468868 6.039712 9.508467 47 H 9.750039 8.557659 8.798327 10.735786 13.276500 48 H 7.809839 7.144055 6.524256 8.104427 11.935780 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473563 7.597252 0.000000 44 H 5.767377 4.166331 9.282255 0.000000 45 H 11.639408 9.143730 2.246334 10.010891 0.000000 46 H 8.494652 8.087955 4.795982 7.560331 4.296988 47 H 13.190840 11.066342 4.697612 11.212142 2.451832 48 H 10.536144 10.232615 6.345081 9.104677 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964580051 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2413 659. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000456 -0.000002903 -0.000001926 2 9 0.000000309 -0.000002227 -0.000000695 3 9 -0.000000129 0.000001163 -0.000000189 4 8 -0.000000192 0.000001346 0.000000559 5 7 -0.000000028 -0.000001021 0.000002712 6 7 0.000000113 -0.000000165 -0.000001253 7 7 -0.000000247 0.000000259 0.000003483 8 7 -0.000000139 -0.000001106 0.000004836 9 7 -0.000000328 0.000002462 -0.000000008 10 6 -0.000000012 0.000000026 0.000000093 11 6 0.000000127 -0.000000363 -0.000001558 12 6 0.000000077 -0.000001294 0.000001216 13 6 -0.000000039 0.000000319 0.000000005 14 6 0.000000036 0.000001006 -0.000002642 15 6 0.000000208 -0.000000975 -0.000001542 16 6 0.000000113 -0.000000805 -0.000000400 17 6 -0.000000226 0.000001759 0.000000322 18 6 0.000000203 -0.000001042 -0.000001358 19 6 0.000000090 -0.000000559 -0.000000458 20 6 -0.000000262 0.000002068 0.000000259 21 6 0.000000021 -0.000001819 0.000003531 22 6 0.000000415 -0.000002553 -0.000001722 23 6 -0.000000095 0.000000893 -0.000000118 24 6 0.000000104 -0.000000319 -0.000001061 25 6 -0.000000309 0.000000157 0.000004748 26 6 0.000000167 -0.000001138 -0.000001187 27 6 -0.000000138 0.000001221 -0.000000659 28 6 0.000000080 -0.000000449 -0.000000808 29 6 -0.000000295 0.000001959 -0.000000476 30 6 -0.000000151 0.000001118 -0.000000491 31 6 -0.000000016 0.000001926 -0.000000344 32 1 0.000000266 -0.000001285 -0.000001978 33 1 0.000000088 -0.000001400 0.000001332 34 1 0.000000239 -0.000002370 0.000000800 35 1 -0.000000097 0.000001920 -0.000002250 36 1 -0.000000013 0.000001431 -0.000002688 37 1 0.000000142 0.000000672 -0.000003797 38 1 -0.000000262 0.000001398 0.000001676 39 1 -0.000000351 0.000002661 0.000000605 40 1 0.000000220 -0.000001474 -0.000000758 41 1 -0.000000409 0.000003194 0.000000501 42 1 0.000000164 -0.000002899 0.000003155 43 1 0.000000514 -0.000003465 -0.000001848 44 1 -0.000000451 0.000001022 0.000005620 45 1 0.000000369 -0.000002335 -0.000001480 46 1 -0.000000177 0.000001873 -0.000000614 47 1 0.000000204 -0.000001062 -0.000000991 48 1 -0.000000357 0.000003175 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000018 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 23 24 25 26 27 28 29 30 31 32 33 34 122 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00043 0.00187 0.00281 0.00309 0.00489 Eigenvalues --- 0.00565 0.01000 0.01234 0.01501 0.01545 Eigenvalues --- 0.01816 0.01927 0.01970 0.02067 0.02098 Eigenvalues --- 0.02123 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02225 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02385 0.02470 Eigenvalues --- 0.02521 0.02887 0.03020 0.03971 0.04677 Eigenvalues --- 0.04886 0.04964 0.05547 0.05612 0.05670 Eigenvalues --- 0.05709 0.05881 0.06499 0.06891 0.07164 Eigenvalues --- 0.07502 0.08235 0.09049 0.09432 0.12395 Eigenvalues --- 0.13747 0.14630 0.15071 0.15481 0.15949 Eigenvalues --- 0.15995 0.16000 0.16006 0.16013 0.16042 Eigenvalues --- 0.16075 0.16116 0.16235 0.16876 0.17050 Eigenvalues --- 0.17802 0.18648 0.20679 0.21513 0.21970 Eigenvalues --- 0.22650 0.22827 0.23326 0.23887 0.24105 Eigenvalues --- 0.24271 0.24530 0.24943 0.24989 0.25011 Eigenvalues --- 0.25248 0.25858 0.26192 0.26713 0.27387 Eigenvalues --- 0.28680 0.29396 0.29836 0.30858 0.31534 Eigenvalues --- 0.31989 0.32952 0.33755 0.34455 0.34496 Eigenvalues --- 0.34551 0.34608 0.34800 0.35278 0.35417 Eigenvalues --- 0.35419 0.35448 0.35521 0.35583 0.35602 Eigenvalues --- 0.35715 0.35892 0.36044 0.36183 0.36469 Eigenvalues --- 0.36747 0.41333 0.42049 0.42627 0.42946 Eigenvalues --- 0.43061 0.44026 0.45429 0.45946 0.46272 Eigenvalues --- 0.46472 0.47157 0.47452 0.47680 0.47972 Eigenvalues --- 0.48910 0.49394 0.50266 0.50616 0.52281 Eigenvalues --- 0.53163 0.54379 0.56606 0.57419 0.61339 Eigenvalues --- 0.63438 0.65971 1.26962 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-5.09582619D-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= 4.29624348D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 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0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000323 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-5.442159D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701417 2.561188 2 9 0 -3.564264 -1.136277 1.728155 3 9 0 -6.998735 -1.092911 -1.443909 4 8 0 -0.864811 0.296732 -1.249748 5 7 0 -2.135868 2.031927 0.742661 6 7 0 1.551016 -1.019917 0.226959 7 7 0 -1.833840 2.740131 -0.365728 8 7 0 -3.515652 3.729802 0.759734 9 7 0 8.659650 0.910992 -1.678088 10 6 0 -1.554959 -0.206888 -0.135096 11 6 0 -0.884069 -1.560084 0.255044 12 6 0 -1.434241 0.798755 1.032640 13 6 0 -3.029956 -0.450575 -0.476175 14 6 0 -0.801549 -2.504405 -0.945376 15 6 0 0.479739 -1.381717 0.865176 16 6 0 -3.962326 -0.899060 0.459807 17 6 0 -3.507835 -0.232064 -1.769784 18 6 0 2.650977 -0.965567 1.052781 19 6 0 -5.296982 -1.122453 0.166630 20 6 0 -4.838929 -0.442360 -2.115210 21 6 0 -3.140108 2.632440 1.397415 22 6 0 2.402168 -1.304311 2.359820 23 6 0 -5.712420 -0.884545 -1.134624 24 6 0 3.947830 -0.566671 0.488036 25 6 0 -2.691150 3.746056 -0.312354 26 6 0 5.110765 -0.517930 1.271247 27 6 0 4.033797 -0.223764 -0.869032 28 6 0 6.322875 -0.138954 0.720185 29 6 0 5.241048 0.156730 -1.431915 30 6 0 6.395016 0.201337 -0.638385 31 6 0 7.643410 0.592564 -1.211566 32 1 0 -1.525328 -2.012135 1.017944 33 1 0 -0.377091 1.029828 1.186996 34 1 0 -1.850451 0.392204 1.954307 35 1 0 -0.146622 -2.086740 -1.711480 36 1 0 -1.792538 -2.664974 -1.377571 37 1 0 -0.401306 -3.472351 -0.632991 38 1 0 -1.066613 1.250591 -1.305571 39 1 0 -2.801705 0.105714 -2.519915 40 1 0 -5.984015 -1.469511 0.929113 41 1 0 -5.197471 -0.269612 -3.123638 42 1 0 -3.552782 2.246323 2.319162 43 1 0 3.084785 -1.344090 3.196594 44 1 0 -2.712553 4.514142 -1.073377 45 1 0 5.075967 -0.779093 2.323663 46 1 0 3.135637 -0.260125 -1.475007 47 1 0 7.215956 -0.105130 1.334875 48 1 0 5.296500 0.420178 -2.482819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596247 4.267138 6.292363 0.000000 5 N 5.057348 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711796 3.122571 4.813815 7 N 5.913854 4.733419 6.521567 2.773212 1.349556 8 N 7.137544 4.961747 6.344011 4.780266 2.187893 9 N 9.346056 12.853711 15.787828 9.553856 11.120241 10 C 3.849585 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390091 3.835012 12 C 3.655268 2.960589 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917913 4.080703 6.375420 2.818335 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302252 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249067 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254158 9.968281 4.388144 5.656415 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939236 3.806905 6.069626 4.199997 1.340827 22 C 1.710502 6.002128 10.143472 5.124985 5.859988 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635044 11.128191 5.189111 6.620342 25 C 7.055356 5.363132 6.576573 4.013982 2.087973 26 C 4.698443 8.709032 12.423473 6.536558 7.700316 27 C 4.972832 8.081373 11.081637 4.940873 6.763909 28 C 6.072931 9.988301 13.529916 7.465473 8.732901 29 C 6.289788 9.444121 12.303416 6.110180 7.916062 30 C 6.761423 10.323613 13.480227 7.286149 8.833705 31 C 8.185746 11.715067 14.740666 8.513448 10.075964 32 H 2.767333 2.329976 6.071564 3.302964 4.099143 33 H 3.258812 3.891393 7.434639 2.590950 2.072422 34 H 3.393696 2.307500 6.344941 3.353590 2.058698 35 H 4.382833 4.941128 6.928979 2.531785 5.190696 36 H 4.786436 3.888632 5.438775 3.106238 5.164700 37 H 3.829614 4.586562 7.060128 3.847235 5.932807 38 H 5.193125 4.597705 6.379750 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324084 3.846821 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754382 5.442312 42 H 5.844877 3.433861 6.098014 4.874752 2.130485 43 H 2.445343 6.812441 11.102916 6.169405 6.683899 44 H 7.989798 6.364058 7.067369 4.607798 3.129209 45 H 4.428955 8.668091 12.652728 7.015662 7.900125 46 H 4.904738 7.477738 10.168580 4.045296 6.161195 47 H 6.771441 10.836562 14.517396 8.493560 9.611157 48 H 7.113938 9.933176 12.431476 6.284701 8.260845 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608567 10.732259 12.732896 0.000000 10 C 3.230972 2.969157 4.488047 10.390800 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559949 12 C 3.587262 2.425707 3.605244 10.452143 1.545800 13 C 4.669460 3.409325 4.386220 11.829850 1.533406 14 C 3.018714 5.376502 7.009928 10.085440 2.550051 15 C 1.298405 4.884404 6.488597 8.867675 2.553579 16 C 5.519581 4.296007 4.660026 12.929083 2.574573 17 C 5.495423 3.688846 4.700522 12.221403 2.546873 18 C 1.376535 5.988151 7.756267 6.861725 4.435825 19 C 6.849032 5.215009 5.202816 14.224116 3.864199 20 C 6.830134 4.713757 5.236727 13.573294 3.841973 21 C 6.059400 2.196954 1.323584 12.314886 3.594867 22 C 2.313965 6.459868 7.932412 7.769708 4.804976 23 C 7.391194 5.364035 5.450375 14.493989 4.329291 24 C 2.453224 6.715026 8.616093 5.392294 5.549633 25 C 6.403228 1.322767 1.352568 11.778942 4.116809 26 C 3.743573 7.843608 9.629119 4.830630 6.819562 27 C 2.828296 6.592963 8.676275 4.831228 5.636767 28 C 4.877499 8.717817 10.571918 3.509220 7.924417 29 C 4.213395 7.606889 9.708242 3.509467 6.928180 30 C 5.069972 8.615909 10.612547 2.590977 7.976344 31 C 6.464264 9.754268 11.758101 1.162663 9.295585 32 H 3.327769 4.959210 6.082590 10.933757 2.142264 33 H 2.973335 2.730972 4.162088 9.480798 2.159807 34 H 4.067898 3.300848 3.916562 11.132190 2.193589 35 H 2.788841 5.287385 7.161664 9.302577 2.828823 36 H 4.057103 5.499154 6.959192 11.051067 2.764484 37 H 3.250463 6.381107 7.969306 10.119627 3.498866 38 H 3.788909 1.921113 4.050897 9.739317 1.932030 39 H 5.268638 3.537999 4.939619 11.520408 2.709143 40 H 7.581019 6.051583 5.757983 15.063241 4.726869 41 H 7.571759 5.289484 5.822750 13.982248 4.712028 42 H 6.410491 3.226026 2.152651 12.919158 4.004114 43 H 3.358015 7.318735 8.674586 7.741256 5.824141 44 H 7.105962 2.102384 2.149524 11.944679 4.950608 45 H 4.108460 8.207509 9.828119 5.631447 7.095217 46 H 2.446426 5.909970 8.071755 5.650440 4.878513 47 H 5.844301 9.637757 11.410736 3.492092 8.893825 48 H 4.842047 7.791406 9.955993 3.492745 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813422 4.486561 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449971 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571906 6.187059 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526042 24 C 4.938461 5.579218 7.045047 5.325982 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680396 8.326425 6.619286 4.728363 27 C 5.218688 5.878890 7.078304 5.346748 4.120638 28 C 7.360435 7.819832 9.434184 7.689399 5.975593 29 C 6.581059 7.144628 8.348159 6.620523 5.505770 30 C 7.542274 8.027858 9.448884 7.694532 6.305336 31 C 8.916430 9.353220 10.749404 8.998855 7.715492 32 H 1.094339 2.812404 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185001 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943598 40 H 5.145097 5.084898 3.426300 5.607376 6.464667 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919249 6.387167 5.615868 43 H 4.944812 5.449411 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821961 8.582133 6.943235 4.859594 46 H 4.565196 5.319145 6.248878 4.562755 3.713250 47 H 8.300200 8.702543 10.410473 8.673894 6.872183 48 H 7.043917 7.602937 8.608990 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286229 6.826499 4.501795 4.967789 22 C 6.654402 7.289134 1.372955 8.007500 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797221 1.469653 9.267079 9.165124 25 C 4.877420 4.314686 7.252676 5.542758 5.040444 26 C 9.117274 9.143842 2.509713 10.483645 10.510481 27 C 8.133869 7.595238 2.481094 9.430996 8.962478 28 C 10.316536 10.141572 3.778457 11.674535 11.520304 29 C 9.454914 8.764033 3.760549 10.735070 10.120857 30 C 10.473368 9.976691 4.270777 11.794206 11.348872 31 C 11.819964 11.195619 5.699072 13.126098 12.557724 32 H 2.736680 3.856217 4.305583 3.967574 4.822945 33 H 4.135617 4.487369 3.628886 5.466149 5.742813 34 H 2.891524 4.123771 4.787394 4.167560 5.117467 35 H 4.548041 3.839398 4.089587 5.566270 4.988460 36 H 3.346997 3.002519 5.342230 4.128565 3.842476 37 H 4.527351 4.630581 4.294441 5.488994 5.574076 38 H 4.015310 2.893670 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781621 7.099760 4.361683 5.342925 43 H 7.572967 8.328514 2.219775 8.915370 9.581943 44 H 5.763275 4.862503 7.957085 6.323614 5.493070 45 H 9.229252 9.525608 2.744174 10.600413 10.868402 46 H 7.384635 6.650069 2.668756 8.634098 8.002299 47 H 11.240554 11.164888 4.653918 12.608463 12.543407 48 H 9.804351 8.857210 4.628125 11.028198 10.178705 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039563 8.844992 0.000000 24 C 7.829441 2.537077 9.800740 0.000000 25 C 2.089262 7.654320 5.589872 7.957154 0.000000 26 C 8.832760 3.023225 11.093420 1.402929 9.031015 27 C 8.047335 3.775617 9.772202 1.402359 7.829066 28 C 9.883689 4.406632 12.200187 2.424391 9.869756 29 C 9.185751 4.956929 11.006866 2.425270 8.778180 30 C 10.048549 5.215271 12.166158 2.801318 9.758573 31 C 11.280609 6.619936 13.437484 4.229632 10.842334 32 H 4.931895 4.210328 4.841152 5.685563 6.023753 33 H 3.201079 3.814185 6.125397 4.662864 3.870505 34 H 2.644239 4.596452 5.107484 6.057182 4.134350 35 H 6.395064 4.866621 5.723299 4.890094 6.515649 36 H 6.130178 5.780575 4.312125 6.390242 6.560754 37 H 6.992285 4.638618 5.929276 5.349267 7.579683 38 H 3.676278 5.656417 5.115814 5.627087 3.138941 39 H 4.673792 7.271882 3.372226 7.419979 4.258830 40 H 5.013294 8.508953 2.162165 9.982546 6.291767 41 H 5.752788 9.428331 2.144642 9.837122 5.505502 42 H 1.081205 6.933259 5.137608 8.217369 3.149046 43 H 7.602574 1.080620 9.816387 2.947119 8.460717 44 H 3.135031 8.473583 6.176470 8.521348 1.081467 45 H 8.944293 2.725136 11.329615 2.165027 9.367693 46 H 7.483497 4.041560 8.876592 2.146432 7.166079 47 H 10.711968 5.065679 13.185174 3.407462 10.756195 48 H 9.546029 5.899337 11.167643 3.408631 8.920478 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137004 8.074141 7.515958 8.388965 33 H 5.702562 5.025403 6.817148 6.259751 7.062567 34 H 7.053612 6.555534 8.283021 7.862016 8.645589 35 H 6.244832 4.653633 7.180616 5.842799 7.012835 36 H 7.699456 6.337531 8.754501 7.578674 8.706215 37 H 6.537403 5.502651 7.626088 6.756083 7.725672 38 H 6.922980 5.327144 7.787108 6.403052 7.564521 39 H 8.795966 7.039748 9.685869 8.116170 9.387703 40 H 11.140768 10.253866 12.380370 11.585385 12.589249 41 H 11.208764 9.502719 12.145387 10.583306 11.865245 42 H 9.154030 8.591979 10.284691 9.786135 10.577701 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592878 8.246378 10.320229 9.076087 10.086492 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382883 3.255851 0.000000 34 H 10.009809 2.600640 1.779359 0.000000 35 H 8.253071 3.058782 4.262308 4.741960 0.000000 36 H 9.983798 2.497216 4.715088 4.522289 1.776201 37 H 9.031929 2.474114 4.856187 4.871233 1.774238 38 H 8.735349 4.031689 2.595586 3.460929 3.485530 39 H 10.537989 4.316349 4.524812 4.583189 3.536932 40 H 13.947809 4.492463 6.144168 4.647942 6.436525 41 H 13.011057 5.802906 6.595921 6.117685 5.550426 42 H 11.855618 4.892668 3.584226 2.543385 6.828136 43 H 6.630502 5.142562 4.653876 5.377225 5.923065 44 H 11.074467 6.955244 4.764883 5.186565 7.110754 45 H 4.579416 6.841227 5.856624 7.034459 6.728131 46 H 4.595268 5.568567 4.592331 6.086608 3.763731 47 H 2.674670 8.952494 7.678825 9.101141 8.210639 48 H 2.674656 8.044179 6.784457 8.412358 6.042117 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982938 4.816760 0.000000 39 H 3.162290 4.703716 2.407471 0.000000 40 H 4.931369 6.133366 6.047612 4.950174 0.000000 41 H 4.514429 6.282043 4.762392 2.499010 4.299208 42 H 6.394148 7.165908 4.506796 5.344435 4.653015 43 H 6.815864 5.598932 6.651012 8.332537 9.348815 44 H 7.244216 8.325856 3.662486 4.640545 7.107499 45 H 8.026957 6.782032 7.417698 9.289825 11.168914 46 H 5.484497 4.851531 4.468767 6.039677 9.508442 47 H 9.750032 8.557648 8.798345 10.735799 13.276498 48 H 7.809878 7.144133 6.524163 8.104393 11.935754 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473567 7.597253 0.000000 44 H 5.767382 4.166331 9.282277 0.000000 45 H 11.639424 9.143767 2.246338 10.010957 0.000000 46 H 8.494632 8.087828 4.795980 7.560176 4.296988 47 H 13.190851 11.066340 4.697615 11.212165 2.451832 48 H 10.536123 10.232479 6.345081 9.104504 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973612067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3019 2450. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000497 -0.000002902 -0.000001912 2 9 0.000000327 -0.000002223 -0.000000732 3 9 -0.000000122 0.000001161 -0.000000197 4 8 -0.000000173 0.000001367 0.000000567 5 7 -0.000000169 -0.000000948 0.000002743 6 7 0.000000069 -0.000000187 -0.000001331 7 7 -0.000000171 0.000000306 0.000003417 8 7 -0.000000254 -0.000001205 0.000004967 9 7 -0.000000248 0.000002470 -0.000000055 10 6 -0.000000052 0.000000088 0.000000054 11 6 0.000000162 -0.000000421 -0.000001535 12 6 0.000000100 -0.000001360 0.000001229 13 6 -0.000000015 0.000000298 0.000000080 14 6 0.000000035 0.000001028 -0.000002639 15 6 0.000000155 -0.000000973 -0.000001518 16 6 0.000000140 -0.000000802 -0.000000393 17 6 -0.000000249 0.000001772 0.000000285 18 6 0.000000241 -0.000001067 -0.000001354 19 6 0.000000097 -0.000000575 -0.000000440 20 6 -0.000000222 0.000002093 0.000000231 21 6 0.000000004 -0.000001804 0.000003579 22 6 0.000000344 -0.000002536 -0.000001662 23 6 -0.000000142 0.000000876 -0.000000101 24 6 0.000000062 -0.000000295 -0.000001143 25 6 -0.000000172 0.000000126 0.000004672 26 6 0.000000258 -0.000001137 -0.000001095 27 6 -0.000000045 0.000001257 -0.000000719 28 6 0.000000190 -0.000000380 -0.000000973 29 6 -0.000000160 0.000001953 -0.000000423 30 6 -0.000000136 0.000001136 -0.000000576 31 6 -0.000000366 0.000001822 -0.000000162 32 1 0.000000264 -0.000001266 -0.000001991 33 1 0.000000086 -0.000001397 0.000001333 34 1 0.000000240 -0.000002363 0.000000796 35 1 -0.000000105 0.000001904 -0.000002253 36 1 -0.000000007 0.000001430 -0.000002687 37 1 0.000000136 0.000000677 -0.000003796 38 1 -0.000000262 0.000001392 0.000001688 39 1 -0.000000372 0.000002675 0.000000607 40 1 0.000000216 -0.000001482 -0.000000759 41 1 -0.000000412 0.000003199 0.000000497 42 1 0.000000193 -0.000002899 0.000003093 43 1 0.000000511 -0.000003467 -0.000001830 44 1 -0.000000450 0.000001033 0.000005617 45 1 0.000000367 -0.000002315 -0.000001477 46 1 -0.000000181 0.000001862 -0.000000626 47 1 0.000000169 -0.000001065 -0.000000977 48 1 -0.000000377 0.000003143 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000032 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 24 25 26 27 28 29 30 31 32 33 34 123 DE= -1.00D-11 DEPred=-5.44D-12 R= 1.84D+00 Trust test= 1.84D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00042 0.00185 0.00280 0.00307 0.00487 Eigenvalues --- 0.00562 0.00999 0.01236 0.01500 0.01549 Eigenvalues --- 0.01815 0.01933 0.01972 0.02067 0.02097 Eigenvalues --- 0.02123 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02386 0.02470 Eigenvalues --- 0.02521 0.02889 0.03024 0.03964 0.04649 Eigenvalues --- 0.04881 0.04966 0.05548 0.05612 0.05669 Eigenvalues --- 0.05722 0.05886 0.06464 0.06898 0.07181 Eigenvalues --- 0.07510 0.08236 0.09038 0.09428 0.12397 Eigenvalues --- 0.13740 0.14646 0.15070 0.15474 0.15947 Eigenvalues --- 0.15995 0.16001 0.16007 0.16013 0.16042 Eigenvalues --- 0.16069 0.16116 0.16234 0.16878 0.17044 Eigenvalues --- 0.17776 0.18665 0.20729 0.21523 0.21974 Eigenvalues --- 0.22653 0.22841 0.23325 0.23866 0.24112 Eigenvalues --- 0.24271 0.24528 0.24943 0.24994 0.25013 Eigenvalues --- 0.25256 0.25856 0.26239 0.26706 0.27397 Eigenvalues --- 0.28714 0.29402 0.29959 0.30846 0.31513 Eigenvalues --- 0.31983 0.32964 0.33758 0.34455 0.34497 Eigenvalues --- 0.34551 0.34602 0.34801 0.35279 0.35417 Eigenvalues --- 0.35419 0.35447 0.35520 0.35584 0.35602 Eigenvalues --- 0.35716 0.35900 0.36039 0.36182 0.36460 Eigenvalues --- 0.36773 0.41304 0.42028 0.42608 0.42950 Eigenvalues --- 0.43067 0.44064 0.45434 0.45955 0.46265 Eigenvalues --- 0.46471 0.47160 0.47429 0.47677 0.47963 Eigenvalues --- 0.48906 0.49404 0.50167 0.50518 0.52309 Eigenvalues --- 0.53183 0.54368 0.56613 0.57361 0.61299 Eigenvalues --- 0.63441 0.66007 1.26911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.79810195D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26224 0.73776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 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1.92683 -0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 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0.00515 -0.00000 -0.00000 0.00000 -0.00000 0.00515 D25 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 -0.00001 0.00000 -0.00000 -0.92398 D31 1.24452 -0.00000 -0.00001 0.00000 -0.00000 1.24452 D32 -2.99042 -0.00000 -0.00001 0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 -0.00001 0.00000 -0.00000 -2.99451 D34 -0.82601 -0.00000 -0.00001 0.00000 -0.00000 -0.82601 D35 1.22223 -0.00000 -0.00001 0.00000 -0.00000 1.22223 D36 1.17263 -0.00000 -0.00001 0.00000 -0.00000 1.17263 D37 -2.94206 0.00000 -0.00001 0.00000 -0.00000 -2.94206 D38 -0.89382 -0.00000 -0.00001 0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 -0.00000 0.00000 0.00000 -3.01885 D42 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0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00001 3.13857 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11891 -0.00000 -0.00004 -0.00000 -0.00004 -3.11895 D90 0.02293 -0.00000 -0.00004 -0.00000 -0.00004 0.02289 D91 0.02154 -0.00000 -0.00004 -0.00000 -0.00004 0.02149 D92 -3.11981 -0.00000 -0.00004 -0.00000 -0.00004 -3.11985 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00199 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00001 -0.00000 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 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=-1.473208D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701398 2.561186 2 9 0 -3.564265 -1.136296 1.728146 3 9 0 -6.998731 -1.092916 -1.443925 4 8 0 -0.864812 0.296752 -1.249738 5 7 0 -2.135883 2.031925 0.742680 6 7 0 1.551020 -1.019912 0.226954 7 7 0 -1.833854 2.740140 -0.365702 8 7 0 -3.515675 3.729794 0.759763 9 7 0 8.659668 0.910946 -1.678099 10 6 0 -1.554961 -0.206881 -0.135093 11 6 0 -0.884066 -1.560077 0.255039 12 6 0 -1.434251 0.798754 1.032651 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801543 -2.504389 -0.945387 15 6 0 0.479742 -1.381708 0.865171 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507834 -0.232050 -1.769785 18 6 0 2.650980 -0.965557 1.052777 19 6 0 -5.296980 -1.122465 0.166618 20 6 0 -4.838926 -0.442349 -2.115215 21 6 0 -3.140128 2.632428 1.397436 22 6 0 2.402168 -1.304294 2.359818 23 6 0 -5.712417 -0.884547 -1.134636 24 6 0 3.947835 -0.566670 0.488031 25 6 0 -2.691169 3.746060 -0.312323 26 6 0 5.110759 -0.517878 1.271255 27 6 0 4.033816 -0.223823 -0.869051 28 6 0 6.322872 -0.138914 0.720193 29 6 0 5.241070 0.156659 -1.431936 30 6 0 6.395027 0.201314 -0.638392 31 6 0 7.643424 0.592529 -1.211575 32 1 0 -1.525323 -2.012134 1.017936 33 1 0 -0.377102 1.029831 1.187012 34 1 0 -1.850461 0.392194 1.954314 35 1 0 -0.146618 -2.086718 -1.711489 36 1 0 -1.792532 -2.664959 -1.377582 37 1 0 -0.401296 -3.472336 -0.633008 38 1 0 -1.066618 1.250610 -1.305555 39 1 0 -2.801704 0.105738 -2.519911 40 1 0 -5.984013 -1.469533 0.929095 41 1 0 -5.197467 -0.269593 -3.123642 42 1 0 -3.552803 2.246301 2.319178 43 1 0 3.084785 -1.344072 3.196592 44 1 0 -2.712573 4.514152 -1.073339 45 1 0 5.075949 -0.778989 2.323685 46 1 0 3.135665 -0.260221 -1.475037 47 1 0 7.215944 -0.105051 1.334893 48 1 0 5.296533 0.420059 -2.482851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596237 4.267137 6.292363 0.000000 5 N 5.057333 3.612345 6.180061 2.931924 0.000000 6 N 2.560017 5.332285 8.711797 3.122574 4.813828 7 N 5.913839 4.733421 6.521566 2.773213 1.349556 8 N 7.137529 4.961749 6.344008 4.780266 2.187893 9 N 9.346056 12.853724 15.787835 9.553871 11.120282 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080698 6.375417 2.818337 5.020775 15 C 1.747011 4.142335 7.832169 3.016272 4.302254 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254162 9.968282 4.388143 5.656423 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647154 21 C 5.939222 3.806907 6.069623 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124978 5.859983 23 C 7.489814 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635051 11.128193 5.189115 6.620360 25 C 7.055340 5.363134 6.576571 4.013982 2.087973 26 C 4.698442 8.709031 12.423470 6.536549 7.700305 27 C 4.972833 8.081391 11.081647 4.940899 6.763968 28 C 6.072931 9.988304 13.529915 7.465470 8.732902 29 C 6.289789 9.444140 12.303426 6.110206 7.916124 30 C 6.761423 10.323624 13.480232 7.286160 8.833738 31 C 8.185746 11.715080 14.740672 8.513462 10.076002 32 H 2.767334 2.329974 6.071566 3.302964 4.099142 33 H 3.258795 3.891393 7.434638 2.590949 2.072422 34 H 3.393685 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941123 6.928974 2.531787 5.190697 36 H 4.786441 3.888624 5.438771 3.106242 5.164700 37 H 3.829625 4.586557 7.060126 3.847236 5.932807 38 H 5.193112 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846819 40 H 6.933462 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442309 42 H 5.844864 3.433862 6.098010 4.874751 2.130485 43 H 2.445343 6.812442 11.102917 6.169398 6.683892 44 H 7.989782 6.364060 7.067368 4.607798 3.129209 45 H 4.428953 8.668081 12.652720 7.015641 7.900085 46 H 4.904740 7.477764 10.168595 4.045343 6.161284 47 H 6.771440 10.836559 14.517392 8.493550 9.611142 48 H 7.113938 9.933201 12.431491 6.284740 8.260931 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608568 10.732304 12.732951 0.000000 10 C 3.230978 2.969157 4.488047 10.390816 0.000000 11 C 2.494436 4.447390 5.929826 10.046185 1.559950 12 C 3.587275 2.425707 3.605244 10.452174 1.545800 13 C 4.669463 3.409325 4.386219 11.829863 1.533406 14 C 3.018709 5.376504 7.009928 10.085429 2.550052 15 C 1.298405 4.884404 6.488598 8.867676 2.553578 16 C 5.519584 4.296008 4.660026 12.929095 2.574573 17 C 5.495425 3.688844 4.700519 12.221413 2.546873 18 C 1.376535 5.988156 7.756275 6.861725 4.435827 19 C 6.849034 5.215009 5.202815 14.224126 3.864199 20 C 6.830136 4.713756 5.236723 13.573302 3.841973 21 C 6.059413 2.196954 1.323584 12.314934 3.594867 22 C 2.313965 6.459860 7.932407 7.769708 4.804973 23 C 7.391195 5.364035 5.450373 14.493998 4.329291 24 C 2.453225 6.715042 8.616114 5.392294 5.549639 25 C 6.403240 1.322767 1.352568 11.778995 4.116809 26 C 3.743573 7.843594 9.629107 4.830630 6.819557 27 C 2.828297 6.593026 8.676343 4.831228 5.636791 28 C 4.877500 8.717815 10.571919 3.509220 7.924417 29 C 4.213396 7.606956 9.708317 3.509467 6.928204 30 C 5.069973 8.615944 10.612588 2.590977 7.976356 31 C 6.464265 9.754309 11.758150 1.162663 9.295599 32 H 3.327768 4.959209 6.082589 10.933757 2.142264 33 H 2.973351 2.730971 4.162088 9.480834 2.159808 34 H 4.067910 3.300848 3.916562 11.132220 2.193589 35 H 2.788836 5.287387 7.161664 9.302568 2.828824 36 H 4.057099 5.499155 6.959190 11.051058 2.764484 37 H 3.250454 6.381108 7.969306 10.119607 3.498866 38 H 3.788915 1.921113 4.050898 9.739342 1.932030 39 H 5.268639 3.537997 4.939615 11.520418 2.709143 40 H 7.581022 6.051584 5.757983 15.063251 4.726869 41 H 7.571760 5.289482 5.822744 13.982255 4.712028 42 H 6.410504 3.226026 2.152651 12.919204 4.004113 43 H 3.358015 7.318725 8.674578 7.741255 5.824137 44 H 7.105974 2.102384 2.149524 11.944735 4.950609 45 H 4.108461 8.207463 9.828071 5.631447 7.095200 46 H 2.446427 5.910069 8.071856 5.650440 4.878552 47 H 5.844302 9.637737 11.410716 3.492092 8.893818 48 H 4.842048 7.791503 9.956098 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449979 5.905586 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431395 22 C 3.910863 4.571902 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174591 6.526042 24 C 4.938462 5.579233 7.045051 5.325977 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680389 8.326421 6.619293 4.728364 27 C 5.218689 5.878936 7.078322 5.346729 4.120640 28 C 7.360436 7.819834 9.434183 7.689402 5.975594 29 C 6.581060 7.144675 8.348178 6.620504 5.505771 30 C 7.542275 8.027884 9.448893 7.694524 6.305336 31 C 8.916432 9.353249 10.749415 8.998846 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084898 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919247 6.387165 5.615871 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821931 8.582120 6.943252 4.859594 46 H 4.565197 5.319216 6.248907 4.562721 3.713251 47 H 8.300201 8.702533 10.410467 8.673903 6.872184 48 H 7.043918 7.603000 8.609016 6.935612 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286225 6.826508 4.501794 4.967785 22 C 6.654402 7.289132 1.372955 8.007501 8.555835 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797224 1.469654 9.267083 9.165125 25 C 4.877420 4.314684 7.252682 5.542758 5.040442 26 C 9.117271 9.143837 2.509713 10.483643 10.510477 27 C 8.133885 7.595253 2.481094 9.431009 8.962491 28 C 10.316537 10.141570 3.778457 11.674535 11.520302 29 C 9.454931 8.764049 3.760550 10.735084 10.120870 30 C 10.473378 9.976699 4.270777 11.794214 11.348878 31 C 11.819974 11.195628 5.699072 13.126107 12.557731 32 H 2.736680 3.856220 4.305582 3.967575 4.822949 33 H 4.135617 4.487368 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548036 3.839396 4.089586 5.566264 4.988457 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630582 4.294438 5.488991 5.574076 38 H 4.015311 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781617 7.099770 4.361680 5.342920 43 H 7.572967 8.328512 2.219775 8.915371 9.581941 44 H 5.763277 4.862501 7.957091 6.323615 5.493068 45 H 9.229242 9.525595 2.744174 10.600404 10.868391 46 H 7.384660 6.650094 2.668757 8.634118 8.002319 47 H 11.240550 11.164881 4.653918 12.608460 12.543401 48 H 9.804375 8.857234 4.628126 11.028218 10.178725 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039560 8.844992 0.000000 24 C 7.829461 2.537077 9.800743 0.000000 25 C 2.089262 7.654312 5.589871 7.957172 0.000000 26 C 8.832750 3.023224 11.093416 1.402930 9.031000 27 C 8.047397 3.775618 9.772213 1.402359 7.829134 28 C 9.883691 4.406631 12.200186 2.424391 9.869754 29 C 9.185818 4.956929 11.006879 2.425270 8.778255 30 C 10.048587 5.215271 12.166165 2.801318 9.758612 31 C 11.280653 6.619936 13.437491 4.229632 10.842381 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814178 6.125396 4.662882 3.870505 34 H 2.644239 4.596450 5.107483 6.057197 4.134350 35 H 6.395064 4.866625 5.723294 4.890090 6.515651 36 H 6.130175 5.780578 4.312121 6.390238 6.560754 37 H 6.992284 4.638623 5.929274 5.349258 7.579683 38 H 3.676278 5.656409 5.115815 5.627094 3.138941 39 H 4.673788 7.271879 3.372226 7.419981 4.258827 40 H 5.013293 8.508954 2.162165 9.982550 6.291769 41 H 5.752783 9.428329 2.144642 9.837123 5.505499 42 H 1.081205 6.933257 5.137604 8.217389 3.149046 43 H 7.602569 1.080620 9.816387 2.947119 8.460707 44 H 3.135031 8.473574 6.176470 8.521366 1.081467 45 H 8.944251 2.725134 11.329606 2.165027 9.367643 46 H 7.483588 4.041561 8.876610 2.146432 7.166184 47 H 10.711952 5.065678 13.185170 3.407463 10.756173 48 H 9.546122 5.899337 11.167662 3.408631 8.920587 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702554 5.025460 6.817150 6.259807 7.062597 34 H 7.053607 6.555577 8.283025 7.862059 8.645614 35 H 6.244840 4.653612 7.180620 5.842779 7.012827 36 H 7.699462 6.337514 8.754504 7.578657 8.706208 37 H 6.537414 5.502615 7.626092 6.756048 7.725655 38 H 6.922967 5.327186 7.787103 6.403095 7.564540 39 H 8.795959 7.039764 9.685866 8.116187 9.387710 40 H 11.140767 10.253879 12.380372 11.585399 12.589257 41 H 11.208759 9.502729 12.145384 10.583318 11.865250 42 H 9.154023 8.592038 10.284696 9.786198 10.577737 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592861 8.246448 10.320225 9.076166 10.086533 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382917 3.255849 0.000000 34 H 10.009837 2.600638 1.779359 0.000000 35 H 8.253062 3.058782 4.262313 4.741961 0.000000 36 H 9.983790 2.497216 4.715089 4.522287 1.776201 37 H 9.031910 2.474114 4.856189 4.871233 1.774238 38 H 8.735372 4.031689 2.595585 3.460929 3.485532 39 H 10.537998 4.316352 4.524812 4.583188 3.536932 40 H 13.947818 4.492464 6.144168 4.647941 6.436520 41 H 13.011062 5.802910 6.595920 6.117684 5.550423 42 H 11.855661 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653868 5.377223 5.923069 44 H 11.074517 6.955244 4.764883 5.186565 7.110756 45 H 4.579416 6.841229 5.856588 7.034434 6.728148 46 H 4.595268 5.568565 4.592415 6.086670 3.763693 47 H 2.674670 8.952495 7.678813 9.101133 8.210649 48 H 2.674656 8.044177 6.784531 8.412415 6.042087 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162295 4.703719 2.407471 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394143 7.165906 4.506796 5.344431 4.653014 43 H 6.815866 5.598938 6.651002 8.332533 9.348817 44 H 7.244217 8.325857 3.662486 4.640542 7.107500 45 H 8.026973 6.782062 7.417666 9.289810 11.168907 46 H 5.484468 4.851473 4.468838 6.039705 9.508460 47 H 9.750040 8.557662 8.798329 10.735791 13.276496 48 H 7.809853 7.144082 6.524226 8.104419 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473565 7.597250 0.000000 44 H 5.767379 4.166331 9.282266 0.000000 45 H 11.639413 9.143728 2.246335 10.010904 0.000000 46 H 8.494650 8.087913 4.795982 7.560284 4.296988 47 H 13.190844 11.066327 4.697613 11.212140 2.451832 48 H 10.536141 10.232566 6.345081 9.104620 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968254667 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2264 2112. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3630 226. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000467 -0.000002902 -0.000001907 2 9 0.000000305 -0.000002226 -0.000000714 3 9 -0.000000122 0.000001162 -0.000000188 4 8 -0.000000202 0.000001371 0.000000564 5 7 0.000000166 -0.000001019 0.000002450 6 7 0.000000142 -0.000000159 -0.000001270 7 7 -0.000000392 0.000000245 0.000003672 8 7 -0.000000215 -0.000000913 0.000004704 9 7 -0.000000193 0.000002508 -0.000000071 10 6 -0.000000004 0.000000088 0.000000073 11 6 0.000000148 -0.000000387 -0.000001550 12 6 0.000000029 -0.000001202 0.000001230 13 6 -0.000000017 0.000000303 0.000000008 14 6 0.000000032 0.000000999 -0.000002642 15 6 0.000000182 -0.000000985 -0.000001533 16 6 0.000000123 -0.000000820 -0.000000338 17 6 -0.000000273 0.000001764 0.000000271 18 6 0.000000199 -0.000001068 -0.000001321 19 6 0.000000074 -0.000000561 -0.000000464 20 6 -0.000000256 0.000002066 0.000000276 21 6 0.000000057 -0.000001924 0.000003580 22 6 0.000000417 -0.000002529 -0.000001759 23 6 -0.000000079 0.000000906 -0.000000157 24 6 0.000000100 -0.000000333 -0.000001006 25 6 -0.000000207 0.000000050 0.000004762 26 6 0.000000266 -0.000001131 -0.000001212 27 6 -0.000000122 0.000001255 -0.000000693 28 6 0.000000104 -0.000000408 -0.000001057 29 6 -0.000000047 0.000002009 -0.000000384 30 6 0.000000052 0.000001166 -0.000000528 31 6 -0.000000594 0.000001743 -0.000000086 32 1 0.000000258 -0.000001284 -0.000001976 33 1 0.000000083 -0.000001418 0.000001334 34 1 0.000000233 -0.000002390 0.000000822 35 1 -0.000000091 0.000001926 -0.000002259 36 1 -0.000000022 0.000001432 -0.000002690 37 1 0.000000142 0.000000670 -0.000003794 38 1 -0.000000257 0.000001371 0.000001682 39 1 -0.000000350 0.000002663 0.000000613 40 1 0.000000216 -0.000001476 -0.000000750 41 1 -0.000000402 0.000003191 0.000000515 42 1 0.000000112 -0.000002935 0.000003248 43 1 0.000000503 -0.000003463 -0.000001855 44 1 -0.000000462 0.000001025 0.000005636 45 1 0.000000355 -0.000002363 -0.000001485 46 1 -0.000000206 0.000001896 -0.000000628 47 1 0.000000145 -0.000001097 -0.000001007 48 1 -0.000000398 0.000003184 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000051 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 124 DE= 2.18D-11 DEPred=-1.47D-11 R=-1.48D+00 Trust test=-1.48D+00 RLast= 9.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00051 0.00195 0.00281 0.00307 0.00482 Eigenvalues --- 0.00565 0.01001 0.01227 0.01500 0.01539 Eigenvalues --- 0.01816 0.01916 0.01969 0.02067 0.02098 Eigenvalues --- 0.02121 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02208 0.02215 0.02224 0.02240 0.02253 Eigenvalues --- 0.02269 0.02277 0.02294 0.02383 0.02470 Eigenvalues --- 0.02521 0.02873 0.03015 0.03972 0.04697 Eigenvalues --- 0.04895 0.04961 0.05544 0.05610 0.05660 Eigenvalues --- 0.05682 0.05879 0.06509 0.06886 0.07145 Eigenvalues --- 0.07490 0.08220 0.09057 0.09430 0.12372 Eigenvalues --- 0.13743 0.14528 0.15039 0.15486 0.15946 Eigenvalues --- 0.15994 0.16000 0.16007 0.16013 0.16041 Eigenvalues --- 0.16073 0.16118 0.16229 0.16879 0.17030 Eigenvalues --- 0.17757 0.18613 0.20651 0.21467 0.21968 Eigenvalues --- 0.22628 0.22795 0.23318 0.23874 0.24107 Eigenvalues --- 0.24279 0.24528 0.24942 0.24988 0.25012 Eigenvalues --- 0.25237 0.25862 0.26174 0.26719 0.27373 Eigenvalues --- 0.28639 0.29400 0.29656 0.30845 0.31503 Eigenvalues --- 0.31983 0.32914 0.33765 0.34454 0.34496 Eigenvalues --- 0.34551 0.34592 0.34795 0.35278 0.35417 Eigenvalues --- 0.35419 0.35451 0.35522 0.35578 0.35602 Eigenvalues --- 0.35718 0.35873 0.36059 0.36173 0.36475 Eigenvalues --- 0.36708 0.41289 0.41997 0.42596 0.42918 Eigenvalues --- 0.43038 0.43983 0.45433 0.45942 0.46194 Eigenvalues --- 0.46509 0.47147 0.47466 0.47679 0.47982 Eigenvalues --- 0.48922 0.49350 0.50164 0.50555 0.52164 Eigenvalues --- 0.53157 0.54344 0.56530 0.57399 0.61334 Eigenvalues --- 0.63478 0.65944 1.26929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.63110678D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29597 0.70403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001942 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 -0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 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-3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000019 0.000004 NO Predicted change in Energy=-1.980590D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701388 2.561194 2 9 0 -3.564267 -1.136292 1.728147 3 9 0 -6.998727 -1.092922 -1.443930 4 8 0 -0.864810 0.296749 -1.249736 5 7 0 -2.135885 2.031927 0.742675 6 7 0 1.551020 -1.019912 0.226959 7 7 0 -1.833852 2.740140 -0.365707 8 7 0 -3.515679 3.729794 0.759748 9 7 0 8.659663 0.910948 -1.678105 10 6 0 -1.554961 -0.206881 -0.135090 11 6 0 -0.884065 -1.560075 0.255047 12 6 0 -1.434253 0.798757 1.032651 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801543 -2.504393 -0.945376 15 6 0 0.479742 -1.381704 0.865178 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507831 -0.232055 -1.769785 18 6 0 2.650981 -0.965555 1.052781 19 6 0 -5.296980 -1.122467 0.166616 20 6 0 -4.838922 -0.442355 -2.115218 21 6 0 -3.140133 2.632430 1.397425 22 6 0 2.402169 -1.304286 2.359823 23 6 0 -5.712414 -0.884552 -1.134639 24 6 0 3.947835 -0.566670 0.488033 25 6 0 -2.691168 3.746059 -0.312334 26 6 0 5.110767 -0.517914 1.271246 27 6 0 4.033807 -0.223788 -0.869042 28 6 0 6.322879 -0.138949 0.720182 29 6 0 5.241060 0.156695 -1.431928 30 6 0 6.395025 0.201315 -0.638395 31 6 0 7.643421 0.592530 -1.211580 32 1 0 -1.525323 -2.012130 1.017945 33 1 0 -0.377105 1.029835 1.187014 34 1 0 -1.850465 0.392200 1.954315 35 1 0 -0.146618 -2.086724 -1.711479 36 1 0 -1.792532 -2.664965 -1.377570 37 1 0 -0.401295 -3.472338 -0.632993 38 1 0 -1.066614 1.250607 -1.305554 39 1 0 -2.801699 0.105733 -2.519911 40 1 0 -5.984014 -1.469534 0.929093 41 1 0 -5.197461 -0.269602 -3.123646 42 1 0 -3.552812 2.246305 2.319167 43 1 0 3.084786 -1.344059 3.196598 44 1 0 -2.712570 4.514150 -1.073352 45 1 0 5.075966 -0.779056 2.323668 46 1 0 3.135649 -0.260159 -1.475019 47 1 0 7.215958 -0.105115 1.334873 48 1 0 5.296515 0.420123 -2.482836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596236 4.267137 6.292363 0.000000 5 N 5.057334 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332286 8.711796 3.122572 4.813829 7 N 5.913838 4.733423 6.521569 2.773213 1.349556 8 N 7.137531 4.961749 6.344006 4.780264 2.187893 9 N 9.346055 12.853724 15.787829 9.553865 11.120280 10 C 3.849578 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968282 4.388141 5.656425 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939225 3.806906 6.069620 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124977 5.859985 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635053 11.128192 5.189112 6.620362 25 C 7.055341 5.363135 6.576573 4.013982 2.087973 26 C 4.698443 8.709040 12.423473 6.536555 7.700328 27 C 4.972832 8.081385 11.081638 4.940884 6.763947 28 C 6.072931 9.988311 13.529917 7.465473 8.732921 29 C 6.289789 9.444134 12.303417 6.110193 7.916104 30 C 6.761423 10.323625 13.480228 7.286155 8.833738 31 C 8.185746 11.715080 14.740666 8.513456 10.076001 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258794 3.891393 7.434638 2.590950 2.072422 34 H 3.393688 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941121 6.928970 2.531787 5.190697 36 H 4.786441 3.888620 5.438768 3.106245 5.164700 37 H 3.829625 4.586555 7.060124 3.847237 5.932807 38 H 5.193111 4.597706 6.379752 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324085 3.846817 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442309 42 H 5.844868 3.433861 6.098005 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169395 6.683893 44 H 7.989781 6.364062 7.067371 4.607798 3.129209 45 H 4.428954 8.668096 12.652728 7.015653 7.900124 46 H 4.904740 7.477751 10.168581 4.045315 6.161241 47 H 6.771441 10.836570 14.517396 8.493557 9.611171 48 H 7.113938 9.933191 12.431477 6.284719 8.260896 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965272 2.252688 0.000000 9 N 7.608567 10.732297 12.732948 0.000000 10 C 3.230978 2.969157 4.488046 10.390812 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587277 2.425707 3.605244 10.452174 1.545800 13 C 4.669462 3.409327 4.386217 11.829858 1.533406 14 C 3.018709 5.376505 7.009926 10.085428 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296010 4.660025 12.929092 2.574573 17 C 5.495423 3.688846 4.700516 12.221406 2.546873 18 C 1.376535 5.988156 7.756279 6.861725 4.435828 19 C 6.849034 5.215012 5.202814 14.224122 3.864199 20 C 6.830134 4.713758 5.236720 13.573294 3.841973 21 C 6.059415 2.196954 1.323584 12.314934 3.594866 22 C 2.313965 6.459859 7.932410 7.769708 4.804973 23 C 7.391194 5.364037 5.450371 14.493992 4.329291 24 C 2.453225 6.715041 8.616117 5.392294 5.549639 25 C 6.403240 1.322767 1.352569 11.778988 4.116809 26 C 3.743573 7.843613 9.629134 4.830630 6.819564 27 C 2.828296 6.592999 8.676318 4.831227 5.636780 28 C 4.877500 8.717831 10.571942 3.509220 7.924422 29 C 4.213395 7.606930 9.708293 3.509466 6.928194 30 C 5.069972 8.615939 10.612588 2.590977 7.976354 31 C 6.464264 9.754303 11.758148 1.162663 9.295596 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973354 2.730970 4.162088 9.480834 2.159808 34 H 4.067913 3.300848 3.916562 11.132222 2.193589 35 H 2.788836 5.287388 7.161663 9.302566 2.828823 36 H 4.057099 5.499157 6.959188 11.051057 2.764484 37 H 3.250453 6.381108 7.969305 10.119606 3.498866 38 H 3.788913 1.921113 4.050896 9.739335 1.932030 39 H 5.268637 3.537998 4.939611 11.520410 2.709143 40 H 7.581022 6.051587 5.757983 15.063249 4.726869 41 H 7.571758 5.289484 5.822741 13.982245 4.712028 42 H 6.410508 3.226026 2.152651 12.919207 4.004111 43 H 3.358015 7.318722 8.674581 7.741256 5.824137 44 H 7.105973 2.102384 2.149524 11.944726 4.950609 45 H 4.108460 8.207500 9.828119 5.631447 7.095214 46 H 2.446426 5.910018 8.071807 5.650440 4.878532 47 H 5.844301 9.637765 11.410755 3.492092 8.893828 48 H 4.842047 7.791460 9.956055 3.492745 7.269647 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938461 5.579236 7.045050 5.325976 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680407 8.326427 6.619284 4.728363 27 C 5.218688 5.878921 7.078312 5.346736 4.120639 28 C 7.360435 7.819848 9.434187 7.689395 5.975594 29 C 6.581059 7.144662 8.348168 6.620510 5.505771 30 C 7.542274 8.027884 9.448890 7.694523 6.305336 31 C 8.916430 9.353249 10.749411 8.998844 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919243 6.387163 5.615873 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821962 8.582131 6.943237 4.859594 46 H 4.565196 5.319184 6.248889 4.562739 3.713251 47 H 8.300200 8.702556 10.410474 8.673891 6.872183 48 H 7.043917 7.602977 8.609001 6.935624 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286222 6.826513 4.501792 4.967781 22 C 6.654404 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797221 1.469654 9.267083 9.165123 25 C 4.877422 4.314684 7.252682 5.542760 5.040442 26 C 9.117278 9.143840 2.509713 10.483649 10.510479 27 C 8.133878 7.595242 2.481094 9.431001 8.962480 28 C 10.316542 10.141571 3.778457 11.674539 11.520302 29 C 9.454924 8.764038 3.760549 10.735077 10.120859 30 C 10.473376 9.976693 4.270777 11.794211 11.348872 31 C 11.819972 11.195622 5.699072 13.126104 12.557724 32 H 2.736681 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742813 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566261 4.988454 36 H 3.346987 3.002521 5.342228 4.128555 3.842475 37 H 4.527345 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781612 7.099776 4.361676 5.342915 43 H 7.572970 8.328512 2.219775 8.915374 9.581942 44 H 5.763279 4.862502 7.957090 6.323618 5.493069 45 H 9.229254 9.525604 2.744174 10.600415 10.868398 46 H 7.384645 6.650075 2.668756 8.634105 8.002302 47 H 11.240559 11.164886 4.653918 12.608467 12.543405 48 H 9.804362 8.857216 4.628125 11.028205 10.178708 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829465 2.537077 9.800742 0.000000 25 C 2.089262 7.654313 5.589873 7.957172 0.000000 26 C 8.832777 3.023224 11.093420 1.402930 9.031024 27 C 8.047376 3.775618 9.772204 1.402359 7.829106 28 C 9.883714 4.406632 12.200188 2.424391 9.869774 29 C 9.185799 4.956929 11.006869 2.425270 8.778227 30 C 10.048588 5.215271 12.166160 2.801318 9.758608 31 C 11.280653 6.619936 13.437486 4.229631 10.842376 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201080 3.814180 6.125396 4.662886 3.870505 34 H 2.644239 4.596455 5.107483 6.057202 4.134350 35 H 6.395063 4.866624 5.723290 4.890088 6.515650 36 H 6.130173 5.780577 4.312118 6.390237 6.560755 37 H 6.992283 4.638622 5.929272 5.349256 7.579683 38 H 3.676277 5.656406 5.115816 5.627091 3.138940 39 H 4.673784 7.271878 3.372226 7.419977 4.258825 40 H 5.013292 8.508958 2.162165 9.982551 6.291771 41 H 5.752779 9.428329 2.144642 9.837119 5.505498 42 H 1.081205 6.933264 5.137598 8.217395 3.149046 43 H 7.602573 1.080620 9.816389 2.947119 8.460706 44 H 3.135031 8.473574 6.176472 8.521364 1.081467 45 H 8.944297 2.725135 11.329614 2.165027 9.367686 46 H 7.483545 4.041561 8.876596 2.146432 7.166130 47 H 10.711989 5.065679 13.185175 3.407463 10.756207 48 H 9.546087 5.899337 11.167647 3.408630 8.920539 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702575 5.025443 6.817168 6.259792 7.062599 34 H 7.053626 6.555565 8.283041 7.862049 8.645617 35 H 6.244831 4.653620 7.180612 5.842786 7.012826 36 H 7.699454 6.337521 8.754497 7.578662 8.706206 37 H 6.537399 5.502629 7.626079 6.756060 7.725654 38 H 6.922977 5.327164 7.787110 6.403075 7.564534 39 H 8.795961 7.039751 9.685866 8.116173 9.387704 40 H 11.140773 10.253872 12.380376 11.585392 12.589256 41 H 11.208760 9.502718 12.145383 10.583305 11.865242 42 H 9.154051 8.592020 10.284720 9.786182 10.577742 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592883 8.246417 10.320244 9.076134 10.086526 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382918 3.255847 0.000000 34 H 10.009839 2.600636 1.779359 0.000000 35 H 8.253060 3.058782 4.262315 4.741962 0.000000 36 H 9.983788 2.497216 4.715090 4.522286 1.776201 37 H 9.031909 2.474114 4.856189 4.871233 1.774238 38 H 8.735365 4.031689 2.595585 3.460929 3.485533 39 H 10.537990 4.316354 4.524811 4.583187 3.536931 40 H 13.947816 4.492464 6.144168 4.647941 6.436516 41 H 13.011054 5.802912 6.595920 6.117683 5.550420 42 H 11.855664 4.892664 3.584227 2.543385 6.828133 43 H 6.630502 5.142562 4.653868 5.377227 5.923069 44 H 11.074509 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856624 7.034466 6.728134 46 H 4.595268 5.568566 4.592379 6.086644 3.763712 47 H 2.674669 8.952494 7.678840 9.101157 8.210638 48 H 2.674656 8.044178 6.784505 8.412396 6.042100 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162297 4.703721 2.407471 0.000000 40 H 4.931356 6.133358 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344426 4.653010 43 H 6.815866 5.598938 6.650999 8.332531 9.348821 44 H 7.244219 8.325857 3.662486 4.640541 7.107503 45 H 8.026959 6.782035 7.417687 9.289818 11.168919 46 H 5.484483 4.851503 4.468797 6.039684 9.508449 47 H 9.750030 8.557642 8.798344 10.735794 13.276504 48 H 7.809863 7.144103 6.524195 8.104399 11.935761 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473565 7.597257 0.000000 44 H 5.767380 4.166331 9.282264 0.000000 45 H 11.639419 9.143776 2.246337 10.010947 0.000000 46 H 8.494633 8.087875 4.795981 7.560226 4.296988 47 H 13.190847 11.066365 4.697615 11.212173 2.451832 48 H 10.536124 10.232535 6.345081 9.104567 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969517382 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3111 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2257 2116. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000456 -0.000002888 -0.000001977 2 9 0.000000297 -0.000002227 -0.000000729 3 9 -0.000000143 0.000001156 -0.000000196 4 8 -0.000000187 0.000001347 0.000000559 5 7 -0.000000137 -0.000001010 0.000002860 6 7 0.000000052 -0.000000190 -0.000001267 7 7 -0.000000163 0.000000281 0.000003382 8 7 -0.000000116 -0.000001219 0.000004900 9 7 -0.000000296 0.000002473 -0.000000027 10 6 -0.000000018 -0.000000024 0.000000082 11 6 0.000000127 -0.000000355 -0.000001541 12 6 0.000000107 -0.000001341 0.000001207 13 6 -0.000000064 0.000000336 -0.000000001 14 6 0.000000033 0.000001004 -0.000002630 15 6 0.000000217 -0.000000972 -0.000001520 16 6 0.000000128 -0.000000809 -0.000000374 17 6 -0.000000195 0.000001757 0.000000354 18 6 0.000000203 -0.000001029 -0.000001361 19 6 0.000000115 -0.000000562 -0.000000441 20 6 -0.000000271 0.000002073 0.000000246 21 6 0.000000005 -0.000001778 0.000003515 22 6 0.000000388 -0.000002579 -0.000001664 23 6 -0.000000094 0.000000900 -0.000000121 24 6 0.000000086 -0.000000312 -0.000001122 25 6 -0.000000345 0.000000224 0.000004733 26 6 0.000000219 -0.000001135 -0.000001136 27 6 -0.000000075 0.000001253 -0.000000748 28 6 0.000000125 -0.000000413 -0.000000929 29 6 -0.000000200 0.000001946 -0.000000385 30 6 -0.000000110 0.000001145 -0.000000588 31 6 -0.000000221 0.000001858 -0.000000235 32 1 0.000000271 -0.000001283 -0.000001993 33 1 0.000000086 -0.000001381 0.000001333 34 1 0.000000235 -0.000002367 0.000000808 35 1 -0.000000096 0.000001921 -0.000002256 36 1 -0.000000009 0.000001431 -0.000002690 37 1 0.000000140 0.000000680 -0.000003803 38 1 -0.000000263 0.000001409 0.000001665 39 1 -0.000000356 0.000002664 0.000000603 40 1 0.000000218 -0.000001478 -0.000000760 41 1 -0.000000413 0.000003199 0.000000500 42 1 0.000000188 -0.000002883 0.000003102 43 1 0.000000526 -0.000003463 -0.000001833 44 1 -0.000000443 0.000001015 0.000005625 45 1 0.000000372 -0.000002322 -0.000001451 46 1 -0.000000188 0.000001858 -0.000000600 47 1 0.000000180 -0.000001057 -0.000000975 48 1 -0.000000374 0.000003152 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000019 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 26 27 28 29 30 31 32 33 34 125 DE= -2.18D-11 DEPred=-1.98D-11 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 0 Eigenvalues --- 0.00041 0.00195 0.00282 0.00308 0.00485 Eigenvalues --- 0.00566 0.00999 0.01234 0.01501 0.01549 Eigenvalues --- 0.01815 0.01931 0.01971 0.02067 0.02098 Eigenvalues --- 0.02122 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02209 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02385 0.02470 Eigenvalues --- 0.02521 0.02887 0.03017 0.03964 0.04673 Eigenvalues --- 0.04899 0.04964 0.05547 0.05613 0.05669 Eigenvalues --- 0.05769 0.05898 0.06486 0.06893 0.07166 Eigenvalues --- 0.07537 0.08237 0.09051 0.09421 0.12370 Eigenvalues --- 0.13760 0.14646 0.14992 0.15480 0.15949 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16041 Eigenvalues --- 0.16070 0.16117 0.16233 0.16879 0.17032 Eigenvalues --- 0.17779 0.18688 0.20648 0.21524 0.21970 Eigenvalues --- 0.22648 0.22850 0.23328 0.23899 0.24124 Eigenvalues --- 0.24263 0.24530 0.24941 0.24992 0.25011 Eigenvalues --- 0.25252 0.25858 0.26243 0.26746 0.27387 Eigenvalues --- 0.28679 0.29397 0.29931 0.30830 0.31517 Eigenvalues --- 0.31979 0.32959 0.33745 0.34455 0.34499 Eigenvalues --- 0.34551 0.34602 0.34798 0.35274 0.35416 Eigenvalues --- 0.35419 0.35450 0.35522 0.35580 0.35603 Eigenvalues --- 0.35710 0.35896 0.36038 0.36172 0.36446 Eigenvalues --- 0.36765 0.41298 0.42027 0.42604 0.42902 Eigenvalues --- 0.43052 0.44036 0.45437 0.45955 0.46238 Eigenvalues --- 0.46478 0.47155 0.47455 0.47677 0.47975 Eigenvalues --- 0.48903 0.49382 0.50146 0.50511 0.52355 Eigenvalues --- 0.53142 0.54372 0.56585 0.57386 0.61276 Eigenvalues --- 0.63479 0.65970 1.26944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.59926785D-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: 0.77920 0.22080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000629 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.276215D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701399 2.561190 2 9 0 -3.564266 -1.136289 1.728149 3 9 0 -6.998731 -1.092917 -1.443923 4 8 0 -0.864811 0.296745 -1.249740 5 7 0 -2.135880 2.031926 0.742673 6 7 0 1.551019 -1.019913 0.226957 7 7 0 -1.833850 2.740138 -0.365711 8 7 0 -3.515670 3.729796 0.759749 9 7 0 8.659661 0.910960 -1.678099 10 6 0 -1.554960 -0.206883 -0.135092 11 6 0 -0.884067 -1.560078 0.255044 12 6 0 -1.434249 0.798756 1.032648 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801544 -2.504395 -0.945379 15 6 0 0.479741 -1.381709 0.865175 16 6 0 -3.962326 -0.899066 0.459801 17 6 0 -3.507833 -0.232056 -1.769785 18 6 0 2.650979 -0.965559 1.052780 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838925 -0.442355 -2.115215 21 6 0 -3.140125 2.632432 1.397426 22 6 0 2.402168 -1.304296 2.359821 23 6 0 -5.712417 -0.884549 -1.134634 24 6 0 3.947834 -0.566670 0.488033 25 6 0 -2.691164 3.746059 -0.312336 26 6 0 5.110764 -0.517907 1.271249 27 6 0 4.033807 -0.223793 -0.869042 28 6 0 6.322876 -0.138939 0.720186 29 6 0 5.241060 0.156692 -1.431927 30 6 0 6.395023 0.201321 -0.638392 31 6 0 7.643419 0.592539 -1.211575 32 1 0 -1.525324 -2.012133 1.017942 33 1 0 -0.377100 1.029832 1.187008 34 1 0 -1.850459 0.392199 1.954312 35 1 0 -0.146619 -2.086726 -1.711482 36 1 0 -1.792534 -2.664965 -1.377574 37 1 0 -0.401299 -3.472341 -0.632997 38 1 0 -1.066615 1.250603 -1.305559 39 1 0 -2.801702 0.105729 -2.519912 40 1 0 -5.984014 -1.469527 0.929099 41 1 0 -5.197466 -0.269602 -3.123643 42 1 0 -3.552801 2.246308 2.319170 43 1 0 3.084785 -1.344072 3.196595 44 1 0 -2.712567 4.514149 -1.073354 45 1 0 5.075961 -0.779044 2.323672 46 1 0 3.135651 -0.260170 -1.475022 47 1 0 7.215953 -0.105098 1.334880 48 1 0 5.296517 0.420117 -2.482836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596239 4.267138 6.292363 0.000000 5 N 5.057338 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122573 4.813825 7 N 5.913843 4.733421 6.521567 2.773213 1.349556 8 N 7.137534 4.961748 6.344008 4.780266 2.187893 9 N 9.346055 12.853720 15.787830 9.553864 11.120270 10 C 3.849580 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655258 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388142 5.656422 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939227 3.806906 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124980 5.859985 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128192 5.189113 6.620356 25 C 7.055345 5.363134 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423472 6.536554 7.700317 27 C 4.972833 8.081384 11.081640 4.940886 6.763944 28 C 6.072931 9.988306 13.529916 7.465472 8.732909 29 C 6.289789 9.444132 12.303420 6.110194 7.916099 30 C 6.761423 10.323621 13.480229 7.286155 8.833729 31 C 8.185746 11.715076 14.740667 8.513455 10.075991 32 H 2.767334 2.329974 6.071566 3.302964 4.099142 33 H 3.258800 3.891393 7.434639 2.590950 2.072422 34 H 3.393689 2.307500 6.344940 3.353590 2.058698 35 H 4.382837 4.941124 6.928974 2.531787 5.190697 36 H 4.786440 3.888625 5.438770 3.106242 5.164700 37 H 3.829622 4.586557 7.060125 3.847236 5.932807 38 H 5.193115 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442310 42 H 5.844869 3.433861 6.098010 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169399 6.683894 44 H 7.989786 6.364060 7.067369 4.607798 3.129209 45 H 4.428954 8.668090 12.652725 7.015652 7.900111 46 H 4.904740 7.477752 10.168585 4.045319 6.161243 47 H 6.771441 10.836564 14.517395 8.493555 9.611158 48 H 7.113938 9.933190 12.431481 6.284720 8.260893 6 7 8 9 10 6 N 0.000000 7 N 5.093778 0.000000 8 N 6.965267 2.252688 0.000000 9 N 7.608567 10.732289 12.732935 0.000000 10 C 3.230976 2.969157 4.488047 10.390810 0.000000 11 C 2.494435 4.447390 5.929826 10.046183 1.559950 12 C 3.587272 2.425707 3.605244 10.452165 1.545800 13 C 4.669462 3.409326 4.386218 11.829857 1.533406 14 C 3.018711 5.376504 7.009927 10.085431 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519583 4.296008 4.660025 12.929090 2.574573 17 C 5.495424 3.688845 4.700519 12.221407 2.546873 18 C 1.376535 5.988155 7.756275 6.861725 4.435827 19 C 6.849033 5.215010 5.202815 14.224121 3.864199 20 C 6.830134 4.713757 5.236723 13.573296 3.841973 21 C 6.059410 2.196954 1.323584 12.314920 3.594867 22 C 2.313965 6.459862 7.932410 7.769708 4.804974 23 C 7.391194 5.364035 5.450373 14.493992 4.329291 24 C 2.453225 6.715037 8.616109 5.392294 5.549638 25 C 6.403237 1.322767 1.352569 11.778978 4.116809 26 C 3.743573 7.843606 9.629121 4.830630 6.819561 27 C 2.828296 6.592998 8.676315 4.831227 5.636780 28 C 4.877500 8.717822 10.571928 3.509220 7.924419 29 C 4.213395 7.606928 9.708287 3.509466 6.928193 30 C 5.069972 8.615933 10.612577 2.590977 7.976351 31 C 6.464264 9.754295 11.758136 1.162663 9.295594 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973348 2.730971 4.162088 9.480824 2.159808 34 H 4.067908 3.300848 3.916562 11.132212 2.193589 35 H 2.788837 5.287387 7.161664 9.302570 2.828824 36 H 4.057100 5.499156 6.959190 11.051060 2.764484 37 H 3.250456 6.381108 7.969306 10.119612 3.498866 38 H 3.788913 1.921114 4.050897 9.739332 1.932030 39 H 5.268638 3.537998 4.939615 11.520411 2.709143 40 H 7.581021 6.051584 5.757983 15.063247 4.726869 41 H 7.571759 5.289483 5.822745 13.982249 4.712028 42 H 6.410502 3.226026 2.152651 12.919192 4.004112 43 H 3.358015 7.318727 8.674582 7.741256 5.824138 44 H 7.105971 2.102384 2.149524 11.944716 4.950608 45 H 4.108460 8.207491 9.828103 5.631447 7.095210 46 H 2.446426 5.910022 8.071809 5.650440 4.878533 47 H 5.844301 9.637754 11.410737 3.492092 8.893824 48 H 4.842047 7.791460 9.956052 3.492745 7.269647 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938462 5.579230 7.045049 5.325978 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680398 8.326424 6.619287 4.728364 27 C 5.218688 5.878917 7.078313 5.346737 4.120639 28 C 7.360435 7.819839 9.434185 7.689399 5.975594 29 C 6.581059 7.144657 8.348169 6.620512 5.505771 30 C 7.542274 8.027877 9.448889 7.694526 6.305336 31 C 8.916430 9.353240 10.749410 8.998848 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919246 6.387165 5.615871 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821952 8.582128 6.943241 4.859594 46 H 4.565196 5.319184 6.248892 4.562738 3.713251 47 H 8.300200 8.702545 10.410471 8.673896 6.872184 48 H 7.043917 7.602973 8.609002 6.935625 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286225 6.826508 4.501793 4.967785 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797222 1.469654 9.267082 9.165124 25 C 4.877420 4.314685 7.252681 5.542759 5.040442 26 C 9.117275 9.143840 2.509713 10.483646 10.510479 27 C 8.133878 7.595244 2.481094 9.431002 8.962483 28 C 10.316539 10.141571 3.778457 11.674537 11.520302 29 C 9.454923 8.764040 3.760549 10.735077 10.120862 30 C 10.473374 9.976694 4.270777 11.794210 11.348874 31 C 11.819970 11.195623 5.699072 13.126103 12.557726 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167559 5.117467 35 H 4.548036 3.839396 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630582 4.294438 5.488991 5.574076 38 H 4.015311 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781617 7.099769 4.361680 5.342920 43 H 7.572969 8.328513 2.219775 8.915372 9.581942 44 H 5.763277 4.862502 7.957089 6.323616 5.493068 45 H 9.229250 9.525602 2.744174 10.600411 10.868397 46 H 7.384647 6.650079 2.668756 8.634107 8.002306 47 H 11.240555 11.164884 4.653918 12.608464 12.543404 48 H 9.804363 8.857220 4.628125 11.028207 10.178713 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829457 2.537077 9.800742 0.000000 25 C 2.089262 7.654315 5.589872 7.957167 0.000000 26 C 8.832764 3.023224 11.093419 1.402930 9.031014 27 C 8.047372 3.775618 9.772206 1.402359 7.829104 28 C 9.883700 4.406632 12.200187 2.424391 9.869763 29 C 9.185792 4.956929 11.006871 2.425270 8.778223 30 C 10.048577 5.215271 12.166161 2.801318 9.758600 31 C 11.280640 6.619936 13.437487 4.229631 10.842366 32 H 4.931893 4.210329 4.841154 5.685563 6.023752 33 H 3.201079 3.814181 6.125396 4.662879 3.870505 34 H 2.644239 4.596453 5.107484 6.057195 4.134350 35 H 6.395064 4.866623 5.723294 4.890090 6.515650 36 H 6.130175 5.780577 4.312121 6.390239 6.560754 37 H 6.992284 4.638621 5.929273 5.349260 7.579683 38 H 3.676278 5.656410 5.115815 5.627091 3.138941 39 H 4.673788 7.271880 3.372226 7.419979 4.258827 40 H 5.013293 8.508955 2.162165 9.982549 6.291769 41 H 5.752783 9.428330 2.144642 9.837121 5.505500 42 H 1.081205 6.933261 5.137603 8.217386 3.149046 43 H 7.602572 1.080620 9.816388 2.947119 8.460710 44 H 3.135031 8.473577 6.176471 8.521361 1.081467 45 H 8.944281 2.725135 11.329612 2.165027 9.367674 46 H 7.483546 4.041561 8.876599 2.146432 7.166134 47 H 10.711971 5.065679 13.185173 3.407463 10.756193 48 H 9.546082 5.899337 11.167650 3.408630 8.920538 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702565 5.025438 6.817157 6.259786 7.062590 34 H 7.053616 6.555560 8.283030 7.862043 8.645608 35 H 6.244834 4.653621 7.180616 5.842787 7.012829 36 H 7.699457 6.337521 8.754500 7.578664 8.706209 37 H 6.537405 5.502631 7.626086 6.756063 7.725659 38 H 6.922975 5.327166 7.787107 6.403075 7.564532 39 H 8.795962 7.039754 9.685867 8.116177 9.387705 40 H 11.140769 10.253873 12.380373 11.585392 12.589254 41 H 11.208761 9.502722 12.145384 10.583310 11.865245 42 H 9.154036 8.592015 10.284704 9.786174 10.577729 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592875 8.246417 10.320234 9.076132 10.086519 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382908 3.255849 0.000000 34 H 10.009830 2.600638 1.779359 0.000000 35 H 8.253063 3.058782 4.262312 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031914 2.474114 4.856189 4.871233 1.774238 38 H 8.735363 4.031689 2.595585 3.460929 3.485532 39 H 10.537992 4.316352 4.524812 4.583188 3.536932 40 H 13.947814 4.492464 6.144168 4.647942 6.436520 41 H 13.011057 5.802909 6.595920 6.117684 5.550422 42 H 11.855650 4.892666 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653871 5.377225 5.923068 44 H 11.074500 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856613 7.034453 6.728138 46 H 4.595268 5.568566 4.592377 6.086642 3.763711 47 H 2.674669 8.952494 7.678827 9.101145 8.210642 48 H 2.674656 8.044178 6.784500 8.412392 6.042100 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703719 2.407471 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394143 7.165906 4.506796 5.344431 4.653013 43 H 6.815865 5.598936 6.651004 8.332533 9.348818 44 H 7.244217 8.325857 3.662486 4.640543 7.107500 45 H 8.026963 6.782043 7.417683 9.289817 11.168914 46 H 5.484482 4.851501 4.468802 6.039689 9.508451 47 H 9.750034 8.557651 8.798339 10.735794 13.276500 48 H 7.809864 7.144105 6.524196 8.104404 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473565 7.597253 0.000000 44 H 5.767380 4.166331 9.282269 0.000000 45 H 11.639418 9.143758 2.246337 10.010936 0.000000 46 H 8.494638 8.087874 4.795981 7.560232 4.296988 47 H 13.190847 11.066345 4.697615 11.212160 2.451832 48 H 10.536129 10.232529 6.345081 9.104568 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970258077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2019 924. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000438 -0.000002869 -0.000001993 2 9 0.000000296 -0.000002224 -0.000000744 3 9 -0.000000140 0.000001157 -0.000000201 4 8 -0.000000171 0.000001330 0.000000576 5 7 -0.000000277 -0.000001067 0.000003067 6 7 -0.000000057 -0.000000223 -0.000001286 7 7 -0.000000035 0.000000359 0.000003218 8 7 -0.000000031 -0.000001408 0.000004929 9 7 -0.000000272 0.000002465 -0.000000044 10 6 -0.000000027 -0.000000007 0.000000034 11 6 0.000000187 -0.000000385 -0.000001499 12 6 0.000000169 -0.000001413 0.000001182 13 6 -0.000000068 0.000000330 0.000000040 14 6 0.000000033 0.000001020 -0.000002633 15 6 0.000000231 -0.000000964 -0.000001533 16 6 0.000000146 -0.000000802 -0.000000371 17 6 -0.000000204 0.000001772 0.000000338 18 6 0.000000217 -0.000001045 -0.000001394 19 6 0.000000125 -0.000000568 -0.000000432 20 6 -0.000000252 0.000002083 0.000000228 21 6 -0.000000095 -0.000001639 0.000003466 22 6 0.000000354 -0.000002575 -0.000001583 23 6 -0.000000122 0.000000877 -0.000000107 24 6 0.000000065 -0.000000286 -0.000001199 25 6 -0.000000438 0.000000327 0.000004779 26 6 0.000000301 -0.000001147 -0.000001066 27 6 -0.000000008 0.000001303 -0.000000818 28 6 0.000000192 -0.000000370 -0.000001109 29 6 -0.000000083 0.000001962 -0.000000273 30 6 -0.000000101 0.000001160 -0.000000661 31 6 -0.000000443 0.000001797 -0.000000119 32 1 0.000000277 -0.000001269 -0.000001999 33 1 0.000000105 -0.000001379 0.000001335 34 1 0.000000225 -0.000002357 0.000000799 35 1 -0.000000105 0.000001911 -0.000002252 36 1 -0.000000005 0.000001428 -0.000002690 37 1 0.000000138 0.000000680 -0.000003807 38 1 -0.000000280 0.000001413 0.000001690 39 1 -0.000000355 0.000002678 0.000000604 40 1 0.000000216 -0.000001483 -0.000000762 41 1 -0.000000415 0.000003200 0.000000498 42 1 0.000000218 -0.000002889 0.000003047 43 1 0.000000560 -0.000003455 -0.000001810 44 1 -0.000000423 0.000000997 0.000005626 45 1 0.000000349 -0.000002360 -0.000001436 46 1 -0.000000204 0.000001875 -0.000000589 47 1 0.000000166 -0.000001092 -0.000000968 48 1 -0.000000396 0.000003154 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001527 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 0.000000047 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 27 28 29 30 31 32 33 34 126 DE= -4.55D-12 DEPred=-1.28D-12 R= 3.56D+00 Trust test= 3.56D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 -1 Eigenvalues --- 0.00046 0.00198 0.00279 0.00304 0.00486 Eigenvalues --- 0.00561 0.00999 0.01230 0.01497 0.01543 Eigenvalues --- 0.01815 0.01921 0.01969 0.02067 0.02098 Eigenvalues --- 0.02120 0.02141 0.02163 0.02174 0.02189 Eigenvalues --- 0.02207 0.02215 0.02225 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02382 0.02470 Eigenvalues --- 0.02521 0.02873 0.03027 0.03965 0.04758 Eigenvalues --- 0.04904 0.04962 0.05547 0.05612 0.05668 Eigenvalues --- 0.05746 0.05890 0.06477 0.06900 0.07183 Eigenvalues --- 0.07528 0.08228 0.09050 0.09417 0.12378 Eigenvalues --- 0.13746 0.14569 0.15006 0.15477 0.15950 Eigenvalues --- 0.15994 0.16000 0.16006 0.16013 0.16043 Eigenvalues --- 0.16058 0.16119 0.16228 0.16888 0.17008 Eigenvalues --- 0.17753 0.18662 0.20711 0.21438 0.21970 Eigenvalues --- 0.22634 0.22828 0.23323 0.23878 0.24129 Eigenvalues --- 0.24267 0.24532 0.24942 0.24991 0.25016 Eigenvalues --- 0.25235 0.25862 0.26223 0.26766 0.27383 Eigenvalues --- 0.28645 0.29408 0.29771 0.30836 0.31527 Eigenvalues --- 0.31985 0.32943 0.33765 0.34455 0.34501 Eigenvalues --- 0.34551 0.34601 0.34797 0.35277 0.35415 Eigenvalues --- 0.35419 0.35451 0.35523 0.35568 0.35603 Eigenvalues --- 0.35698 0.35886 0.36046 0.36176 0.36460 Eigenvalues --- 0.36733 0.41236 0.41966 0.42552 0.42900 Eigenvalues --- 0.43042 0.43995 0.45423 0.45959 0.46206 Eigenvalues --- 0.46513 0.47145 0.47489 0.47669 0.47980 Eigenvalues --- 0.48879 0.49318 0.50230 0.50531 0.52555 Eigenvalues --- 0.53126 0.54402 0.56545 0.57364 0.61284 Eigenvalues --- 0.63520 0.65973 1.26939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.31956873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42105 0.57895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001231 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61784 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 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1.02267 D60 -3.11721 -0.00000 -0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 0.00000 -0.00000 -0.00001 -0.00001 1.91789 D64 -1.25100 -0.00000 -0.00000 -0.00001 -0.00001 -1.25101 D65 -2.18513 0.00000 -0.00000 -0.00001 -0.00001 -2.18514 D66 0.92916 -0.00000 -0.00000 -0.00001 -0.00001 0.92915 D67 -0.12001 -0.00000 -0.00000 -0.00001 -0.00001 -0.12002 D68 2.99428 -0.00000 -0.00000 -0.00001 -0.00001 2.99427 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 -0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 -0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 -0.00000 0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11892 0.00000 0.00001 0.00000 0.00001 -3.11892 D90 0.02292 0.00000 0.00000 0.00000 0.00001 0.02292 D91 0.02152 0.00000 0.00001 0.00000 0.00001 0.02152 D92 -3.11983 0.00000 0.00001 0.00000 0.00001 -3.11982 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D105 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.975653D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701377 2.561196 2 9 0 -3.564269 -1.136298 1.728144 3 9 0 -6.998724 -1.092926 -1.443938 4 8 0 -0.864810 0.296755 -1.249731 5 7 0 -2.135892 2.031927 0.742681 6 7 0 1.551022 -1.019910 0.226959 7 7 0 -1.833858 2.740144 -0.365699 8 7 0 -3.515691 3.729790 0.759754 9 7 0 8.659669 0.910930 -1.678112 10 6 0 -1.554961 -0.206877 -0.135087 11 6 0 -0.884064 -1.560072 0.255048 12 6 0 -1.434257 0.798759 1.032656 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801540 -2.504388 -0.945376 15 6 0 0.479743 -1.381699 0.865179 16 6 0 -3.962326 -0.899071 0.459796 17 6 0 -3.507828 -0.232051 -1.769786 18 6 0 2.650982 -0.965551 1.052781 19 6 0 -5.296979 -1.122472 0.166610 20 6 0 -4.838919 -0.442354 -2.115221 21 6 0 -3.140144 2.632426 1.397429 22 6 0 2.402170 -1.304276 2.359825 23 6 0 -5.712412 -0.884555 -1.134645 24 6 0 3.947837 -0.566669 0.488032 25 6 0 -2.691177 3.746060 -0.312326 26 6 0 5.110769 -0.517908 1.271246 27 6 0 4.033811 -0.223796 -0.869045 28 6 0 6.322882 -0.138948 0.720180 29 6 0 5.241064 0.156681 -1.431933 30 6 0 6.395029 0.201306 -0.638399 31 6 0 7.643425 0.592516 -1.211585 32 1 0 -1.525321 -2.012128 1.017946 33 1 0 -0.377110 1.029839 1.187021 34 1 0 -1.850470 0.392199 1.954318 35 1 0 -0.146616 -2.086717 -1.711479 36 1 0 -1.792529 -2.664961 -1.377570 37 1 0 -0.401291 -3.472333 -0.632994 38 1 0 -1.066615 1.250613 -1.305548 39 1 0 -2.801696 0.105739 -2.519910 40 1 0 -5.984013 -1.469542 0.929085 41 1 0 -5.197457 -0.269598 -3.123649 42 1 0 -3.552824 2.246297 2.319168 43 1 0 3.084787 -1.344046 3.196599 44 1 0 -2.712579 4.514153 -1.073342 45 1 0 5.075966 -0.779043 2.323669 46 1 0 3.135654 -0.260171 -1.475024 47 1 0 7.215960 -0.105110 1.334872 48 1 0 5.296521 0.420101 -2.482843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057329 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711795 3.122573 4.813835 7 N 5.913832 4.733424 6.521570 2.773214 1.349556 8 N 7.137526 4.961748 6.344003 4.780264 2.187893 9 N 9.346055 12.853730 15.787829 9.553869 11.120297 10 C 3.849576 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655250 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649699 18 C 2.535368 6.254168 9.968282 4.388139 5.656430 19 C 6.530143 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939220 3.806905 6.069617 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124973 5.859984 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975890 7.635057 11.128192 5.189113 6.620371 25 C 7.055334 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709044 12.423473 6.536554 7.700333 27 C 4.972833 8.081390 11.081638 4.940888 6.763962 28 C 6.072931 9.988315 13.529917 7.465473 8.732929 29 C 6.289789 9.444140 12.303417 6.110197 7.916121 30 C 6.761423 10.323629 13.480228 7.286158 8.833751 31 C 8.185746 11.715085 14.740666 8.513459 10.076016 32 H 2.767336 2.329972 6.071569 3.302965 4.099140 33 H 3.258788 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941118 6.928966 2.531788 5.190698 36 H 4.786443 3.888616 5.438765 3.106247 5.164699 37 H 3.829629 4.586552 7.060122 3.847238 5.932807 38 H 5.193105 4.597706 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933468 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844864 3.433859 6.098000 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169392 6.683891 44 H 7.989775 6.364062 7.067370 4.607798 3.129209 45 H 4.428954 8.668099 12.652728 7.015650 7.900125 46 H 4.904740 7.477756 10.168582 4.045322 6.161260 47 H 6.771441 10.836574 14.517397 8.493557 9.611178 48 H 7.113938 9.933196 12.431477 6.284726 8.260917 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608567 10.732313 12.732971 0.000000 10 C 3.230980 2.969158 4.488045 10.390817 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587282 2.425707 3.605244 10.452186 1.545800 13 C 4.669463 3.409328 4.386215 11.829861 1.533406 14 C 3.018706 5.376506 7.009925 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519585 4.296011 4.660023 12.929096 2.574573 17 C 5.495423 3.688846 4.700513 12.221407 2.546873 18 C 1.376535 5.988159 7.756284 6.861725 4.435829 19 C 6.849034 5.215013 5.202812 14.224125 3.864198 20 C 6.830133 4.713758 5.236716 13.573294 3.841973 21 C 6.059422 2.196954 1.323584 12.314954 3.594865 22 C 2.313965 6.459856 7.932410 7.769708 4.804972 23 C 7.391194 5.364038 5.450368 14.493993 4.329291 24 C 2.453225 6.715048 8.616127 5.392294 5.549641 25 C 6.403245 1.322767 1.352569 11.779008 4.116809 26 C 3.743573 7.843617 9.629142 4.830629 6.819565 27 C 2.828297 6.593014 8.676336 4.831227 5.636786 28 C 4.877500 8.717838 10.571954 3.509219 7.924425 29 C 4.213395 7.606948 9.708314 3.509466 6.928199 30 C 5.069972 8.615952 10.612605 2.590977 7.976358 31 C 6.464264 9.754318 11.758169 1.162663 9.295601 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973362 2.730969 4.162089 9.480849 2.159808 34 H 4.067919 3.300848 3.916562 11.132234 2.193589 35 H 2.788833 5.287390 7.161662 9.302561 2.828823 36 H 4.057097 5.499159 6.959186 11.051052 2.764485 37 H 3.250449 6.381109 7.969304 10.119597 3.498866 38 H 3.788915 1.921114 4.050896 9.739342 1.932030 39 H 5.268636 3.537998 4.939608 11.520410 2.709143 40 H 7.581023 6.051588 5.757981 15.063252 4.726869 41 H 7.571757 5.289484 5.822737 13.982244 4.712028 42 H 6.410514 3.226026 2.152651 12.919228 4.004109 43 H 3.358015 7.318718 8.674580 7.741256 5.824135 44 H 7.105978 2.102384 2.149524 11.944747 4.950609 45 H 4.108460 8.207499 9.828121 5.631447 7.095213 46 H 2.446427 5.910037 8.071828 5.650439 4.878538 47 H 5.844301 9.637770 11.410764 3.492092 8.893829 48 H 4.842047 7.791483 9.956081 3.492745 7.269654 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571904 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579243 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680412 8.326427 6.619283 4.728364 27 C 5.218688 5.878933 7.078315 5.346731 4.120639 28 C 7.360435 7.819855 9.434189 7.689393 5.975594 29 C 6.581059 7.144675 8.348172 6.620505 5.505771 30 C 7.542274 8.027895 9.448893 7.694519 6.305336 31 C 8.916430 9.353260 10.749413 8.998840 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762755 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919240 6.387160 5.615874 43 H 4.944812 5.449406 7.188716 5.797058 3.496168 44 H 6.481072 4.457969 5.010571 7.275188 6.979245 45 H 6.356977 6.821963 8.582131 6.943237 4.859594 46 H 4.565196 5.319199 6.248893 4.562732 3.713251 47 H 8.300200 8.702561 10.410476 8.673890 6.872184 48 H 7.043917 7.602992 8.609005 6.935617 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286219 6.826519 4.501789 4.967778 22 C 6.654406 7.289131 1.372955 8.007505 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797221 1.469654 9.267084 9.165122 25 C 4.877421 4.314682 7.252686 5.542760 5.040440 26 C 9.117280 9.143840 2.509713 10.483651 10.510478 27 C 8.133881 7.595243 2.481095 9.431004 8.962480 28 C 10.316545 10.141571 3.778458 11.674541 11.520302 29 C 9.454927 8.764039 3.760549 10.735079 10.120859 30 C 10.473379 9.976694 4.270777 11.794214 11.348872 31 C 11.819976 11.195622 5.699072 13.126106 12.557724 32 H 2.736681 3.856223 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123770 4.787413 4.167559 5.117466 35 H 4.548030 3.839392 4.089584 5.566257 4.988451 36 H 3.346984 3.002521 5.342227 4.128551 3.842474 37 H 4.527343 4.630582 4.294434 5.488987 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781609 7.099783 4.361672 5.342911 43 H 7.572972 8.328511 2.219776 8.915376 9.581942 44 H 5.763279 4.862501 7.957093 6.323618 5.493068 45 H 9.229256 9.525602 2.744174 10.600417 10.868397 46 H 7.384649 6.650077 2.668757 8.634107 8.002303 47 H 11.240561 11.164885 4.653918 12.608469 12.543404 48 H 9.804366 8.857219 4.628125 11.028208 10.178709 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829476 2.537077 9.800742 0.000000 25 C 2.089262 7.654311 5.589872 7.957180 0.000000 26 C 8.832785 3.023224 11.093421 1.402930 9.031029 27 C 8.047393 3.775618 9.772205 1.402359 7.829122 28 C 9.883726 4.406632 12.200188 2.424391 9.869783 29 C 9.185818 4.956929 11.006870 2.425270 8.778247 30 C 10.048605 5.215271 12.166161 2.801317 9.758624 31 C 11.280672 6.619936 13.437487 4.229631 10.842394 32 H 4.931890 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814179 6.125396 4.662895 3.870504 34 H 2.644239 4.596456 5.107483 6.057209 4.134350 35 H 6.395062 4.866625 5.723287 4.890086 6.515651 36 H 6.130170 5.780578 4.312116 6.390235 6.560755 37 H 6.992282 4.638623 5.929271 5.349252 7.579683 38 H 3.676277 5.656403 5.115816 5.627093 3.138941 39 H 4.673782 7.271876 3.372226 7.419976 4.258824 40 H 5.013290 8.508960 2.162165 9.982553 6.291771 41 H 5.752776 9.428328 2.144642 9.837118 5.505497 42 H 1.081205 6.933266 5.137594 8.217406 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460703 44 H 3.135031 8.473571 6.176472 8.521372 1.081467 45 H 8.944300 2.725135 11.329614 2.165027 9.367686 46 H 7.483564 4.041561 8.876597 2.146432 7.166151 47 H 10.711998 5.065679 13.185175 3.407463 10.756214 48 H 9.546110 5.899337 11.167648 3.408630 8.920565 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806948 6.137003 8.074140 7.515957 8.388963 33 H 5.702581 5.025458 6.817176 6.259809 7.062612 34 H 7.053632 6.555577 8.283048 7.862062 8.645627 35 H 6.244830 4.653615 7.180611 5.842780 7.012822 36 H 7.699453 6.337516 8.754495 7.578658 8.706203 37 H 6.537396 5.502620 7.626075 6.756050 7.725647 38 H 6.922977 5.327172 7.787112 6.403084 7.564540 39 H 8.795960 7.039752 9.685865 8.116174 9.387703 40 H 11.140775 10.253875 12.380379 11.585395 12.589259 41 H 11.208759 9.502717 12.145381 10.583305 11.865241 42 H 9.154060 8.592037 10.284733 9.786201 10.577759 43 H 2.914463 4.322624 4.250903 5.322126 5.296511 44 H 9.592888 8.246434 10.320253 9.076155 10.086542 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382932 3.255847 0.000000 34 H 10.009851 2.600635 1.779359 0.000000 35 H 8.253056 3.058782 4.262317 4.741962 0.000000 36 H 9.983784 2.497216 4.715091 4.522284 1.776201 37 H 9.031900 2.474115 4.856190 4.871232 1.774238 38 H 8.735372 4.031689 2.595584 3.460929 3.485534 39 H 10.537990 4.316355 4.524811 4.583187 3.536930 40 H 13.947819 4.492465 6.144168 4.647942 6.436512 41 H 13.011052 5.802913 6.595919 6.117683 5.550418 42 H 11.855683 4.892661 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653866 5.377227 5.923070 44 H 11.074528 6.955243 4.764882 5.186565 7.110757 45 H 4.579416 6.841228 5.856625 7.034468 6.728135 46 H 4.595267 5.568566 4.592397 6.086657 3.763705 47 H 2.674669 8.952494 7.678846 9.101163 8.210636 48 H 2.674656 8.044177 6.784524 8.412411 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931351 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344423 4.653006 43 H 6.815867 5.598940 6.650995 8.332529 9.348824 44 H 7.244220 8.325858 3.662487 4.640540 7.107503 45 H 8.026960 6.782036 7.417683 9.289815 11.168921 46 H 5.484477 4.851491 4.468809 6.039686 9.508451 47 H 9.750028 8.557640 8.798344 10.735793 13.276507 48 H 7.809857 7.144091 6.524207 8.104401 11.935764 41 42 43 44 45 41 H 0.000000 42 H 6.217621 0.000000 43 H 10.473564 7.597258 0.000000 44 H 5.767379 4.166331 9.282259 0.000000 45 H 11.639417 9.143781 2.246337 10.010946 0.000000 46 H 8.494633 8.087893 4.795981 7.560247 4.296988 47 H 13.190845 11.066376 4.697615 11.212179 2.451832 48 H 10.536123 10.232557 6.345081 9.104594 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967951808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 469. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2480 1009. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000462 -0.000002902 -0.000001908 2 9 0.000000305 -0.000002229 -0.000000676 3 9 -0.000000116 0.000001166 -0.000000181 4 8 -0.000000199 0.000001357 0.000000556 5 7 0.000000144 -0.000001025 0.000002522 6 7 0.000000202 -0.000000139 -0.000001241 7 7 -0.000000381 0.000000235 0.000003633 8 7 -0.000000206 -0.000000909 0.000004751 9 7 -0.000000301 0.000002474 -0.000000017 10 6 0.000000011 0.000000045 0.000000117 11 6 0.000000096 -0.000000337 -0.000001599 12 6 0.000000045 -0.000001216 0.000001231 13 6 -0.000000023 0.000000321 -0.000000032 14 6 0.000000035 0.000000986 -0.000002645 15 6 0.000000216 -0.000000990 -0.000001526 16 6 0.000000100 -0.000000823 -0.000000364 17 6 -0.000000250 0.000001763 0.000000300 18 6 0.000000209 -0.000001043 -0.000001313 19 6 0.000000058 -0.000000556 -0.000000484 20 6 -0.000000276 0.000002057 0.000000287 21 6 0.000000084 -0.000001916 0.000003528 22 6 0.000000434 -0.000002548 -0.000001808 23 6 -0.000000068 0.000000905 -0.000000147 24 6 0.000000113 -0.000000345 -0.000000972 25 6 -0.000000230 0.000000044 0.000004762 26 6 0.000000138 -0.000001123 -0.000001256 27 6 -0.000000190 0.000001198 -0.000000625 28 6 0.000000016 -0.000000467 -0.000000783 29 6 -0.000000273 0.000001966 -0.000000499 30 6 -0.000000071 0.000001127 -0.000000457 31 6 -0.000000062 0.000001913 -0.000000336 32 1 0.000000257 -0.000001298 -0.000001966 33 1 0.000000075 -0.000001417 0.000001331 34 1 0.000000237 -0.000002388 0.000000818 35 1 -0.000000090 0.000001933 -0.000002255 36 1 -0.000000021 0.000001432 -0.000002691 37 1 0.000000146 0.000000669 -0.000003798 38 1 -0.000000253 0.000001387 0.000001671 39 1 -0.000000350 0.000002658 0.000000610 40 1 0.000000224 -0.000001475 -0.000000752 41 1 -0.000000404 0.000003195 0.000000515 42 1 0.000000108 -0.000002926 0.000003255 43 1 0.000000488 -0.000003463 -0.000001876 44 1 -0.000000466 0.000001040 0.000005624 45 1 0.000000380 -0.000002328 -0.000001496 46 1 -0.000000189 0.000001871 -0.000000621 47 1 0.000000192 -0.000001059 -0.000001005 48 1 -0.000000358 0.000003183 -0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001525 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 0.000000033 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 28 29 30 31 32 33 34 127 DE= 3.64D-12 DEPred=-3.98D-12 R=-9.15D-01 Trust test=-9.15D-01 RLast= 3.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 0 Eigenvalues --- 0.00043 0.00199 0.00286 0.00306 0.00491 Eigenvalues --- 0.00568 0.01000 0.01229 0.01501 0.01546 Eigenvalues --- 0.01816 0.01924 0.01970 0.02067 0.02097 Eigenvalues --- 0.02121 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02225 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02885 0.03019 0.03966 0.04699 Eigenvalues --- 0.04913 0.04960 0.05546 0.05612 0.05668 Eigenvalues --- 0.05746 0.05894 0.06506 0.06894 0.07172 Eigenvalues --- 0.07538 0.08233 0.09051 0.09419 0.12374 Eigenvalues --- 0.13760 0.14589 0.14989 0.15480 0.15946 Eigenvalues --- 0.15994 0.16000 0.16007 0.16013 0.16041 Eigenvalues --- 0.16067 0.16119 0.16231 0.16880 0.17033 Eigenvalues --- 0.17769 0.18677 0.20691 0.21468 0.21967 Eigenvalues --- 0.22641 0.22815 0.23328 0.23903 0.24127 Eigenvalues --- 0.24269 0.24531 0.24941 0.24991 0.25010 Eigenvalues --- 0.25233 0.25861 0.26229 0.26749 0.27376 Eigenvalues --- 0.28691 0.29408 0.29907 0.30852 0.31501 Eigenvalues --- 0.31985 0.32932 0.33750 0.34455 0.34500 Eigenvalues --- 0.34552 0.34596 0.34798 0.35276 0.35417 Eigenvalues --- 0.35420 0.35451 0.35522 0.35577 0.35603 Eigenvalues --- 0.35716 0.35889 0.36049 0.36174 0.36452 Eigenvalues --- 0.36745 0.41275 0.42044 0.42677 0.42882 Eigenvalues --- 0.43039 0.44013 0.45433 0.45952 0.46235 Eigenvalues --- 0.46474 0.47161 0.47458 0.47680 0.47980 Eigenvalues --- 0.48900 0.49395 0.50216 0.50515 0.52281 Eigenvalues --- 0.53128 0.54366 0.56543 0.57390 0.61297 Eigenvalues --- 0.63457 0.65944 1.26932 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-1.07635267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.33955509D-04 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 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61784 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 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2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-4.487874D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701420 2.561190 2 9 0 -3.564264 -1.136272 1.728157 3 9 0 -6.998736 -1.092911 -1.443907 4 8 0 -0.864810 0.296728 -1.249749 5 7 0 -2.135866 2.031928 0.742656 6 7 0 1.551016 -1.019917 0.226962 7 7 0 -1.833837 2.740129 -0.365735 8 7 0 -3.515647 3.729805 0.759726 9 7 0 8.659645 0.911004 -1.678087 10 6 0 -1.554959 -0.206890 -0.135096 11 6 0 -0.884069 -1.560085 0.255047 12 6 0 -1.434239 0.798756 1.032637 13 6 0 -3.029956 -0.450576 -0.476175 14 6 0 -0.801550 -2.504409 -0.945371 15 6 0 0.479739 -1.381718 0.865178 16 6 0 -3.962326 -0.899058 0.459809 17 6 0 -3.507835 -0.232068 -1.769784 18 6 0 2.650977 -0.965569 1.052783 19 6 0 -5.296982 -1.122451 0.166632 20 6 0 -4.838929 -0.442364 -2.115210 21 6 0 -3.140104 2.632444 1.397409 22 6 0 2.402168 -1.304315 2.359822 23 6 0 -5.712420 -0.884546 -1.134623 24 6 0 3.947829 -0.566672 0.488038 25 6 0 -2.691145 3.746055 -0.312363 26 6 0 5.110768 -0.517948 1.271243 27 6 0 4.033791 -0.223745 -0.869026 28 6 0 6.322877 -0.138969 0.720182 29 6 0 5.241041 0.156752 -1.431909 30 6 0 6.395013 0.201342 -0.638384 31 6 0 7.643405 0.592573 -1.211565 32 1 0 -1.525329 -2.012134 1.017947 33 1 0 -0.377089 1.029828 1.186993 34 1 0 -1.850449 0.392207 1.954305 35 1 0 -0.146623 -2.086746 -1.711476 36 1 0 -1.792540 -2.664978 -1.377566 37 1 0 -0.401308 -3.472355 -0.632984 38 1 0 -1.066611 1.250586 -1.305575 39 1 0 -2.801704 0.105708 -2.519916 40 1 0 -5.984015 -1.469506 0.929116 41 1 0 -5.197471 -0.269618 -3.123638 42 1 0 -3.552778 2.246329 2.319157 43 1 0 3.084785 -1.344093 3.196595 44 1 0 -2.712548 4.514139 -1.073388 45 1 0 5.075974 -0.779128 2.323656 46 1 0 3.135628 -0.260092 -1.474997 47 1 0 7.215961 -0.105159 1.334867 48 1 0 5.296489 0.420216 -2.482809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596249 4.267138 6.292363 0.000000 5 N 5.057352 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122570 4.813813 7 N 5.913858 4.733418 6.521567 2.773212 1.349556 8 N 7.137549 4.961747 6.344012 4.780266 2.187893 9 N 9.346056 12.853707 15.787825 9.553851 11.120230 10 C 3.849587 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390091 3.835012 12 C 3.655271 2.960589 6.377719 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080703 6.375419 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016274 4.302252 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254158 9.968281 4.388144 5.656414 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647157 21 C 5.939240 3.806905 6.069627 4.199997 1.340827 22 C 1.710502 6.002128 10.143472 5.124987 5.859990 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635043 11.128190 5.189110 6.620339 25 C 7.055361 5.363131 6.576573 4.013982 2.087973 26 C 4.698444 8.709034 12.423474 6.536561 7.700323 27 C 4.972832 8.081368 11.081633 4.940864 6.763892 28 C 6.072932 9.988302 13.529917 7.465474 8.732905 29 C 6.289788 9.444116 12.303411 6.110171 7.916045 30 C 6.761423 10.323610 13.480225 7.286145 8.833697 31 C 8.185746 11.715064 14.740663 8.513443 10.075955 32 H 2.767333 2.329976 6.071563 3.302964 4.099143 33 H 3.258817 3.891392 7.434639 2.590950 2.072422 34 H 3.393700 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941128 6.928979 2.531785 5.190696 36 H 4.786434 3.888633 5.438775 3.106238 5.164701 37 H 3.829611 4.586563 7.060127 3.847235 5.932807 38 H 5.193128 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846822 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754382 5.442313 42 H 5.844881 3.433861 6.098016 4.874752 2.130485 43 H 2.445343 6.812441 11.102916 6.169407 6.683901 44 H 7.989802 6.364057 7.067369 4.607798 3.129209 45 H 4.428956 8.668096 12.652731 7.015669 7.900141 46 H 4.904738 7.477730 10.168573 4.045280 6.161168 47 H 6.771442 10.836564 14.517398 8.493564 9.611166 48 H 7.113937 9.933168 12.431469 6.284687 8.260819 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965254 2.252688 0.000000 9 N 7.608566 10.732248 12.732883 0.000000 10 C 3.230971 2.969156 4.488048 10.390796 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587260 2.425707 3.605244 10.452135 1.545800 13 C 4.669459 3.409325 4.386220 11.829846 1.533406 14 C 3.018716 5.376502 7.009928 10.085442 2.550051 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519580 4.296006 4.660026 12.929079 2.574573 17 C 5.495422 3.688846 4.700523 12.221399 2.546873 18 C 1.376535 5.988150 7.756266 6.861725 4.435825 19 C 6.849031 5.215008 5.202816 14.224112 3.864199 20 C 6.830134 4.713757 5.236728 13.573290 3.841973 21 C 6.059397 2.196954 1.323584 12.314874 3.594868 22 C 2.313965 6.459870 7.932414 7.769709 4.804977 23 C 7.391193 5.364035 5.450377 14.493986 4.329291 24 C 2.453224 6.715022 8.616090 5.392294 5.549632 25 C 6.403225 1.322767 1.352568 11.778929 4.116809 26 C 3.743572 7.843615 9.629127 4.830630 6.819564 27 C 2.828295 6.592944 8.676255 4.831228 5.636760 28 C 4.877499 8.717821 10.571922 3.509220 7.924418 29 C 4.213394 7.606869 9.708221 3.509466 6.928172 30 C 5.069971 8.615901 10.612537 2.590977 7.976340 31 C 6.464263 9.754258 11.758089 1.162663 9.295581 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973332 2.730972 4.162088 9.480789 2.159807 34 H 4.067896 3.300848 3.916562 11.132183 2.193589 35 H 2.788842 5.287385 7.161664 9.302579 2.828824 36 H 4.057104 5.499153 6.959192 11.051069 2.764484 37 H 3.250465 6.381106 7.969307 10.119632 3.498866 38 H 3.788908 1.921113 4.050897 9.739309 1.932030 39 H 5.268637 3.537999 4.939620 11.520404 2.709143 40 H 7.581018 6.051582 5.757983 15.063238 4.726869 41 H 7.571759 5.289484 5.822751 13.982244 4.712028 42 H 6.410488 3.226026 2.152651 12.919147 4.004114 43 H 3.358015 7.318737 8.674588 7.741257 5.824142 44 H 7.105960 2.102384 2.149524 11.944665 4.950608 45 H 4.108460 8.207526 9.828139 5.631447 7.095223 46 H 2.446425 5.909939 8.071724 5.650440 4.878501 47 H 5.844300 9.637767 11.410747 3.492092 8.893828 48 H 4.842046 7.791377 9.955961 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813422 4.486561 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449971 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609357 6.111031 5.431393 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526041 24 C 4.938461 5.579215 7.045045 5.325983 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680401 8.326427 6.619283 4.728363 27 C 5.218688 5.878876 7.078298 5.346754 4.120638 28 C 7.360435 7.819834 9.434185 7.689397 5.975593 29 C 6.581058 7.144615 8.348153 6.620529 5.505770 30 C 7.542273 8.027852 9.448881 7.694534 6.305335 31 C 8.916430 9.353213 10.749400 8.998857 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537885 1.091003 2.743819 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145097 5.084898 3.426300 5.607377 6.464666 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086389 2.870333 3.919250 6.387168 5.615868 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979246 45 H 6.356977 6.821974 8.582138 6.943229 4.859594 46 H 4.565195 5.319124 6.248868 4.562766 3.713249 47 H 8.300200 8.702550 10.410475 8.673890 6.872183 48 H 7.043916 7.602918 8.608980 6.935649 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286230 6.826498 4.501796 4.967790 22 C 6.654402 7.289135 1.372955 8.007500 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917186 7.797220 1.469653 9.267078 9.165123 25 C 4.877420 4.314687 7.252675 5.542758 5.040445 26 C 9.117275 9.143844 2.509713 10.483647 10.510483 27 C 8.133864 7.595233 2.481094 9.430991 8.962474 28 C 10.316537 10.141572 3.778457 11.674535 11.520304 29 C 9.454909 8.764027 3.760549 10.735065 10.120852 30 C 10.473365 9.976688 4.270776 11.794203 11.348869 31 C 11.819960 11.195615 5.699072 13.126095 12.557721 32 H 2.736679 3.856217 4.305583 3.967574 4.822945 33 H 4.135617 4.487369 3.628885 5.466149 5.742814 34 H 2.891524 4.123771 4.787393 4.167560 5.117468 35 H 4.548041 3.839398 4.089588 5.566270 4.988460 36 H 3.346998 3.002519 5.342230 4.128566 3.842476 37 H 4.527351 4.630581 4.294442 5.488994 5.574076 38 H 4.015310 2.893670 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676733 4.781623 7.099759 4.361684 5.342927 43 H 7.572968 8.328515 2.219775 8.915370 9.581943 44 H 5.763275 4.862503 7.957085 6.323614 5.493070 45 H 9.229257 9.525613 2.744174 10.600417 10.868406 46 H 7.384627 6.650059 2.668755 8.634091 8.002291 47 H 11.240556 11.164890 4.653918 12.608465 12.543409 48 H 9.804343 8.857200 4.628125 11.028191 10.178697 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039564 8.844992 0.000000 24 C 7.829438 2.537077 9.800739 0.000000 25 C 2.089262 7.654322 5.589873 7.957150 0.000000 26 C 8.832767 3.023225 11.093421 1.402929 9.031023 27 C 8.047317 3.775617 9.772197 1.402359 7.829046 28 C 9.883692 4.406633 12.200187 2.424391 9.869760 29 C 9.185732 4.956929 11.006861 2.425270 8.778158 30 C 10.048541 5.215271 12.166156 2.801318 9.758563 31 C 11.280598 6.619937 13.437480 4.229631 10.842322 32 H 4.931895 4.210329 4.841151 5.685563 6.023752 33 H 3.201078 3.814187 6.125397 4.662860 3.870505 34 H 2.644239 4.596453 5.107484 6.057179 4.134350 35 H 6.395064 4.866621 5.723299 4.890094 6.515649 36 H 6.130178 5.780575 4.312125 6.390243 6.560754 37 H 6.992286 4.638616 5.929275 5.349269 7.579683 38 H 3.676279 5.656419 5.115814 5.627085 3.138940 39 H 4.673793 7.271883 3.372226 7.419978 4.258831 40 H 5.013294 8.508953 2.162165 9.982545 6.291768 41 H 5.752789 9.428331 2.144642 9.837121 5.505503 42 H 1.081205 6.933261 5.137609 8.217365 3.149046 43 H 7.602576 1.080620 9.816387 2.947119 8.460719 44 H 3.135031 8.473586 6.176471 8.521345 1.081467 45 H 8.944311 2.725137 11.329619 2.165027 9.367712 46 H 7.483468 4.041559 8.876585 2.146432 7.166047 47 H 10.711978 5.065680 13.185176 3.407462 10.756206 48 H 9.546002 5.899337 11.167636 3.408631 8.920445 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388964 33 H 5.702568 5.025388 6.817151 6.259736 7.062560 34 H 7.053616 6.555523 8.283023 7.862005 8.645583 35 H 6.244830 4.653639 7.180614 5.842804 7.012836 36 H 7.699453 6.337536 8.754499 7.578679 8.706216 37 H 6.537399 5.502662 7.626086 6.756094 7.725675 38 H 6.922984 5.327131 7.787110 6.403039 7.564515 39 H 8.795968 7.039742 9.685870 8.116164 9.387700 40 H 11.140769 10.253862 12.380371 11.585381 12.589247 41 H 11.208766 9.502714 12.145387 10.583301 11.865242 42 H 9.154037 8.591962 10.284694 9.786117 10.577692 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592886 8.246357 10.320233 9.076064 10.086482 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382875 3.255851 0.000000 34 H 10.009803 2.600640 1.779359 0.000000 35 H 8.253072 3.058782 4.262308 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522289 1.776201 37 H 9.031933 2.474114 4.856187 4.871233 1.774238 38 H 8.735342 4.031689 2.595586 3.460930 3.485530 39 H 10.537985 4.316348 4.524813 4.583189 3.536932 40 H 13.947806 4.492463 6.144168 4.647942 6.436526 41 H 13.011053 5.802905 6.595921 6.117685 5.550426 42 H 11.855608 4.892669 3.584226 2.543385 6.828136 43 H 6.630503 5.142562 4.653878 5.377226 5.923065 44 H 11.074454 6.955244 4.764883 5.186566 7.110754 45 H 4.579416 6.841227 5.856640 7.034472 6.728126 46 H 4.595268 5.568567 4.592305 6.086590 3.763743 47 H 2.674670 8.952494 7.678833 9.101147 8.210635 48 H 2.674656 8.044179 6.784435 8.412342 6.042125 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982938 4.816760 0.000000 39 H 3.162289 4.703716 2.407472 0.000000 40 H 4.931369 6.133366 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394149 7.165909 4.506796 5.344437 4.653016 43 H 6.815863 5.598930 6.651014 8.332538 9.348815 44 H 7.244216 8.325856 3.662486 4.640546 7.107498 45 H 8.026952 6.782021 7.417709 9.289830 11.168918 46 H 5.484506 4.851550 4.468743 6.039667 9.508435 47 H 9.750028 8.557642 8.798351 10.735802 13.276500 48 H 7.809885 7.144148 6.524143 8.104383 11.935747 41 42 43 44 45 41 H 0.000000 42 H 6.217638 0.000000 43 H 10.473567 7.597255 0.000000 44 H 5.767383 4.166331 9.282280 0.000000 45 H 11.639428 9.143784 2.246340 10.010977 0.000000 46 H 8.494625 8.087802 4.795980 7.560142 4.296988 47 H 13.190853 11.066349 4.697617 11.212176 2.451832 48 H 10.536115 10.232453 6.345081 9.104469 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974890351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3185 2875. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000452 -0.000002869 -0.000001966 2 9 0.000000323 -0.000002230 -0.000000720 3 9 -0.000000140 0.000001157 -0.000000205 4 8 -0.000000177 0.000001331 0.000000582 5 7 -0.000000255 -0.000001065 0.000002997 6 7 -0.000000088 -0.000000229 -0.000001294 7 7 -0.000000003 0.000000293 0.000003289 8 7 -0.000000044 -0.000001397 0.000004908 9 7 -0.000000359 0.000002430 -0.000000003 10 6 -0.000000053 0.000000024 0.000000050 11 6 0.000000197 -0.000000412 -0.000001472 12 6 0.000000149 -0.000001400 0.000001172 13 6 -0.000000065 0.000000306 0.000000084 14 6 0.000000034 0.000001032 -0.000002634 15 6 0.000000192 -0.000000967 -0.000001575 16 6 0.000000137 -0.000000771 -0.000000486 17 6 -0.000000186 0.000001772 0.000000364 18 6 0.000000238 -0.000001043 -0.000001404 19 6 0.000000147 -0.000000573 -0.000000418 20 6 -0.000000235 0.000002095 0.000000208 21 6 -0.000000085 -0.000001632 0.000003472 22 6 0.000000359 -0.000002566 -0.000001572 23 6 -0.000000156 0.000000861 -0.000000061 24 6 0.000000087 -0.000000272 -0.000001204 25 6 -0.000000488 0.000000346 0.000004820 26 6 0.000000261 -0.000001133 -0.000001087 27 6 -0.000000052 0.000001256 -0.000000725 28 6 0.000000180 -0.000000395 -0.000000905 29 6 -0.000000270 0.000001931 -0.000000431 30 6 -0.000000255 0.000001089 -0.000000521 31 6 -0.000000031 0.000001934 -0.000000322 32 1 0.000000289 -0.000001262 -0.000002007 33 1 0.000000099 -0.000001385 0.000001335 34 1 0.000000237 -0.000002344 0.000000778 35 1 -0.000000109 0.000001902 -0.000002252 36 1 -0.000000001 0.000001428 -0.000002691 37 1 0.000000135 0.000000680 -0.000003806 38 1 -0.000000277 0.000001414 0.000001692 39 1 -0.000000362 0.000002687 0.000000602 40 1 0.000000218 -0.000001485 -0.000000769 41 1 -0.000000422 0.000003204 0.000000485 42 1 0.000000226 -0.000002893 0.000003036 43 1 0.000000555 -0.000003463 -0.000001809 44 1 -0.000000416 0.000000994 0.000005626 45 1 0.000000343 -0.000002316 -0.000001450 46 1 -0.000000170 0.000001853 -0.000000618 47 1 0.000000197 -0.000001048 -0.000000979 48 1 -0.000000354 0.000003132 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000052 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 29 30 31 32 33 34 128 DE= 2.68D-11 DEPred=-4.49D-12 R=-5.98D+00 Trust test=-5.98D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 0 Eigenvalues --- 0.00041 0.00198 0.00286 0.00304 0.00491 Eigenvalues --- 0.00562 0.00997 0.01237 0.01499 0.01552 Eigenvalues --- 0.01815 0.01937 0.01972 0.02067 0.02097 Eigenvalues --- 0.02121 0.02141 0.02163 0.02174 0.02190 Eigenvalues --- 0.02207 0.02215 0.02227 0.02240 0.02255 Eigenvalues --- 0.02269 0.02277 0.02294 0.02387 0.02470 Eigenvalues --- 0.02521 0.02890 0.03028 0.03955 0.04665 Eigenvalues --- 0.04898 0.04962 0.05549 0.05613 0.05666 Eigenvalues --- 0.05762 0.05896 0.06460 0.06900 0.07203 Eigenvalues --- 0.07557 0.08242 0.09029 0.09413 0.12386 Eigenvalues --- 0.13751 0.14685 0.14976 0.15459 0.15947 Eigenvalues --- 0.15994 0.16001 0.16006 0.16013 0.16042 Eigenvalues --- 0.16061 0.16119 0.16232 0.16885 0.17019 Eigenvalues --- 0.17756 0.18754 0.20797 0.21468 0.21973 Eigenvalues --- 0.22645 0.22862 0.23327 0.23876 0.24160 Eigenvalues --- 0.24274 0.24530 0.24942 0.24994 0.25012 Eigenvalues --- 0.25242 0.25858 0.26286 0.26754 0.27398 Eigenvalues --- 0.28727 0.29410 0.30087 0.30830 0.31478 Eigenvalues --- 0.31984 0.32985 0.33767 0.34455 0.34500 Eigenvalues --- 0.34552 0.34611 0.34805 0.35280 0.35418 Eigenvalues --- 0.35420 0.35449 0.35521 0.35581 0.35603 Eigenvalues --- 0.35715 0.35906 0.36040 0.36181 0.36457 Eigenvalues --- 0.36790 0.41289 0.42033 0.42651 0.42917 Eigenvalues --- 0.43057 0.44061 0.45446 0.45958 0.46281 Eigenvalues --- 0.46444 0.47164 0.47446 0.47673 0.47965 Eigenvalues --- 0.48862 0.49380 0.50089 0.50554 0.52502 Eigenvalues --- 0.53151 0.54405 0.56598 0.57371 0.61334 Eigenvalues --- 0.63485 0.66022 1.26943 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-5.08015022D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.11721 0.88279 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 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D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 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 0.000024 0.000004 NO Predicted change in Energy=-2.028406D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701407 2.561188 2 9 0 -3.564265 -1.136285 1.728151 3 9 0 -6.998733 -1.092914 -1.443918 4 8 0 -0.864811 0.296741 -1.249743 5 7 0 -2.135876 2.031926 0.742669 6 7 0 1.551018 -1.019915 0.226958 7 7 0 -1.833847 2.740135 -0.365716 8 7 0 -3.515663 3.729798 0.759746 9 7 0 8.659658 0.910971 -1.678095 10 6 0 -1.554960 -0.206885 -0.135094 11 6 0 -0.884067 -1.560080 0.255043 12 6 0 -1.434246 0.798755 1.032645 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801546 -2.504398 -0.945380 15 6 0 0.479740 -1.381712 0.865175 16 6 0 -3.962326 -0.899063 0.459803 17 6 0 -3.507834 -0.232059 -1.769785 18 6 0 2.650979 -0.965562 1.052780 19 6 0 -5.296981 -1.122459 0.166624 20 6 0 -4.838927 -0.442356 -2.115213 21 6 0 -3.140118 2.632435 1.397423 22 6 0 2.402168 -1.304302 2.359820 23 6 0 -5.712418 -0.884547 -1.134631 24 6 0 3.947832 -0.566671 0.488034 25 6 0 -2.691159 3.746058 -0.312341 26 6 0 5.110763 -0.517911 1.271249 27 6 0 4.033805 -0.223787 -0.869040 28 6 0 6.322874 -0.138940 0.720187 29 6 0 5.241057 0.156701 -1.431924 30 6 0 6.395021 0.201326 -0.638389 31 6 0 7.643416 0.592548 -1.211571 32 1 0 -1.525325 -2.012134 1.017941 33 1 0 -0.377097 1.029830 1.187004 34 1 0 -1.850456 0.392200 1.954310 35 1 0 -0.146620 -2.086730 -1.711483 36 1 0 -1.792535 -2.664968 -1.377574 37 1 0 -0.401301 -3.472344 -0.632997 38 1 0 -1.066614 1.250599 -1.305563 39 1 0 -2.801703 0.105724 -2.519913 40 1 0 -5.984014 -1.469521 0.929104 41 1 0 -5.197468 -0.269605 -3.123641 42 1 0 -3.552793 2.246313 2.319169 43 1 0 3.084785 -1.344080 3.196594 44 1 0 -2.712563 4.514147 -1.073361 45 1 0 5.075961 -0.779054 2.323671 46 1 0 3.135648 -0.260161 -1.475018 47 1 0 7.215952 -0.105102 1.334880 48 1 0 5.296513 0.420131 -2.482832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057341 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711796 3.122572 4.813821 7 N 5.913847 4.733419 6.521566 2.773213 1.349556 8 N 7.137537 4.961747 6.344010 4.780266 2.187893 9 N 9.346055 12.853717 15.787830 9.553861 11.120260 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655261 2.960589 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080700 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656419 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939230 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124982 5.859986 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128192 5.189113 6.620351 25 C 7.055349 5.363132 6.576572 4.013982 2.087973 26 C 4.698443 8.709033 12.423472 6.536555 7.700314 27 C 4.972832 8.081381 11.081640 4.940883 6.763934 28 C 6.072931 9.988304 13.529916 7.465472 8.732905 29 C 6.289789 9.444129 12.303419 6.110190 7.916088 30 C 6.761423 10.323618 13.480229 7.286153 8.833721 31 C 8.185746 11.715073 14.740667 8.513453 10.075982 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258805 3.891393 7.434639 2.590949 2.072422 34 H 3.393691 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941126 6.928976 2.531786 5.190697 36 H 4.786438 3.888628 5.438772 3.106241 5.164700 37 H 3.829619 4.586560 7.060127 3.847235 5.932807 38 H 5.193119 4.597705 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844871 3.433861 6.098013 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169401 6.683896 44 H 7.989791 6.364058 7.067368 4.607798 3.129209 45 H 4.428955 8.668089 12.652725 7.015654 7.900112 46 H 4.904739 7.477748 10.168585 4.045314 6.161231 47 H 6.771441 10.836562 14.517395 8.493556 9.611155 48 H 7.113938 9.933186 12.431480 6.284715 8.260880 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965264 2.252688 0.000000 9 N 7.608567 10.732279 12.732921 0.000000 10 C 3.230975 2.969157 4.488047 10.390807 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587268 2.425707 3.605244 10.452157 1.545800 13 C 4.669461 3.409325 4.386219 11.829855 1.533406 14 C 3.018712 5.376503 7.009928 10.085434 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929088 2.574573 17 C 5.495424 3.688845 4.700521 12.221406 2.546873 18 C 1.376535 5.988154 7.756272 6.861725 4.435826 19 C 6.849033 5.215009 5.202815 14.224120 3.864199 20 C 6.830135 4.713756 5.236725 13.573296 3.841973 21 C 6.059406 2.196954 1.323584 12.314908 3.594867 22 C 2.313965 6.459865 7.932410 7.769708 4.804975 23 C 7.391194 5.364034 5.450374 14.493992 4.329291 24 C 2.453224 6.715034 8.616104 5.392294 5.549636 25 C 6.403234 1.322767 1.352568 11.778966 4.116809 26 C 3.743573 7.843605 9.629117 4.830630 6.819561 27 C 2.828296 6.592989 8.676304 4.831228 5.636777 28 C 4.877500 8.717819 10.571922 3.509220 7.924418 29 C 4.213395 7.606917 9.708274 3.509466 6.928189 30 C 5.069972 8.615926 10.612566 2.590977 7.976349 31 C 6.464264 9.754287 11.758124 1.162663 9.295591 32 H 3.327769 4.959209 6.082590 10.933756 2.142264 33 H 2.973343 2.730971 4.162088 9.480814 2.159808 34 H 4.067904 3.300848 3.916562 11.132204 2.193589 35 H 2.788839 5.287386 7.161664 9.302572 2.828823 36 H 4.057101 5.499155 6.959191 11.051063 2.764484 37 H 3.250459 6.381107 7.969306 10.119617 3.498866 38 H 3.788912 1.921113 4.050898 9.739327 1.932030 39 H 5.268638 3.537998 4.939617 11.520411 2.709143 40 H 7.581020 6.051583 5.757982 15.063245 4.726869 41 H 7.571759 5.289483 5.822747 13.982249 4.712028 42 H 6.410498 3.226026 2.152651 12.919180 4.004113 43 H 3.358015 7.318730 8.674583 7.741256 5.824139 44 H 7.105968 2.102384 2.149524 11.944705 4.950608 45 H 4.108460 8.207493 9.828104 5.631447 7.095211 46 H 2.446426 5.910009 8.071796 5.650440 4.878528 47 H 5.844301 9.637753 11.410732 3.492092 8.893823 48 H 4.842047 7.791446 9.956036 3.492745 7.269642 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449975 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111031 5.431394 22 C 3.910863 4.571905 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938462 5.579225 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680396 8.326424 6.619288 4.728364 27 C 5.218688 5.878909 7.078311 5.346740 4.120639 28 C 7.360435 7.819835 9.434184 7.689400 5.975594 29 C 6.581059 7.144648 8.348166 6.620515 5.505771 30 C 7.542274 8.027870 9.448887 7.694528 6.305336 31 C 8.916430 9.353233 10.749408 8.998850 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607374 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615870 43 H 4.944812 5.449409 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979246 45 H 6.356978 6.821952 8.582129 6.943241 4.859594 46 H 4.565196 5.319174 6.248889 4.562742 3.713250 47 H 8.300200 8.702542 10.410471 8.673896 6.872183 48 H 7.043917 7.602963 8.608999 6.935629 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826504 4.501794 4.967787 22 C 6.654402 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797222 1.469654 9.267081 9.165124 25 C 4.877420 4.314685 7.252679 5.542758 5.040443 26 C 9.117274 9.143840 2.509713 10.483645 10.510479 27 C 8.133876 7.595243 2.481094 9.431001 8.962482 28 C 10.316537 10.141571 3.778457 11.674536 11.520302 29 C 9.454921 8.764039 3.760549 10.735075 10.120861 30 C 10.473372 9.976694 4.270777 11.794209 11.348873 31 C 11.819968 11.195622 5.699072 13.126101 12.557726 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628891 5.466149 5.742813 34 H 2.891524 4.123771 4.787399 4.167559 5.117467 35 H 4.548038 3.839396 4.089587 5.566266 4.988458 36 H 3.346994 3.002520 5.342229 4.128562 3.842475 37 H 4.527349 4.630581 4.294439 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781620 7.099765 4.361682 5.342923 43 H 7.572968 8.328513 2.219775 8.915371 9.581942 44 H 5.763275 4.862502 7.957088 6.323614 5.493069 45 H 9.229249 9.525603 2.744174 10.600411 10.868398 46 H 7.384644 6.650077 2.668756 8.634105 8.002305 47 H 11.240554 11.164885 4.653918 12.608463 12.543405 48 H 9.804360 8.857218 4.628125 11.028205 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829451 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589872 7.957163 0.000000 26 C 8.832759 3.023225 11.093419 1.402929 9.031012 27 C 8.047361 3.775618 9.772206 1.402359 7.829094 28 C 9.883693 4.406632 12.200186 2.424391 9.869758 29 C 9.185780 4.956929 11.006870 2.425270 8.778211 30 C 10.048567 5.215271 12.166160 2.801318 9.758591 31 C 11.280629 6.619936 13.437486 4.229632 10.842356 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814182 6.125397 4.662873 3.870505 34 H 2.644239 4.596452 5.107484 6.057190 4.134350 35 H 6.395064 4.866623 5.723296 4.890092 6.515650 36 H 6.130177 5.780576 4.312123 6.390240 6.560754 37 H 6.992285 4.638620 5.929275 5.349262 7.579683 38 H 3.676279 5.656413 5.115815 5.627090 3.138941 39 H 4.673791 7.271881 3.372226 7.419979 4.258829 40 H 5.013293 8.508954 2.162165 9.982548 6.291768 41 H 5.752786 9.428330 2.144642 9.837122 5.505501 42 H 1.081205 6.933259 5.137606 8.217379 3.149046 43 H 7.602572 1.080620 9.816387 2.947119 8.460713 44 H 3.135031 8.473579 6.176470 8.521357 1.081467 45 H 8.944280 2.725135 11.329612 2.165027 9.367676 46 H 7.483533 4.041561 8.876598 2.146432 7.166121 47 H 10.711966 5.065679 13.185173 3.407462 10.756190 48 H 9.546068 5.899337 11.167649 3.408630 8.920523 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702561 5.025427 6.817152 6.259775 7.062581 34 H 7.053612 6.555552 8.283025 7.862035 8.645601 35 H 6.244835 4.653624 7.180617 5.842790 7.012831 36 H 7.699458 6.337524 8.754501 7.578666 8.706211 37 H 6.537406 5.502636 7.626088 6.756068 7.725663 38 H 6.922975 5.327161 7.787107 6.403069 7.564529 39 H 8.795963 7.039753 9.685867 8.116176 9.387705 40 H 11.140768 10.253871 12.380372 11.585390 12.589253 41 H 11.208762 9.502722 12.145385 10.583310 11.865246 42 H 9.154031 8.592004 10.284697 9.786162 10.577718 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592874 8.246407 10.320230 9.076120 10.086511 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382899 3.255850 0.000000 34 H 10.009822 2.600638 1.779359 0.000000 35 H 8.253066 3.058782 4.262311 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522288 1.776201 37 H 9.031919 2.474114 4.856188 4.871233 1.774238 38 H 8.735359 4.031689 2.595586 3.460929 3.485531 39 H 10.537991 4.316350 4.524812 4.583189 3.536931 40 H 13.947812 4.492464 6.144168 4.647942 6.436522 41 H 13.011057 5.802908 6.595921 6.117685 5.550423 42 H 11.855638 4.892667 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653872 5.377224 5.923067 44 H 11.074490 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856613 7.034452 6.728138 46 H 4.595268 5.568566 4.592365 6.086633 3.763715 47 H 2.674670 8.952494 7.678824 9.101141 8.210642 48 H 2.674656 8.044178 6.784487 8.412382 6.042104 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703718 2.407471 0.000000 40 H 4.931364 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394146 7.165907 4.506796 5.344434 4.653014 43 H 6.815865 5.598934 6.651007 8.332535 9.348816 44 H 7.244217 8.325856 3.662486 4.640544 7.107499 45 H 8.026963 6.782042 7.417686 9.289819 11.168913 46 H 5.484485 4.851508 4.468794 6.039687 9.508449 47 H 9.750034 8.557652 8.798340 10.735795 13.276498 48 H 7.809867 7.144111 6.524188 8.104402 11.935760 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473566 7.597252 0.000000 44 H 5.767381 4.166331 9.282272 0.000000 45 H 11.639420 9.143756 2.246337 10.010939 0.000000 46 H 8.494637 8.087862 4.795981 7.560219 4.296988 47 H 13.190848 11.066339 4.697615 11.212158 2.451832 48 H 10.536128 10.232515 6.345081 9.104552 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971310525 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2457 947. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2401 901. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000002905 -0.000001897 2 9 0.000000322 -0.000002230 -0.000000720 3 9 -0.000000109 0.000001163 -0.000000186 4 8 -0.000000196 0.000001362 0.000000562 5 7 0.000000048 -0.000001004 0.000002553 6 7 0.000000137 -0.000000167 -0.000001291 7 7 -0.000000284 0.000000299 0.000003536 8 7 -0.000000182 -0.000001052 0.000004775 9 7 -0.000000290 0.000002473 -0.000000031 10 6 0.000000002 0.000000089 0.000000052 11 6 0.000000153 -0.000000409 -0.000001537 12 6 0.000000052 -0.000001273 0.000001223 13 6 0.000000002 0.000000310 0.000000043 14 6 0.000000033 0.000001007 -0.000002643 15 6 0.000000156 -0.000000979 -0.000001525 16 6 0.000000104 -0.000000818 -0.000000340 17 6 -0.000000279 0.000001767 0.000000250 18 6 0.000000221 -0.000001061 -0.000001347 19 6 0.000000088 -0.000000564 -0.000000459 20 6 -0.000000251 0.000002072 0.000000270 21 6 -0.000000027 -0.000001845 0.000003629 22 6 0.000000403 -0.000002524 -0.000001744 23 6 -0.000000109 0.000000897 -0.000000147 24 6 0.000000106 -0.000000316 -0.000001043 25 6 -0.000000230 0.000000079 0.000004760 26 6 0.000000178 -0.000001145 -0.000001194 27 6 -0.000000125 0.000001233 -0.000000635 28 6 0.000000108 -0.000000453 -0.000000820 29 6 -0.000000284 0.000001981 -0.000000514 30 6 -0.000000144 0.000001111 -0.000000473 31 6 -0.000000119 0.000001893 -0.000000295 32 1 0.000000259 -0.000001277 -0.000001979 33 1 0.000000095 -0.000001409 0.000001334 34 1 0.000000232 -0.000002381 0.000000813 35 1 -0.000000095 0.000001920 -0.000002257 36 1 -0.000000019 0.000001433 -0.000002690 37 1 0.000000138 0.000000676 -0.000003793 38 1 -0.000000271 0.000001382 0.000001696 39 1 -0.000000350 0.000002672 0.000000613 40 1 0.000000218 -0.000001478 -0.000000755 41 1 -0.000000403 0.000003195 0.000000509 42 1 0.000000153 -0.000002921 0.000003180 43 1 0.000000504 -0.000003467 -0.000001849 44 1 -0.000000450 0.000001015 0.000005635 45 1 0.000000366 -0.000002338 -0.000001499 46 1 -0.000000173 0.000001885 -0.000000632 47 1 0.000000200 -0.000001070 -0.000001001 48 1 -0.000000359 0.000003175 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001525 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 0.000000022 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 30 31 32 33 34 129 DE= -4.23D-11 DEPred=-2.03D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 6.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 0 Eigenvalues --- 0.00048 0.00191 0.00287 0.00301 0.00497 Eigenvalues --- 0.00566 0.00999 0.01234 0.01503 0.01544 Eigenvalues --- 0.01816 0.01933 0.01971 0.02067 0.02097 Eigenvalues --- 0.02118 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02208 0.02215 0.02225 0.02240 0.02255 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02892 0.03035 0.03964 0.04723 Eigenvalues --- 0.04916 0.04957 0.05544 0.05612 0.05666 Eigenvalues --- 0.05786 0.05902 0.06504 0.06902 0.07202 Eigenvalues --- 0.07536 0.08237 0.09013 0.09422 0.12367 Eigenvalues --- 0.13760 0.14724 0.14925 0.15478 0.15945 Eigenvalues --- 0.15994 0.16000 0.16007 0.16013 0.16040 Eigenvalues --- 0.16065 0.16117 0.16230 0.16884 0.17027 Eigenvalues --- 0.17774 0.18844 0.20871 0.21345 0.21963 Eigenvalues --- 0.22619 0.22854 0.23322 0.23866 0.24194 Eigenvalues --- 0.24301 0.24530 0.24937 0.24988 0.25012 Eigenvalues --- 0.25233 0.25861 0.26227 0.26745 0.27392 Eigenvalues --- 0.28697 0.29390 0.29754 0.30782 0.31465 Eigenvalues --- 0.31979 0.32968 0.33763 0.34455 0.34499 Eigenvalues --- 0.34552 0.34610 0.34812 0.35284 0.35418 Eigenvalues --- 0.35420 0.35444 0.35520 0.35585 0.35602 Eigenvalues --- 0.35730 0.35875 0.36054 0.36170 0.36469 Eigenvalues --- 0.36733 0.41277 0.42047 0.42673 0.42891 Eigenvalues --- 0.43044 0.43977 0.45485 0.45946 0.46237 Eigenvalues --- 0.46466 0.47161 0.47433 0.47683 0.47979 Eigenvalues --- 0.48894 0.49354 0.50209 0.50580 0.52267 Eigenvalues --- 0.53128 0.54421 0.56568 0.57410 0.61302 Eigenvalues --- 0.63484 0.65937 1.26976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-7.11678699D-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: 0.69102 0.30898 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 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0.00000 -0.73050 D7 1.39076 0.00000 -0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 0.00000 0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00001 -0.00000 2.11189 D14 -2.08498 -0.00000 0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 0.00000 0.00000 -0.00000 -0.00000 -0.02558 D16 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 -0.00000 0.00000 0.00000 -3.10569 D19 0.04329 0.00000 -0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00515 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00000 -0.00000 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00000 -0.00000 1.24452 D32 -2.99043 0.00000 0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00000 -0.00000 -2.99451 D34 -0.82601 -0.00000 0.00000 -0.00000 -0.00000 -0.82601 D35 1.22223 0.00000 0.00000 -0.00000 -0.00000 1.22223 D36 1.17263 0.00000 0.00000 -0.00000 -0.00000 1.17262 D37 -2.94206 -0.00000 0.00000 -0.00000 -0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 -0.00000 -0.00000 -0.89382 D39 1.16669 -0.00000 -0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 -0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11892 0.00000 0.00001 0.00001 0.00001 -3.11891 D90 0.02292 0.00000 0.00001 0.00000 0.00001 0.02293 D91 0.02152 0.00000 0.00001 0.00001 0.00002 0.02153 D92 -3.11983 0.00000 0.00001 0.00000 0.00001 -3.11981 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 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0.00000 -3.14143 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000052 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.796063D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701387 2.561196 2 9 0 -3.564268 -1.136291 1.728148 3 9 0 -6.998727 -1.092923 -1.443931 4 8 0 -0.864809 0.296748 -1.249735 5 7 0 -2.135885 2.031928 0.742674 6 7 0 1.551020 -1.019912 0.226960 7 7 0 -1.833851 2.740140 -0.365708 8 7 0 -3.515679 3.729794 0.759744 9 7 0 8.659662 0.910950 -1.678106 10 6 0 -1.554961 -0.206881 -0.135089 11 6 0 -0.884065 -1.560075 0.255049 12 6 0 -1.434253 0.798758 1.032651 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801543 -2.504394 -0.945373 15 6 0 0.479742 -1.381704 0.865180 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507830 -0.232056 -1.769785 18 6 0 2.650981 -0.965555 1.052782 19 6 0 -5.296980 -1.122467 0.166616 20 6 0 -4.838921 -0.442357 -2.115218 21 6 0 -3.140134 2.632431 1.397422 22 6 0 2.402170 -1.304285 2.359825 23 6 0 -5.712414 -0.884553 -1.134639 24 6 0 3.947835 -0.566670 0.488033 25 6 0 -2.691167 3.746059 -0.312337 26 6 0 5.110769 -0.517923 1.271244 27 6 0 4.033804 -0.223779 -0.869039 28 6 0 6.322881 -0.138958 0.720179 29 6 0 5.241057 0.156704 -1.431926 30 6 0 6.395025 0.201316 -0.638395 31 6 0 7.643420 0.592532 -1.211581 32 1 0 -1.525323 -2.012129 1.017947 33 1 0 -0.377105 1.029836 1.187014 34 1 0 -1.850465 0.392201 1.954314 35 1 0 -0.146618 -2.086726 -1.711477 36 1 0 -1.792532 -2.664966 -1.377567 37 1 0 -0.401295 -3.472339 -0.632990 38 1 0 -1.066613 1.250606 -1.305555 39 1 0 -2.801698 0.105731 -2.519911 40 1 0 -5.984014 -1.469533 0.929093 41 1 0 -5.197460 -0.269604 -3.123646 42 1 0 -3.552814 2.246306 2.319163 43 1 0 3.084787 -1.344057 3.196599 44 1 0 -2.712568 4.514149 -1.073355 45 1 0 5.075970 -0.779073 2.323664 46 1 0 3.135645 -0.260144 -1.475015 47 1 0 7.215962 -0.105130 1.334869 48 1 0 5.296511 0.420138 -2.482833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596236 4.267137 6.292363 0.000000 5 N 5.057335 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332286 8.711795 3.122572 4.813829 7 N 5.913838 4.733423 6.521570 2.773213 1.349556 8 N 7.137532 4.961749 6.344005 4.780264 2.187893 9 N 9.346056 12.853724 15.787827 9.553863 11.120279 10 C 3.849579 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655255 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906503 14 C 3.917919 4.080694 6.375414 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254165 9.968282 4.388140 5.656426 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939226 3.806906 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124976 5.859986 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635053 11.128191 5.189111 6.620362 25 C 7.055341 5.363136 6.576573 4.013981 2.087973 26 C 4.698443 8.709042 12.423474 6.536556 7.700333 27 C 4.972832 8.081383 11.081636 4.940880 6.763941 28 C 6.072931 9.988312 13.529917 7.465474 8.732924 29 C 6.289789 9.444133 12.303415 6.110189 7.916099 30 C 6.761423 10.323624 13.480227 7.286154 8.833737 31 C 8.185746 11.715080 14.740665 8.513455 10.076000 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258795 3.891393 7.434638 2.590950 2.072422 34 H 3.393688 2.307501 6.344939 3.353590 2.058698 35 H 4.382839 4.941120 6.928970 2.531788 5.190698 36 H 4.786441 3.888619 5.438767 3.106245 5.164700 37 H 3.829625 4.586554 7.060124 3.847237 5.932807 38 H 5.193110 4.597706 6.379752 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324085 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844870 3.433860 6.098002 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169395 6.683893 44 H 7.989781 6.364063 7.067372 4.607798 3.129209 45 H 4.428954 8.668099 12.652730 7.015656 7.900133 46 H 4.904739 7.477748 10.168578 4.045308 6.161231 47 H 6.771441 10.836573 14.517397 8.493559 9.611178 48 H 7.113938 9.933188 12.431474 6.284713 8.260887 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965272 2.252688 0.000000 9 N 7.608567 10.732294 12.732947 0.000000 10 C 3.230977 2.969158 4.488046 10.390812 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587277 2.425707 3.605244 10.452173 1.545800 13 C 4.669462 3.409328 4.386216 11.829857 1.533406 14 C 3.018709 5.376505 7.009926 10.085428 2.550052 15 C 1.298405 4.884403 6.488599 8.867675 2.553578 16 C 5.519584 4.296011 4.660024 12.929091 2.574573 17 C 5.495423 3.688846 4.700515 12.221405 2.546873 18 C 1.376535 5.988156 7.756279 6.861725 4.435828 19 C 6.849033 5.215013 5.202814 14.224122 3.864199 20 C 6.830133 4.713759 5.236719 13.573292 3.841973 21 C 6.059416 2.196954 1.323584 12.314933 3.594865 22 C 2.313965 6.459859 7.932411 7.769708 4.804974 23 C 7.391194 5.364038 5.450370 14.493990 4.329291 24 C 2.453224 6.715040 8.616117 5.392294 5.549639 25 C 6.403239 1.322767 1.352568 11.778986 4.116809 26 C 3.743573 7.843618 9.629140 4.830630 6.819566 27 C 2.828296 6.592991 8.676311 4.831228 5.636778 28 C 4.877500 8.717834 10.571947 3.509220 7.924423 29 C 4.213395 7.606923 9.708286 3.509466 6.928191 30 C 5.069972 8.615937 10.612587 2.590977 7.976353 31 C 6.464264 9.754301 11.758147 1.162663 9.295596 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973354 2.730970 4.162089 9.480834 2.159808 34 H 4.067914 3.300848 3.916562 11.132222 2.193589 35 H 2.788835 5.287389 7.161662 9.302566 2.828823 36 H 4.057099 5.499158 6.959188 11.051057 2.764484 37 H 3.250453 6.381109 7.969304 10.119607 3.498866 38 H 3.788912 1.921114 4.050896 9.739333 1.932030 39 H 5.268636 3.537998 4.939609 11.520408 2.709143 40 H 7.581022 6.051588 5.757982 15.063248 4.726869 41 H 7.571757 5.289484 5.822739 13.982243 4.712028 42 H 6.410508 3.226026 2.152651 12.919207 4.004110 43 H 3.358015 7.318722 8.674582 7.741256 5.824137 44 H 7.105972 2.102384 2.149524 11.944722 4.950609 45 H 4.108460 8.207509 9.828131 5.631447 7.095217 46 H 2.446426 5.910005 8.071795 5.650440 4.878526 47 H 5.844301 9.637771 11.410763 3.492092 8.893830 48 H 4.842047 7.791449 9.956044 3.492745 7.269643 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938461 5.579236 7.045050 5.325976 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680411 8.326428 6.619282 4.728363 27 C 5.218688 5.878917 7.078310 5.346738 4.120639 28 C 7.360435 7.819852 9.434188 7.689393 5.975594 29 C 6.581059 7.144658 8.348166 6.620512 5.505771 30 C 7.542274 8.027884 9.448889 7.694523 6.305336 31 C 8.916430 9.353248 10.749410 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387162 5.615873 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821969 8.582134 6.943233 4.859594 46 H 4.565196 5.319176 6.248885 4.562743 3.713251 47 H 8.300200 8.702561 10.410476 8.673889 6.872183 48 H 7.043917 7.602970 8.608997 6.935627 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826514 4.501791 4.967780 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797221 1.469654 9.267083 9.165122 25 C 4.877422 4.314683 7.252683 5.542761 5.040442 26 C 9.117279 9.143841 2.509713 10.483650 10.510480 27 C 8.133876 7.595239 2.481094 9.430999 8.962477 28 C 10.316543 10.141571 3.778457 11.674540 11.520302 29 C 9.454922 8.764035 3.760549 10.735074 10.120856 30 C 10.473376 9.976692 4.270777 11.794211 11.348871 31 C 11.819972 11.195620 5.699072 13.126103 12.557723 32 H 2.736681 3.856222 4.305583 3.967576 4.822951 33 H 4.135617 4.487368 3.628899 5.466149 5.742813 34 H 2.891524 4.123769 4.787409 4.167559 5.117466 35 H 4.548033 3.839394 4.089585 5.566260 4.988454 36 H 3.346987 3.002521 5.342228 4.128554 3.842475 37 H 4.527345 4.630582 4.294436 5.488988 5.574076 38 H 4.015311 2.893671 4.928856 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781611 7.099778 4.361674 5.342913 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862502 7.957090 6.323619 5.493069 45 H 9.229257 9.525606 2.744174 10.600418 10.868400 46 H 7.384641 6.650071 2.668756 8.634102 8.002298 47 H 11.240561 11.164887 4.653918 12.608469 12.543406 48 H 9.804359 8.857212 4.628125 11.028202 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829466 2.537077 9.800741 0.000000 25 C 2.089262 7.654313 5.589873 7.957171 0.000000 26 C 8.832783 3.023225 11.093421 1.402930 9.031029 27 C 8.047371 3.775618 9.772202 1.402359 7.829098 28 C 9.883720 4.406632 12.200188 2.424391 9.869778 29 C 9.185793 4.956929 11.006867 2.425270 8.778219 30 C 10.048588 5.215271 12.166159 2.801318 9.758607 31 C 11.280653 6.619936 13.437485 4.229632 10.842374 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201080 3.814181 6.125396 4.662887 3.870505 34 H 2.644239 4.596456 5.107483 6.057203 4.134350 35 H 6.395063 4.866624 5.723290 4.890088 6.515650 36 H 6.130172 5.780577 4.312118 6.390237 6.560755 37 H 6.992283 4.638622 5.929272 5.349256 7.579683 38 H 3.676277 5.656406 5.115816 5.627090 3.138940 39 H 4.673783 7.271878 3.372226 7.419977 4.258825 40 H 5.013291 8.508959 2.162165 9.982551 6.291771 41 H 5.752777 9.428329 2.144642 9.837119 5.505498 42 H 1.081205 6.933266 5.137596 8.217397 3.149046 43 H 7.602574 1.080620 9.816389 2.947119 8.460706 44 H 3.135031 8.473574 6.176473 8.521363 1.081467 45 H 8.944308 2.725135 11.329616 2.165027 9.367696 46 H 7.483534 4.041561 8.876592 2.146432 7.166116 47 H 10.711997 5.065679 13.185176 3.407463 10.756214 48 H 9.546077 5.899337 11.167644 3.408631 8.920527 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702580 5.025438 6.817171 6.259788 7.062599 34 H 7.053630 6.555562 8.283044 7.862046 8.645617 35 H 6.244829 4.653622 7.180611 5.842787 7.012826 36 H 7.699452 6.337522 8.754495 7.578664 8.706206 37 H 6.537395 5.502633 7.626077 6.756063 7.725654 38 H 6.922979 5.327158 7.787112 6.403069 7.564532 39 H 8.795962 7.039748 9.685866 8.116170 9.387702 40 H 11.140774 10.253871 12.380377 11.585390 12.589255 41 H 11.208761 9.502715 12.145383 10.583303 11.865241 42 H 9.154058 8.592016 10.284726 9.786178 10.577742 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592888 8.246408 10.320248 9.076126 10.086524 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382918 3.255847 0.000000 34 H 10.009839 2.600636 1.779359 0.000000 35 H 8.253061 3.058782 4.262315 4.741962 0.000000 36 H 9.983788 2.497216 4.715090 4.522285 1.776201 37 H 9.031909 2.474114 4.856189 4.871233 1.774238 38 H 8.735363 4.031689 2.595585 3.460929 3.485533 39 H 10.537988 4.316354 4.524811 4.583187 3.536931 40 H 13.947815 4.492464 6.144168 4.647941 6.436515 41 H 13.011052 5.802912 6.595920 6.117683 5.550420 42 H 11.855665 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653868 5.377227 5.923068 44 H 11.074506 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856633 7.034473 6.728131 46 H 4.595268 5.568567 4.592370 6.086637 3.763717 47 H 2.674670 8.952494 7.678846 9.101162 8.210635 48 H 2.674656 8.044178 6.784499 8.412391 6.042103 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407471 0.000000 40 H 4.931355 6.133358 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394138 7.165903 4.506794 5.344425 4.653008 43 H 6.815866 5.598937 6.650998 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107504 45 H 8.026956 6.782029 7.417692 9.289820 11.168921 46 H 5.484487 4.851510 4.468787 6.039679 9.508446 47 H 9.750027 8.557638 8.798347 10.735795 13.276506 48 H 7.809866 7.144109 6.524186 8.104395 11.935759 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473565 7.597259 0.000000 44 H 5.767380 4.166331 9.282263 0.000000 45 H 11.639420 9.143787 2.246338 10.010957 0.000000 46 H 8.494629 8.087865 4.795980 7.560212 4.296988 47 H 13.190847 11.066373 4.697615 11.212180 2.451832 48 H 10.536119 10.232527 6.345081 9.104554 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969815434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1445 723. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.14D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000456 -0.000002903 -0.000001934 2 9 0.000000296 -0.000002229 -0.000000706 3 9 -0.000000145 0.000001157 -0.000000195 4 8 -0.000000203 0.000001350 0.000000570 5 7 -0.000000077 -0.000000960 0.000002747 6 7 0.000000106 -0.000000178 -0.000001244 7 7 -0.000000241 0.000000230 0.000003494 8 7 -0.000000163 -0.000001131 0.000004885 9 7 -0.000000285 0.000002475 -0.000000028 10 6 -0.000000022 -0.000000008 0.000000088 11 6 0.000000106 -0.000000344 -0.000001577 12 6 0.000000075 -0.000001285 0.000001223 13 6 -0.000000059 0.000000324 -0.000000012 14 6 0.000000033 0.000001008 -0.000002633 15 6 0.000000240 -0.000000968 -0.000001548 16 6 0.000000140 -0.000000803 -0.000000404 17 6 -0.000000192 0.000001756 0.000000366 18 6 0.000000180 -0.000001032 -0.000001367 19 6 0.000000094 -0.000000562 -0.000000451 20 6 -0.000000264 0.000002071 0.000000251 21 6 0.000000063 -0.000001868 0.000003529 22 6 0.000000402 -0.000002570 -0.000001704 23 6 -0.000000087 0.000000899 -0.000000116 24 6 0.000000090 -0.000000321 -0.000001092 25 6 -0.000000280 0.000000176 0.000004704 26 6 0.000000201 -0.000001126 -0.000001184 27 6 -0.000000082 0.000001240 -0.000000705 28 6 0.000000117 -0.000000401 -0.000000973 29 6 -0.000000152 0.000001957 -0.000000377 30 6 -0.000000095 0.000001144 -0.000000557 31 6 -0.000000291 0.000001841 -0.000000216 32 1 0.000000265 -0.000001291 -0.000001981 33 1 0.000000083 -0.000001394 0.000001333 34 1 0.000000241 -0.000002375 0.000000809 35 1 -0.000000097 0.000001924 -0.000002252 36 1 -0.000000013 0.000001431 -0.000002690 37 1 0.000000145 0.000000672 -0.000003801 38 1 -0.000000251 0.000001400 0.000001657 39 1 -0.000000357 0.000002660 0.000000603 40 1 0.000000219 -0.000001477 -0.000000758 41 1 -0.000000411 0.000003197 0.000000503 42 1 0.000000168 -0.000002887 0.000003132 43 1 0.000000513 -0.000003464 -0.000001841 44 1 -0.000000455 0.000001036 0.000005616 45 1 0.000000375 -0.000002333 -0.000001452 46 1 -0.000000193 0.000001865 -0.000000606 47 1 0.000000176 -0.000001063 -0.000000990 48 1 -0.000000370 0.000003161 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001524 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 0.000000014 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 31 32 33 34 130 DE= 1.50D-11 DEPred=-1.80D-12 R=-8.36D+00 Trust test=-8.36D+00 RLast= 3.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00046 0.00198 0.00290 0.00304 0.00490 Eigenvalues --- 0.00566 0.00999 0.01232 0.01501 0.01547 Eigenvalues --- 0.01816 0.01931 0.01972 0.02067 0.02096 Eigenvalues --- 0.02119 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02385 0.02470 Eigenvalues --- 0.02521 0.02891 0.03025 0.03965 0.04692 Eigenvalues --- 0.04916 0.04960 0.05548 0.05613 0.05666 Eigenvalues --- 0.05761 0.05898 0.06502 0.06896 0.07183 Eigenvalues --- 0.07540 0.08239 0.09016 0.09420 0.12374 Eigenvalues --- 0.13746 0.14679 0.14954 0.15474 0.15944 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16067 0.16118 0.16231 0.16881 0.17030 Eigenvalues --- 0.17781 0.18738 0.20769 0.21440 0.21968 Eigenvalues --- 0.22637 0.22844 0.23323 0.23879 0.24146 Eigenvalues --- 0.24276 0.24527 0.24938 0.24990 0.25010 Eigenvalues --- 0.25235 0.25852 0.26233 0.26732 0.27390 Eigenvalues --- 0.28695 0.29404 0.29990 0.30831 0.31486 Eigenvalues --- 0.31979 0.32976 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34607 0.34804 0.35277 0.35417 Eigenvalues --- 0.35419 0.35448 0.35521 0.35583 0.35602 Eigenvalues --- 0.35720 0.35904 0.36034 0.36173 0.36437 Eigenvalues --- 0.36782 0.41281 0.42027 0.42632 0.42907 Eigenvalues --- 0.43051 0.44007 0.45454 0.45957 0.46273 Eigenvalues --- 0.46467 0.47163 0.47445 0.47679 0.47967 Eigenvalues --- 0.48885 0.49374 0.50155 0.50488 0.52345 Eigenvalues --- 0.53155 0.54368 0.56595 0.57398 0.61297 Eigenvalues --- 0.63483 0.65989 1.26926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-2.56767042D-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: 0.84063 0.15937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 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3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.327094D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701405 2.561190 2 9 0 -3.564265 -1.136283 1.728152 3 9 0 -6.998732 -1.092916 -1.443918 4 8 0 -0.864811 0.296739 -1.249743 5 7 0 -2.135875 2.031927 0.742667 6 7 0 1.551018 -1.019915 0.226959 7 7 0 -1.833846 2.740135 -0.365719 8 7 0 -3.515663 3.729799 0.759741 9 7 0 8.659656 0.910974 -1.678096 10 6 0 -1.554960 -0.206885 -0.135094 11 6 0 -0.884067 -1.560080 0.255045 12 6 0 -1.434246 0.798756 1.032645 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801546 -2.504399 -0.945376 15 6 0 0.479740 -1.381712 0.865177 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507833 -0.232061 -1.769785 18 6 0 2.650979 -0.965562 1.052781 19 6 0 -5.296981 -1.122459 0.166624 20 6 0 -4.838926 -0.442358 -2.115214 21 6 0 -3.140118 2.632436 1.397420 22 6 0 2.402168 -1.304301 2.359822 23 6 0 -5.712418 -0.884548 -1.134631 24 6 0 3.947832 -0.566671 0.488035 25 6 0 -2.691158 3.746057 -0.312345 26 6 0 5.110766 -0.517923 1.271247 27 6 0 4.033801 -0.223775 -0.869036 28 6 0 6.322877 -0.138952 0.720184 29 6 0 5.241053 0.156715 -1.431921 30 6 0 6.395020 0.201328 -0.638389 31 6 0 7.643414 0.592550 -1.211572 32 1 0 -1.525326 -2.012133 1.017944 33 1 0 -0.377097 1.029832 1.187003 34 1 0 -1.850456 0.392203 1.954310 35 1 0 -0.146620 -2.086733 -1.711480 36 1 0 -1.792536 -2.664970 -1.377571 37 1 0 -0.401302 -3.472345 -0.632992 38 1 0 -1.066614 1.250597 -1.305564 39 1 0 -2.801702 0.105722 -2.519914 40 1 0 -5.984014 -1.469520 0.929104 41 1 0 -5.197467 -0.269608 -3.123641 42 1 0 -3.552794 2.246315 2.319165 43 1 0 3.084785 -1.344078 3.196595 44 1 0 -2.712561 4.514145 -1.073366 45 1 0 5.075967 -0.779077 2.323666 46 1 0 3.135643 -0.260140 -1.475012 47 1 0 7.215957 -0.105123 1.334875 48 1 0 5.296507 0.420154 -2.482826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057343 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711796 3.122572 4.813821 7 N 5.913848 4.733420 6.521567 2.773213 1.349556 8 N 7.137539 4.961747 6.344010 4.780266 2.187893 9 N 9.346055 12.853716 15.787828 9.553859 11.120257 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655263 2.960589 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917915 4.080700 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656420 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939231 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124982 5.859987 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128191 5.189112 6.620351 25 C 7.055350 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709035 12.423473 6.536557 7.700321 27 C 4.972832 8.081378 11.081637 4.940878 6.763926 28 C 6.072931 9.988305 13.529917 7.465473 8.732909 29 C 6.289789 9.444127 12.303416 6.110185 7.916080 30 C 6.761423 10.323617 13.480227 7.286151 8.833719 31 C 8.185746 11.715072 14.740666 8.513451 10.075979 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258806 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344941 3.353590 2.058698 35 H 4.382835 4.941125 6.928975 2.531786 5.190697 36 H 4.786438 3.888627 5.438771 3.106241 5.164700 37 H 3.829618 4.586559 7.060126 3.847236 5.932807 38 H 5.193119 4.597705 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844873 3.433861 6.098012 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169401 6.683897 44 H 7.989792 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668093 12.652728 7.015658 7.900124 46 H 4.904739 7.477744 10.168580 4.045304 6.161215 47 H 6.771441 10.836565 14.517396 8.493559 9.611163 48 H 7.113938 9.933182 12.431476 6.284708 8.260867 6 7 8 9 10 6 N 0.000000 7 N 5.093775 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608567 10.732275 12.732918 0.000000 10 C 3.230975 2.969157 4.488047 10.390805 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587268 2.425707 3.605244 10.452155 1.545800 13 C 4.669461 3.409325 4.386219 11.829853 1.533406 14 C 3.018712 5.376503 7.009928 10.085435 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929086 2.574573 17 C 5.495423 3.688845 4.700520 12.221404 2.546873 18 C 1.376535 5.988154 7.756272 6.861725 4.435826 19 C 6.849032 5.215009 5.202815 14.224118 3.864199 20 C 6.830134 4.713757 5.236725 13.573293 3.841973 21 C 6.059406 2.196954 1.323584 12.314905 3.594867 22 C 2.313965 6.459865 7.932412 7.769708 4.804975 23 C 7.391194 5.364035 5.450374 14.493990 4.329291 24 C 2.453224 6.715033 8.616103 5.392294 5.549636 25 C 6.403233 1.322767 1.352569 11.778962 4.116809 26 C 3.743573 7.843611 9.629125 4.830630 6.819563 27 C 2.828296 6.592979 8.676294 4.831228 5.636773 28 C 4.877500 8.717824 10.571928 3.509220 7.924419 29 C 4.213395 7.606907 9.708264 3.509466 6.928185 30 C 5.069972 8.615923 10.612564 2.590977 7.976348 31 C 6.464264 9.754283 11.758121 1.162663 9.295590 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973343 2.730971 4.162088 9.480813 2.159808 34 H 4.067904 3.300848 3.916562 11.132203 2.193589 35 H 2.788839 5.287387 7.161664 9.302573 2.828824 36 H 4.057101 5.499155 6.959191 11.051063 2.764484 37 H 3.250459 6.381107 7.969306 10.119618 3.498866 38 H 3.788911 1.921113 4.050897 9.739324 1.932030 39 H 5.268637 3.537999 4.939616 11.520409 2.709143 40 H 7.581020 6.051584 5.757982 15.063244 4.726869 41 H 7.571759 5.289484 5.822747 13.982247 4.712028 42 H 6.410498 3.226026 2.152651 12.919178 4.004113 43 H 3.358015 7.318730 8.674584 7.741256 5.824139 44 H 7.105967 2.102384 2.149524 11.944700 4.950608 45 H 4.108460 8.207506 9.828119 5.631447 7.095216 46 H 2.446426 5.909991 8.071778 5.650440 4.878521 47 H 5.844301 9.637761 11.410744 3.492092 8.893826 48 H 4.842047 7.791430 9.956020 3.492745 7.269637 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579225 7.045048 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680401 8.326426 6.619285 4.728364 27 C 5.218688 5.878903 7.078307 5.346743 4.120639 28 C 7.360435 7.819839 9.434185 7.689398 5.975594 29 C 6.581059 7.144642 8.348163 6.620518 5.505771 30 C 7.542274 8.027869 9.448886 7.694528 6.305336 31 C 8.916430 9.353232 10.749406 8.998851 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607373 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821961 8.582132 6.943236 4.859594 46 H 4.565196 5.319162 6.248883 4.562748 3.713250 47 H 8.300200 8.702548 10.410473 8.673893 6.872184 48 H 7.043917 7.602953 8.608994 6.935633 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826505 4.501794 4.967786 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797221 1.469654 9.267080 9.165123 25 C 4.877420 4.314685 7.252679 5.542758 5.040443 26 C 9.117275 9.143842 2.509713 10.483647 10.510480 27 C 8.133873 7.595240 2.481094 9.430998 8.962479 28 C 10.316539 10.141571 3.778457 11.674537 11.520303 29 C 9.454918 8.764035 3.760549 10.735073 10.120858 30 C 10.473371 9.976692 4.270777 11.794208 11.348872 31 C 11.819967 11.195620 5.699072 13.126100 12.557724 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628891 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566266 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630581 4.294439 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781619 7.099766 4.361681 5.342922 43 H 7.572968 8.328513 2.219775 8.915372 9.581942 44 H 5.763276 4.862502 7.957088 6.323615 5.493069 45 H 9.229253 9.525607 2.744174 10.600414 10.868400 46 H 7.384639 6.650071 2.668756 8.634101 8.002300 47 H 11.240556 11.164887 4.653918 12.608465 12.543406 48 H 9.804356 8.857212 4.628125 11.028201 10.178706 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039562 8.844993 0.000000 24 C 7.829451 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589872 7.957162 0.000000 26 C 8.832767 3.023225 11.093420 1.402930 9.031019 27 C 8.047353 3.775618 9.772203 1.402359 7.829084 28 C 9.883699 4.406632 12.200187 2.424391 9.869764 29 C 9.185771 4.956929 11.006867 2.425270 8.778200 30 C 10.048566 5.215271 12.166159 2.801318 9.758588 31 C 11.280627 6.619936 13.437484 4.229632 10.842352 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814183 6.125397 4.662873 3.870505 34 H 2.644239 4.596453 5.107484 6.057190 4.134350 35 H 6.395064 4.866623 5.723295 4.890092 6.515650 36 H 6.130176 5.780576 4.312122 6.390240 6.560754 37 H 6.992285 4.638619 5.929274 5.349263 7.579683 38 H 3.676278 5.656413 5.115815 5.627089 3.138941 39 H 4.673790 7.271881 3.372226 7.419979 4.258829 40 H 5.013293 8.508955 2.162165 9.982548 6.291768 41 H 5.752785 9.428330 2.144642 9.837121 5.505501 42 H 1.081205 6.933261 5.137605 8.217379 3.149046 43 H 7.602573 1.080620 9.816388 2.947119 8.460713 44 H 3.135031 8.473580 6.176471 8.521356 1.081467 45 H 8.944294 2.725136 11.329615 2.165027 9.367690 46 H 7.483518 4.041560 8.876594 2.146432 7.166102 47 H 10.711976 5.065679 13.185174 3.407463 10.756201 48 H 9.546054 5.899337 11.167645 3.408630 8.920505 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515957 8.388964 33 H 5.702568 5.025420 6.817156 6.259768 7.062580 34 H 7.053617 6.555547 8.283029 7.862030 8.645600 35 H 6.244832 4.653628 7.180615 5.842793 7.012831 36 H 7.699455 6.337527 8.754499 7.578669 8.706211 37 H 6.537402 5.502642 7.626085 6.756073 7.725664 38 H 6.922979 5.327153 7.787109 6.403062 7.564527 39 H 8.795964 7.039749 9.685868 8.116172 9.387703 40 H 11.140770 10.253869 12.380373 11.585388 12.589252 41 H 11.208763 9.502718 12.145385 10.583306 11.865244 42 H 9.154038 8.591996 10.284703 9.786154 10.577717 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592881 8.246395 10.320236 9.076108 10.086507 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382898 3.255850 0.000000 34 H 10.009821 2.600638 1.779359 0.000000 35 H 8.253066 3.058782 4.262311 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522288 1.776201 37 H 9.031920 2.474114 4.856188 4.871233 1.774238 38 H 8.735356 4.031689 2.595585 3.460929 3.485532 39 H 10.537989 4.316351 4.524812 4.583189 3.536932 40 H 13.947811 4.492463 6.144168 4.647942 6.436521 41 H 13.011055 5.802908 6.595921 6.117685 5.550423 42 H 11.855637 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653873 5.377225 5.923067 44 H 11.074486 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856624 7.034462 6.728133 46 H 4.595268 5.568567 4.592351 6.086623 3.763723 47 H 2.674670 8.952494 7.678831 9.101147 8.210639 48 H 2.674656 8.044178 6.784477 8.412374 6.042109 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133362 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344433 4.653014 43 H 6.815865 5.598934 6.651007 8.332535 9.348817 44 H 7.244217 8.325856 3.662486 4.640544 7.107500 45 H 8.026959 6.782034 7.417694 9.289822 11.168916 46 H 5.484491 4.851519 4.468780 6.039680 9.508445 47 H 9.750031 8.557646 8.798345 10.735797 13.276501 48 H 7.809872 7.144120 6.524177 8.104396 11.935757 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767381 4.166331 9.282272 0.000000 45 H 11.639422 9.143770 2.246338 10.010953 0.000000 46 H 8.494632 8.087848 4.795980 7.560199 4.296988 47 H 13.190849 11.066349 4.697615 11.212169 2.451832 48 H 10.536123 10.232502 6.345081 9.104532 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971751477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3064 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2412. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000421 -0.000002886 -0.000001902 2 9 0.000000302 -0.000002229 -0.000000737 3 9 -0.000000147 0.000001156 -0.000000200 4 8 -0.000000177 0.000001354 0.000000584 5 7 -0.000000136 -0.000001021 0.000002824 6 7 0.000000091 -0.000000201 -0.000001229 7 7 -0.000000151 0.000000276 0.000003448 8 7 -0.000000130 -0.000001218 0.000004863 9 7 -0.000000317 0.000002454 -0.000000021 10 6 -0.000000041 0.000000044 0.000000022 11 6 0.000000142 -0.000000398 -0.000001532 12 6 0.000000102 -0.000001293 0.000001186 13 6 -0.000000070 0.000000309 0.000000031 14 6 0.000000030 0.000001005 -0.000002645 15 6 0.000000256 -0.000000962 -0.000001570 16 6 0.000000153 -0.000000799 -0.000000383 17 6 -0.000000211 0.000001771 0.000000344 18 6 0.000000160 -0.000001044 -0.000001441 19 6 0.000000125 -0.000000570 -0.000000424 20 6 -0.000000254 0.000002080 0.000000239 21 6 0.000000011 -0.000001794 0.000003488 22 6 0.000000410 -0.000002543 -0.000001684 23 6 -0.000000103 0.000000886 -0.000000131 24 6 0.000000073 -0.000000304 -0.000001113 25 6 -0.000000352 0.000000241 0.000004751 26 6 0.000000198 -0.000001141 -0.000001134 27 6 -0.000000078 0.000001252 -0.000000707 28 6 0.000000141 -0.000000416 -0.000000915 29 6 -0.000000226 0.000001950 -0.000000404 30 6 -0.000000172 0.000001118 -0.000000566 31 6 -0.000000138 0.000001892 -0.000000269 32 1 0.000000270 -0.000001277 -0.000001981 33 1 0.000000106 -0.000001404 0.000001336 34 1 0.000000229 -0.000002377 0.000000812 35 1 -0.000000099 0.000001920 -0.000002252 36 1 -0.000000008 0.000001432 -0.000002687 37 1 0.000000140 0.000000678 -0.000003800 38 1 -0.000000270 0.000001386 0.000001693 39 1 -0.000000358 0.000002680 0.000000611 40 1 0.000000214 -0.000001486 -0.000000760 41 1 -0.000000414 0.000003201 0.000000504 42 1 0.000000174 -0.000002899 0.000003110 43 1 0.000000533 -0.000003460 -0.000001823 44 1 -0.000000438 0.000001015 0.000005631 45 1 0.000000359 -0.000002335 -0.000001461 46 1 -0.000000180 0.000001871 -0.000000606 47 1 0.000000197 -0.000001068 -0.000000978 48 1 -0.000000367 0.000003156 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000023 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 32 33 34 131 Trust test= 0.00D+00 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 1 Eigenvalues --- 0.00045 0.00197 0.00284 0.00303 0.00490 Eigenvalues --- 0.00562 0.00999 0.01235 0.01500 0.01547 Eigenvalues --- 0.01815 0.01935 0.01970 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02174 0.02190 Eigenvalues --- 0.02207 0.02215 0.02226 0.02240 0.02255 Eigenvalues --- 0.02269 0.02277 0.02294 0.02385 0.02470 Eigenvalues --- 0.02521 0.02888 0.03038 0.03958 0.04714 Eigenvalues --- 0.04909 0.04959 0.05548 0.05613 0.05667 Eigenvalues --- 0.05779 0.05899 0.06476 0.06901 0.07204 Eigenvalues --- 0.07542 0.08237 0.09015 0.09420 0.12377 Eigenvalues --- 0.13740 0.14721 0.14956 0.15471 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16066 0.16118 0.16231 0.16887 0.17012 Eigenvalues --- 0.17760 0.18795 0.20815 0.21440 0.21968 Eigenvalues --- 0.22637 0.22866 0.23323 0.23868 0.24168 Eigenvalues --- 0.24288 0.24527 0.24939 0.24991 0.25014 Eigenvalues --- 0.25236 0.25853 0.26234 0.26734 0.27392 Eigenvalues --- 0.28707 0.29405 0.29910 0.30815 0.31475 Eigenvalues --- 0.31979 0.32996 0.33754 0.34455 0.34502 Eigenvalues --- 0.34552 0.34611 0.34808 0.35281 0.35417 Eigenvalues --- 0.35420 0.35446 0.35521 0.35584 0.35602 Eigenvalues --- 0.35717 0.35899 0.36038 0.36176 0.36443 Eigenvalues --- 0.36775 0.41293 0.42037 0.42647 0.42906 Eigenvalues --- 0.43053 0.44031 0.45456 0.45958 0.46275 Eigenvalues --- 0.46464 0.47161 0.47446 0.47681 0.47977 Eigenvalues --- 0.48882 0.49347 0.50176 0.50510 0.52393 Eigenvalues --- 0.53136 0.54380 0.56591 0.57401 0.61299 Eigenvalues --- 0.63499 0.65974 1.26957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.16236398D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.48081901D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 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3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00001 1.24451 D32 -2.99043 -0.00000 0.00000 -0.00001 -0.00001 -2.99044 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00001 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 -0.00000 0.00000 -0.00001 -0.00001 1.17261 D37 -2.94206 -0.00000 0.00000 -0.00001 -0.00001 -2.94207 D38 -0.89382 -0.00000 0.00000 -0.00001 -0.00001 -0.89383 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00001 -0.00001 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D50 1.12695 -0.00000 0.00000 -0.00001 -0.00001 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00001 -0.00001 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00001 -0.00001 -0.98606 D53 2.15951 -0.00000 0.00000 -0.00001 -0.00001 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 -0.00000 0.00000 -0.00003 -0.00003 1.91787 D64 -1.25099 -0.00000 0.00000 -0.00003 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3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-8.987120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701341 2.561200 2 9 0 -3.564271 -1.136325 1.728131 3 9 0 -6.998715 -1.092940 -1.443963 4 8 0 -0.864810 0.296781 -1.249715 5 7 0 -2.135913 2.031927 0.742704 6 7 0 1.551027 -1.019904 0.226955 7 7 0 -1.833873 2.740157 -0.365666 8 7 0 -3.515725 3.729779 0.759779 9 7 0 8.659690 0.910867 -1.678132 10 6 0 -1.554964 -0.206866 -0.135080 11 6 0 -0.884060 -1.560060 0.255047 12 6 0 -1.434273 0.798760 1.032673 13 6 0 -3.029954 -0.450567 -0.476179 14 6 0 -0.801532 -2.504368 -0.945382 15 6 0 0.479747 -1.381684 0.865178 16 6 0 -3.962326 -0.899086 0.459785 17 6 0 -3.507825 -0.232034 -1.769787 18 6 0 2.650986 -0.965536 1.052778 19 6 0 -5.296976 -1.122493 0.166591 20 6 0 -4.838913 -0.442342 -2.115230 21 6 0 -3.140177 2.632411 1.397448 22 6 0 2.402172 -1.304245 2.359826 23 6 0 -5.712406 -0.884563 -1.134662 24 6 0 3.947844 -0.566667 0.488026 25 6 0 -2.691201 3.746066 -0.312292 26 6 0 5.110767 -0.517865 1.271250 27 6 0 4.033830 -0.223851 -0.869065 28 6 0 6.322884 -0.138922 0.720181 29 6 0 5.241087 0.156610 -1.431956 30 6 0 6.395043 0.201275 -0.638412 31 6 0 7.643444 0.592468 -1.211602 32 1 0 -1.525313 -2.012124 1.017943 33 1 0 -0.377129 1.029846 1.187046 34 1 0 -1.850489 0.392190 1.954329 35 1 0 -0.146611 -2.086690 -1.711484 36 1 0 -1.792520 -2.664945 -1.377576 37 1 0 -0.401277 -3.472313 -0.633007 38 1 0 -1.066619 1.250638 -1.305524 39 1 0 -2.801693 0.105772 -2.519904 40 1 0 -5.984010 -1.469579 0.929059 41 1 0 -5.197448 -0.269576 -3.123657 42 1 0 -3.552864 2.246270 2.319179 43 1 0 3.084787 -1.344009 3.196601 44 1 0 -2.712600 4.514166 -1.073300 45 1 0 5.075954 -0.778952 2.323685 46 1 0 3.135679 -0.260256 -1.475051 47 1 0 7.215955 -0.105051 1.334882 48 1 0 5.296553 0.419986 -2.482877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596218 4.267137 6.292364 0.000000 5 N 5.057308 3.612353 6.180061 2.931923 0.000000 6 N 2.560017 5.332294 8.711796 3.122576 4.813855 7 N 5.913807 4.733432 6.521576 2.773214 1.349556 8 N 7.137506 4.961757 6.343999 4.780261 2.187893 9 N 9.346055 12.853748 15.787834 9.553886 11.120354 10 C 3.849566 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087566 6.363477 2.390091 3.835012 12 C 3.655231 2.960593 6.377716 2.405321 1.448130 13 C 5.008287 2.369545 4.135253 2.417589 2.906503 14 C 3.917931 4.080680 6.375405 2.818343 5.020775 15 C 1.747011 4.142339 7.832171 3.016264 4.302257 16 C 5.222215 1.350345 3.589080 3.734581 3.465063 17 C 6.249061 3.613359 3.610212 2.745114 3.649694 18 C 2.535368 6.254174 9.968284 4.388136 5.656442 19 C 6.530144 2.332566 2.343219 4.864602 4.502731 20 C 7.395748 4.108254 2.353428 4.133874 4.647149 21 C 5.939203 3.806913 6.069611 4.199992 1.340827 22 C 1.710502 6.002139 10.143477 5.124962 5.859978 23 C 7.489819 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635067 11.128194 5.189116 6.620397 25 C 7.055311 5.363145 6.576575 4.013980 2.087973 26 C 4.698442 8.709048 12.423472 6.536546 7.700336 27 C 4.972834 8.081409 11.081645 4.940913 6.764027 28 C 6.072931 9.988324 13.529917 7.465471 8.732945 29 C 6.289790 9.444160 12.303425 6.110224 7.916191 30 C 6.761423 10.323645 13.480232 7.286170 8.833798 31 C 8.185746 11.715103 14.740671 8.513475 10.076069 32 H 2.767338 2.329966 6.071573 3.302965 4.099138 33 H 3.258761 3.891394 7.434638 2.590950 2.072421 34 H 3.393670 2.307504 6.344937 3.353590 2.058699 35 H 4.382849 4.941108 6.928956 2.531792 5.190700 36 H 4.786451 3.888598 5.438756 3.106254 5.164698 37 H 3.829646 4.586539 7.060117 3.847240 5.932807 38 H 5.193086 4.597709 6.379756 0.976568 2.439065 39 H 6.457731 4.491118 4.495504 2.324087 3.846810 40 H 6.933470 2.569963 2.608202 5.837234 5.206066 41 H 8.351479 5.192145 2.596894 4.754384 5.442302 42 H 5.844851 3.433863 6.097988 4.874746 2.130485 43 H 2.445342 6.812453 11.102922 6.169379 6.683881 44 H 7.989750 6.364073 7.067377 4.607797 3.129209 45 H 4.428953 8.668096 12.652723 7.015630 7.900100 46 H 4.904742 7.477781 10.168593 4.045365 6.161350 47 H 6.771440 10.836579 14.517395 8.493549 9.611180 48 H 7.113939 9.933222 12.431488 6.284764 8.261010 6 7 8 9 10 6 N 0.000000 7 N 5.093801 0.000000 8 N 6.965298 2.252688 0.000000 9 N 7.608569 10.732368 12.733044 0.000000 10 C 3.230988 2.969159 4.488044 10.390837 0.000000 11 C 2.494435 4.447392 5.929824 10.046184 1.559950 12 C 3.587303 2.425706 3.605244 10.452231 1.545800 13 C 4.669468 3.409331 4.386212 11.829876 1.533406 14 C 3.018699 5.376508 7.009923 10.085408 2.550052 15 C 1.298405 4.884402 6.488602 8.867676 2.553578 16 C 5.519590 4.296018 4.660026 12.929111 2.574572 17 C 5.495425 3.688847 4.700503 12.221417 2.546873 18 C 1.376536 5.988164 7.756298 6.861725 4.435832 19 C 6.849037 5.215021 5.202814 14.224137 3.864198 20 C 6.830134 4.713760 5.236706 13.573301 3.841973 21 C 6.059443 2.196954 1.323584 12.315022 3.594863 22 C 2.313965 6.459842 7.932405 7.769708 4.804968 23 C 7.391196 5.364044 5.450363 14.494001 4.329290 24 C 2.453225 6.715067 8.616157 5.392294 5.549650 25 C 6.403261 1.322767 1.352569 11.779074 4.116809 26 C 3.743574 7.843611 9.629146 4.830630 6.819564 27 C 2.828297 6.593078 8.676410 4.831227 5.636811 28 C 4.877501 8.717846 10.571974 3.509220 7.924429 29 C 4.213396 7.607019 9.708398 3.509466 6.928226 30 C 5.069973 8.615995 10.612663 2.590977 7.976374 31 C 6.464265 9.754368 11.758236 1.162663 9.295619 32 H 3.327767 4.959209 6.082585 10.933754 2.142264 33 H 2.973388 2.730967 4.162089 9.480901 2.159808 34 H 4.067941 3.300848 3.916562 11.132280 2.193589 35 H 2.788826 5.287393 7.161661 9.302548 2.828824 36 H 4.057091 5.499163 6.959182 11.051039 2.764485 37 H 3.250436 6.381111 7.969301 10.119569 3.498866 38 H 3.788921 1.921114 4.050893 9.739372 1.932030 39 H 5.268638 3.537994 4.939594 11.520419 2.709144 40 H 7.581026 6.051597 5.757986 15.063264 4.726868 41 H 7.571757 5.289484 5.822723 13.982248 4.712028 42 H 6.410538 3.226026 2.152651 12.919298 4.004106 43 H 3.358015 7.318700 8.674571 7.741255 5.824130 44 H 7.105991 2.102384 2.149524 11.944813 4.950609 45 H 4.108461 8.207463 9.828093 5.631447 7.095202 46 H 2.446428 5.910132 8.071929 5.650439 4.878577 47 H 5.844302 9.637762 11.410768 3.492093 8.893828 48 H 4.842048 7.791582 9.956194 3.492745 7.269689 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066613 0.000000 15 C 1.504675 2.906177 3.870945 2.486006 0.000000 16 C 3.155080 3.098699 1.395176 3.813403 4.486564 17 C 3.570399 3.635372 1.396259 3.628659 4.915838 18 C 3.672381 4.449999 5.905589 4.275573 2.218705 19 C 4.435439 4.400202 2.450311 4.832709 5.824580 20 C 4.744298 4.800124 2.441083 4.681980 6.168739 21 C 4.896117 2.530898 3.609346 6.111024 5.431401 22 C 3.910863 4.571900 6.187057 4.756933 2.436326 23 C 5.069567 5.082650 2.795979 5.174580 6.526044 24 C 4.938462 5.579267 7.045057 5.325966 3.582484 25 C 5.634057 3.474969 4.213471 6.560456 6.142895 26 C 6.169018 6.680417 8.326426 6.619285 4.728364 27 C 5.218689 5.878987 7.078333 5.346710 4.120640 28 C 7.360436 7.819871 9.434191 7.689391 5.975594 29 C 6.581060 7.144731 8.348191 6.620483 5.505772 30 C 7.542275 8.027933 9.448904 7.694506 6.305337 31 C 8.916431 9.353303 10.749427 8.998826 7.715493 32 H 1.094339 2.812397 2.633401 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149462 2.579401 34 H 2.762756 1.089947 2.829972 4.230684 3.124560 35 H 2.165274 4.185008 3.537873 1.091003 2.743820 36 H 2.170606 4.234961 2.692068 1.092993 3.440916 37 H 2.162968 4.699323 4.008177 1.093023 2.718730 38 H 3.220052 2.409674 2.727012 3.781540 3.745973 39 H 3.762003 3.869221 2.130359 3.645901 4.943597 40 H 5.145092 5.084900 3.426300 5.607353 6.464671 41 H 5.629059 5.707705 3.426358 5.391035 7.026957 42 H 5.086384 2.870332 3.919233 6.387155 5.615880 43 H 4.944812 5.449399 7.188714 5.797063 3.496168 44 H 6.481072 4.457969 5.010573 7.275189 6.979242 45 H 6.356977 6.821946 8.582122 6.943249 4.859594 46 H 4.565198 5.319273 6.248920 4.562699 3.713253 47 H 8.300201 8.702566 10.410474 8.673893 6.872184 48 H 7.043918 7.603064 8.609031 6.935587 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640177 6.814386 0.000000 19 C 1.384617 2.782721 7.998754 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286209 6.826536 4.501788 4.967767 22 C 6.654407 7.289128 1.372955 8.007508 8.555834 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917202 7.797224 1.469654 9.267090 9.165124 25 C 4.877428 4.314678 7.252694 5.542767 5.040438 26 C 9.117282 9.143836 2.509713 10.483652 10.510475 27 C 8.133897 7.595256 2.481095 9.431016 8.962490 28 C 10.316549 10.141570 3.778458 11.674545 11.520300 29 C 9.454945 8.764053 3.760550 10.735093 10.120869 30 C 10.473391 9.976701 4.270777 11.794223 11.348876 31 C 11.819990 11.195631 5.699072 13.126117 12.557730 32 H 2.736681 3.856229 4.305582 3.967578 4.822958 33 H 4.135617 4.487367 3.628919 5.466149 5.742811 34 H 2.891524 4.123767 4.787431 4.167558 5.117463 35 H 4.548021 3.839389 4.089582 5.566246 4.988445 36 H 3.346970 3.002524 5.342224 4.128537 3.842473 37 H 4.527335 4.630585 4.294428 5.488977 5.574076 38 H 4.015314 2.893672 4.928855 5.069003 4.213312 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650580 1.083440 3.410889 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676720 4.781596 7.099804 4.361665 5.342896 43 H 7.572973 8.328507 2.219776 8.915379 9.581940 44 H 5.763286 4.862499 7.957098 6.323627 5.493068 45 H 9.229251 9.525592 2.744174 10.600413 10.868388 46 H 7.384672 6.650099 2.668757 8.634125 8.002319 47 H 11.240563 11.164880 4.653918 12.608470 12.543399 48 H 9.804389 8.857240 4.628126 11.028226 10.178725 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039548 8.844995 0.000000 24 C 7.829508 2.537077 9.800745 0.000000 25 C 2.089262 7.654299 5.589874 7.957204 0.000000 26 C 8.832794 3.023223 11.093419 1.402930 9.031025 27 C 8.047464 3.775618 9.772215 1.402359 7.829193 28 C 9.883749 4.406631 12.200189 2.424391 9.869794 29 C 9.185896 4.956929 11.006881 2.425270 8.778327 30 C 10.048660 5.215270 12.166167 2.801318 9.758674 31 C 11.280735 6.619936 13.437494 4.229632 10.842454 32 H 4.931887 4.210330 4.841161 5.685562 6.023750 33 H 3.201081 3.814171 6.125395 4.662925 3.870503 34 H 2.644240 4.596460 5.107481 6.057237 4.134350 35 H 6.395061 4.866629 5.723277 4.890080 6.515652 36 H 6.130164 5.780581 4.312107 6.390229 6.560756 37 H 6.992279 4.638630 5.929266 5.349238 7.579684 38 H 3.676274 5.656388 5.115819 5.627101 3.138939 39 H 4.673769 7.271871 3.372226 7.419977 4.258815 40 H 5.013292 8.508964 2.162165 9.982560 6.291780 41 H 5.752763 9.428326 2.144642 9.837117 5.505491 42 H 1.081205 6.933271 5.137582 8.217442 3.149046 43 H 7.602568 1.080620 9.816391 2.947119 8.460687 44 H 3.135031 8.473556 6.176478 8.521392 1.081467 45 H 8.944279 2.725133 11.329609 2.165027 9.367650 46 H 7.483658 4.041562 8.876612 2.146432 7.166251 47 H 10.712006 5.065677 13.185173 3.407463 10.756208 48 H 9.546211 5.899337 11.167663 3.408630 8.920676 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515955 8.388963 33 H 5.702587 5.025525 6.817195 6.259877 7.062658 34 H 7.053643 6.555628 8.283068 7.862116 8.645667 35 H 6.244833 4.653593 7.180610 5.842758 7.012811 36 H 7.699455 6.337498 8.754494 7.578638 8.706192 37 H 6.537399 5.502581 7.626070 6.756010 7.725623 38 H 6.922967 5.327213 7.787112 6.403127 7.564563 39 H 8.795953 7.039765 9.685862 8.116189 9.387709 40 H 11.140778 10.253887 12.380384 11.585408 12.589269 41 H 11.208753 9.502724 12.145378 10.583312 11.865243 42 H 9.154075 8.592107 10.284761 9.786279 10.577816 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592879 8.246504 10.320260 9.076236 10.086591 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382982 3.255841 0.000000 34 H 10.009894 2.600631 1.779359 0.000000 35 H 8.253043 3.058782 4.262325 4.741964 0.000000 36 H 9.983772 2.497215 4.715093 4.522280 1.776201 37 H 9.031874 2.474115 4.856193 4.871232 1.774238 38 H 8.735400 4.031689 2.595584 3.460928 3.485538 39 H 10.537998 4.316362 4.524810 4.583185 3.536932 40 H 13.947830 4.492464 6.144168 4.647941 6.436499 41 H 13.011056 5.802921 6.595918 6.117679 5.550413 42 H 11.855748 4.892657 3.584230 2.543385 6.828128 43 H 6.630501 5.142564 4.653854 5.377228 5.923075 44 H 11.074587 6.955243 4.764880 5.186566 7.110758 45 H 4.579416 6.841229 5.856604 7.034459 6.728147 46 H 4.595267 5.568565 4.592488 6.086724 3.763667 47 H 2.674670 8.952494 7.678852 9.101174 8.210641 48 H 2.674656 8.044175 6.784610 8.412477 6.042062 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982953 4.816765 0.000000 39 H 3.162311 4.703729 2.407471 0.000000 40 H 4.931334 6.133344 6.047617 4.950174 0.000000 41 H 4.514435 6.282047 4.762394 2.499009 4.299208 42 H 6.394125 7.165897 4.506791 5.344409 4.653003 43 H 6.815871 5.598948 6.650977 8.332523 9.348829 44 H 7.244223 8.325859 3.662485 4.640532 7.107515 45 H 8.026970 6.782056 7.417655 9.289802 11.168920 46 H 5.484449 4.851433 4.468876 6.039709 9.508467 47 H 9.750031 8.557643 8.798334 10.735785 13.276510 48 H 7.809830 7.144038 6.524271 8.104424 11.935781 41 42 43 44 45 41 H 0.000000 42 H 6.217604 0.000000 43 H 10.473561 7.597261 0.000000 44 H 5.767376 4.166331 9.282239 0.000000 45 H 11.639407 9.143768 2.246334 10.010904 0.000000 46 H 8.494645 8.087983 4.795982 7.560350 4.296988 47 H 13.190838 11.066391 4.697613 11.212168 2.451832 48 H 10.536135 10.232655 6.345081 9.104710 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760316 0.0623262 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3960839157 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3135 590. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000429 -0.000002850 -0.000002026 2 9 0.000000262 -0.000002229 -0.000000614 3 9 -0.000000083 0.000001170 -0.000000167 4 8 -0.000000245 0.000001246 0.000000572 5 7 0.000000230 -0.000001042 0.000002596 6 7 0.000000076 -0.000000143 -0.000001177 7 7 -0.000000429 0.000000259 0.000003539 8 7 -0.000000034 -0.000000938 0.000004711 9 7 -0.000000347 0.000002464 0.000000013 10 6 0.000000122 -0.000000066 0.000000154 11 6 0.000000103 -0.000000291 -0.000001593 12 6 0.000000100 -0.000001226 0.000001218 13 6 -0.000000012 0.000000382 -0.000000153 14 6 0.000000045 0.000000974 -0.000002642 15 6 0.000000220 -0.000001007 -0.000001571 16 6 0.000000056 -0.000000839 -0.000000316 17 6 -0.000000240 0.000001773 0.000000312 18 6 0.000000213 -0.000001019 -0.000001266 19 6 0.000000025 -0.000000547 -0.000000520 20 6 -0.000000306 0.000002031 0.000000325 21 6 -0.000000046 -0.000001857 0.000003483 22 6 0.000000474 -0.000002610 -0.000001747 23 6 -0.000000064 0.000000919 -0.000000174 24 6 0.000000191 -0.000000348 -0.000000959 25 6 -0.000000356 0.000000084 0.000004847 26 6 0.000000147 -0.000001102 -0.000001334 27 6 -0.000000200 0.000001206 -0.000000656 28 6 -0.000000064 -0.000000476 -0.000000839 29 6 -0.000000213 0.000001972 -0.000000407 30 6 -0.000000015 0.000001136 -0.000000466 31 6 -0.000000067 0.000001919 -0.000000354 32 1 0.000000287 -0.000001311 -0.000001968 33 1 0.000000076 -0.000001408 0.000001332 34 1 0.000000216 -0.000002392 0.000000818 35 1 -0.000000087 0.000001948 -0.000002255 36 1 -0.000000025 0.000001429 -0.000002697 37 1 0.000000152 0.000000671 -0.000003809 38 1 -0.000000257 0.000001443 0.000001663 39 1 -0.000000318 0.000002646 0.000000608 40 1 0.000000237 -0.000001471 -0.000000753 41 1 -0.000000401 0.000003191 0.000000525 42 1 0.000000099 -0.000002912 0.000003262 43 1 0.000000526 -0.000003452 -0.000001880 44 1 -0.000000464 0.000001026 0.000005633 45 1 0.000000360 -0.000002361 -0.000001460 46 1 -0.000000213 0.000001878 -0.000000606 47 1 0.000000191 -0.000001064 -0.000001026 48 1 -0.000000352 0.000003195 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000052 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 33 34 132 DE= 7.28D-12 DEPred=-8.99D-12 R=-8.10D-01 Trust test=-8.10D-01 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00049 0.00201 0.00294 0.00305 0.00490 Eigenvalues --- 0.00568 0.01001 0.01232 0.01502 0.01543 Eigenvalues --- 0.01817 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02189 Eigenvalues --- 0.02209 0.02215 0.02225 0.02240 0.02255 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02890 0.03033 0.03967 0.04716 Eigenvalues --- 0.04926 0.04959 0.05548 0.05612 0.05667 Eigenvalues --- 0.05766 0.05901 0.06514 0.06893 0.07185 Eigenvalues --- 0.07551 0.08237 0.09017 0.09419 0.12373 Eigenvalues --- 0.13740 0.14682 0.14962 0.15479 0.15943 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16883 0.17017 Eigenvalues --- 0.17787 0.18772 0.20800 0.21446 0.21962 Eigenvalues --- 0.22638 0.22837 0.23323 0.23879 0.24154 Eigenvalues --- 0.24288 0.24526 0.24940 0.24990 0.25008 Eigenvalues --- 0.25234 0.25852 0.26224 0.26730 0.27386 Eigenvalues --- 0.28695 0.29404 0.29963 0.30838 0.31497 Eigenvalues --- 0.31980 0.32973 0.33748 0.34455 0.34499 Eigenvalues --- 0.34552 0.34610 0.34807 0.35278 0.35417 Eigenvalues --- 0.35420 0.35447 0.35521 0.35583 0.35602 Eigenvalues --- 0.35724 0.35898 0.36038 0.36174 0.36439 Eigenvalues --- 0.36774 0.41298 0.42046 0.42684 0.42906 Eigenvalues --- 0.43050 0.44011 0.45479 0.45949 0.46283 Eigenvalues --- 0.46453 0.47165 0.47439 0.47678 0.47963 Eigenvalues --- 0.48886 0.49399 0.50218 0.50506 0.52277 Eigenvalues --- 0.53150 0.54364 0.56597 0.57413 0.61325 Eigenvalues --- 0.63474 0.65984 1.26927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-4.71125135D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18111 0.81889 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003577 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 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0.00000 -0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 -0.00000 0.00000 -1.02534 D63 1.91787 0.00000 0.00003 -0.00001 0.00002 1.91788 D64 -1.25103 0.00000 0.00003 -0.00001 0.00002 -1.25101 D65 -2.18516 0.00000 0.00003 -0.00001 0.00002 -2.18515 D66 0.92913 0.00000 0.00003 -0.00001 0.00001 0.92914 D67 -0.12004 0.00000 0.00003 -0.00001 0.00002 -0.12002 D68 2.99425 0.00000 0.00003 -0.00001 0.00001 2.99427 D69 -0.00178 0.00000 -0.00000 0.00000 0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 -0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 -0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00001 3.13858 D87 -3.14016 -0.00000 -0.00001 0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11895 0.00000 0.00003 0.00001 0.00004 -3.11891 D90 0.02289 0.00000 0.00003 0.00001 0.00004 0.02293 D91 0.02149 0.00000 0.00003 0.00001 0.00004 0.02153 D92 -3.11986 0.00000 0.00003 0.00001 0.00004 -3.11981 D93 -3.14148 -0.00000 0.00000 0.00000 0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 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3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.332692D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701366 2.561200 2 9 0 -3.564270 -1.136301 1.728143 3 9 0 -6.998721 -1.092932 -1.443945 4 8 0 -0.864809 0.296758 -1.249727 5 7 0 -2.135896 2.031928 0.742683 6 7 0 1.551023 -1.019909 0.226960 7 7 0 -1.833859 2.740146 -0.365695 8 7 0 -3.515697 3.729789 0.759751 9 7 0 8.659671 0.910920 -1.678118 10 6 0 -1.554962 -0.206876 -0.135085 11 6 0 -0.884063 -1.560069 0.255051 12 6 0 -1.434261 0.798760 1.032659 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801538 -2.504386 -0.945372 15 6 0 0.479744 -1.381695 0.865182 16 6 0 -3.962327 -0.899074 0.459794 17 6 0 -3.507827 -0.232051 -1.769786 18 6 0 2.650983 -0.965547 1.052782 19 6 0 -5.296978 -1.122476 0.166606 20 6 0 -4.838916 -0.442355 -2.115224 21 6 0 -3.140152 2.632425 1.397427 22 6 0 2.402171 -1.304267 2.359827 23 6 0 -5.712410 -0.884559 -1.134649 24 6 0 3.947839 -0.566669 0.488031 25 6 0 -2.691180 3.746061 -0.312325 26 6 0 5.110772 -0.517918 1.271242 27 6 0 4.033810 -0.223790 -0.869044 28 6 0 6.322885 -0.138960 0.720175 29 6 0 5.241063 0.156685 -1.431933 30 6 0 6.395031 0.201301 -0.638402 31 6 0 7.643427 0.592509 -1.211590 32 1 0 -1.525319 -2.012126 1.017949 33 1 0 -0.377114 1.029841 1.187026 34 1 0 -1.850475 0.392200 1.954320 35 1 0 -0.146615 -2.086714 -1.711476 36 1 0 -1.792527 -2.664961 -1.377566 37 1 0 -0.401287 -3.472330 -0.632990 38 1 0 -1.066615 1.250616 -1.305544 39 1 0 -2.801694 0.105742 -2.519909 40 1 0 -5.984013 -1.469549 0.929080 41 1 0 -5.197453 -0.269599 -3.123652 42 1 0 -3.552835 2.246294 2.319165 43 1 0 3.084787 -1.344033 3.196602 44 1 0 -2.712579 4.514154 -1.073341 45 1 0 5.075971 -0.779058 2.323665 46 1 0 3.135651 -0.260158 -1.475020 47 1 0 7.215966 -0.105129 1.334865 48 1 0 5.296519 0.420111 -2.482842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057325 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711795 3.122573 4.813839 7 N 5.913826 4.733426 6.521573 2.773214 1.349556 8 N 7.137523 4.961751 6.344002 4.780263 2.187893 9 N 9.346055 12.853734 15.787827 9.553870 11.120306 10 C 3.849574 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655247 2.960591 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080690 6.375410 2.818340 5.020775 15 C 1.747011 4.142339 7.832170 3.016267 4.302255 16 C 5.222218 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254170 9.968283 4.388138 5.656433 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647152 21 C 5.939218 3.806907 6.069615 4.199994 1.340827 22 C 1.710502 6.002138 10.143476 5.124970 5.859984 23 C 7.489819 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635060 11.128192 5.189112 6.620376 25 C 7.055330 5.363139 6.576574 4.013981 2.087973 26 C 4.698443 8.709048 12.423474 6.536555 7.700344 27 C 4.972833 8.081391 11.081636 4.940886 6.763963 28 C 6.072931 9.988320 13.529918 7.465475 8.732940 29 C 6.289789 9.444141 12.303415 6.110196 7.916124 30 C 6.761423 10.323633 13.480227 7.286158 8.833759 31 C 8.185746 11.715089 14.740665 8.513460 10.076025 32 H 2.767336 2.329971 6.071571 3.302965 4.099140 33 H 3.258782 3.891394 7.434638 2.590950 2.072422 34 H 3.393682 2.307502 6.344939 3.353590 2.058699 35 H 4.382843 4.941116 6.928963 2.531789 5.190698 36 H 4.786445 3.888612 5.438762 3.106249 5.164699 37 H 3.829633 4.586550 7.060121 3.847238 5.932807 38 H 5.193101 4.597707 6.379754 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324085 3.846814 40 H 6.933470 2.569963 2.608202 5.837234 5.206063 41 H 8.351480 5.192145 2.596894 4.754383 5.442306 42 H 5.844864 3.433859 6.097996 4.874748 2.130485 43 H 2.445343 6.812451 11.102922 6.169388 6.683889 44 H 7.989769 6.364066 7.067374 4.607798 3.129209 45 H 4.428954 8.668105 12.652731 7.015652 7.900138 46 H 4.904740 7.477755 10.168578 4.045317 6.161255 47 H 6.771441 10.836580 14.517398 8.493559 9.611192 48 H 7.113938 9.933197 12.431473 6.284723 8.260917 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965282 2.252688 0.000000 9 N 7.608567 10.732320 12.732981 0.000000 10 C 3.230981 2.969159 4.488045 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587287 2.425706 3.605244 10.452194 1.545800 13 C 4.669464 3.409329 4.386214 11.829862 1.533406 14 C 3.018704 5.376507 7.009924 10.085420 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296014 4.660024 12.929098 2.574573 17 C 5.495423 3.688847 4.700510 12.221406 2.546873 18 C 1.376535 5.988159 7.756288 6.861725 4.435829 19 C 6.849035 5.215016 5.202813 14.224126 3.864198 20 C 6.830133 4.713760 5.236714 13.573293 3.841973 21 C 6.059427 2.196954 1.323584 12.314965 3.594864 22 C 2.313965 6.459853 7.932410 7.769708 4.804972 23 C 7.391194 5.364040 5.450367 14.493992 4.329291 24 C 2.453225 6.715050 8.616133 5.392294 5.549643 25 C 6.403248 1.322767 1.352569 11.779016 4.116809 26 C 3.743573 7.843625 9.629154 4.830630 6.819568 27 C 2.828296 6.593012 8.676336 4.831228 5.636785 28 C 4.877500 8.717846 10.571967 3.509220 7.924428 29 C 4.213395 7.606948 9.708316 3.509466 6.928199 30 C 5.069972 8.615957 10.612614 2.590977 7.976360 31 C 6.464264 9.754324 11.758179 1.162663 9.295603 32 H 3.327768 4.959210 6.082587 10.933755 2.142264 33 H 2.973368 2.730969 4.162089 9.480859 2.159808 34 H 4.067925 3.300848 3.916562 11.132243 2.193589 35 H 2.788832 5.287390 7.161661 9.302559 2.828823 36 H 4.057096 5.499161 6.959185 11.051049 2.764485 37 H 3.250446 6.381110 7.969303 10.119591 3.498866 38 H 3.788915 1.921114 4.050895 9.739345 1.932030 39 H 5.268636 3.537997 4.939604 11.520408 2.709143 40 H 7.581023 6.051591 5.757983 15.063253 4.726869 41 H 7.571756 5.289485 5.822733 13.982241 4.712028 42 H 6.410520 3.226026 2.152651 12.919241 4.004108 43 H 3.358015 7.318713 8.674579 7.741256 5.824134 44 H 7.105979 2.102384 2.149524 11.944753 4.950609 45 H 4.108460 8.207509 9.828138 5.631447 7.095218 46 H 2.446427 5.910029 8.071822 5.650440 4.878536 47 H 5.844301 9.637781 11.410782 3.492092 8.893833 48 H 4.842047 7.791480 9.956080 3.492745 7.269653 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813411 4.486564 17 C 3.570397 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449989 5.905587 4.275575 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824579 20 C 4.744297 4.800126 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431398 22 C 3.910863 4.571904 6.187059 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938461 5.579248 7.045052 5.325971 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142895 26 C 6.169018 6.680421 8.326430 6.619279 4.728363 27 C 5.218688 5.878935 7.078314 5.346731 4.120639 28 C 7.360435 7.819865 9.434191 7.689388 5.975594 29 C 6.581059 7.144678 8.348171 6.620504 5.505771 30 C 7.542274 8.027902 9.448893 7.694516 6.305336 31 C 8.916430 9.353268 10.749415 8.998837 7.715492 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124555 35 H 2.165274 4.185005 3.537876 1.091003 2.743819 36 H 2.170606 4.234962 2.692071 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781537 3.745976 39 H 3.761999 3.869223 2.130359 3.645896 4.943596 40 H 5.145095 5.084899 3.426300 5.607362 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870333 3.919237 6.387159 5.615876 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979243 45 H 6.356977 6.821974 8.582135 6.943232 4.859593 46 H 4.565196 5.319197 6.248890 4.562734 3.713251 47 H 8.300200 8.702572 10.410479 8.673885 6.872183 48 H 7.043917 7.602994 8.609003 6.935617 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814385 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745212 4.286216 6.826523 4.501789 4.967775 22 C 6.654407 7.289131 1.372955 8.007507 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797221 1.469654 9.267085 9.165122 25 C 4.877424 4.314682 7.252687 5.542763 5.040441 26 C 9.117283 9.143841 2.509713 10.483653 10.510479 27 C 8.133881 7.595241 2.481094 9.431002 8.962477 28 C 10.316548 10.141571 3.778457 11.674544 11.520302 29 C 9.454927 8.764036 3.760549 10.735078 10.120856 30 C 10.473381 9.976693 4.270777 11.794215 11.348870 31 C 11.819978 11.195622 5.699072 13.126107 12.557723 32 H 2.736682 3.856225 4.305582 3.967578 4.822954 33 H 4.135617 4.487368 3.628908 5.466149 5.742812 34 H 2.891524 4.123768 4.787418 4.167559 5.117465 35 H 4.548028 3.839390 4.089584 5.566254 4.988449 36 H 3.346980 3.002522 5.342226 4.128547 3.842474 37 H 4.527342 4.630583 4.294431 5.488985 5.574076 38 H 4.015312 2.893672 4.928855 5.069001 4.213311 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410889 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676722 4.781604 7.099790 4.361669 5.342905 43 H 7.572973 8.328510 2.219775 8.915378 9.581941 44 H 5.763282 4.862501 7.957093 6.323622 5.493069 45 H 9.229260 9.525605 2.744174 10.600421 10.868399 46 H 7.384646 6.650073 2.668756 8.634104 8.002298 47 H 11.240566 11.164886 4.653918 12.608473 12.543405 48 H 9.804365 8.857215 4.628125 11.028206 10.178705 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039553 8.844995 0.000000 24 C 7.829483 2.537077 9.800742 0.000000 25 C 2.089262 7.654308 5.589873 7.957184 0.000000 26 C 8.832798 3.023224 11.093422 1.402930 9.031039 27 C 8.047395 3.775618 9.772203 1.402359 7.829121 28 C 9.883740 4.406632 12.200189 2.424391 9.869793 29 C 9.185822 4.956929 11.006868 2.425270 8.778247 30 C 10.048615 5.215271 12.166161 2.801318 9.758630 31 C 11.280683 6.619936 13.437486 4.229632 10.842402 32 H 4.931890 4.210330 4.841159 5.685562 6.023751 33 H 3.201081 3.814178 6.125396 4.662902 3.870504 34 H 2.644240 4.596459 5.107482 6.057217 4.134350 35 H 6.395061 4.866626 5.723284 4.890084 6.515650 36 H 6.130169 5.780578 4.312113 6.390233 6.560756 37 H 6.992281 4.638624 5.929270 5.349248 7.579683 38 H 3.676276 5.656399 5.115817 5.627093 3.138940 39 H 4.673778 7.271875 3.372226 7.419975 4.258822 40 H 5.013291 8.508962 2.162165 9.982555 6.291774 41 H 5.752772 9.428328 2.144642 9.837117 5.505496 42 H 1.081205 6.933270 5.137590 8.217415 3.149046 43 H 7.602573 1.080620 9.816391 2.947119 8.460699 44 H 3.135031 8.473567 6.176475 8.521374 1.081467 45 H 8.944317 2.725135 11.329617 2.165027 9.367699 46 H 7.483561 4.041561 8.876593 2.146432 7.166143 47 H 10.712016 5.065679 13.185177 3.407463 10.756228 48 H 9.546111 5.899337 11.167645 3.408630 8.920561 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702592 5.025462 6.817187 6.259814 7.062621 34 H 7.053643 6.555580 8.283059 7.862067 8.645636 35 H 6.244826 4.653615 7.180607 5.842779 7.012819 36 H 7.699449 6.337516 8.754491 7.578657 8.706200 37 H 6.537389 5.502619 7.626068 6.756048 7.725641 38 H 6.922980 5.327169 7.787116 6.403082 7.564542 39 H 8.795959 7.039748 9.685865 8.116171 9.387702 40 H 11.140779 10.253874 12.380382 11.585394 12.589260 41 H 11.208759 9.502713 12.145381 10.583301 11.865239 42 H 9.154076 8.592041 10.284749 9.786207 10.577771 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592896 8.246430 10.320261 9.076153 10.086547 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382942 3.255845 0.000000 34 H 10.009860 2.600634 1.779359 0.000000 35 H 8.253053 3.058782 4.262319 4.741962 0.000000 36 H 9.983781 2.497216 4.715091 4.522283 1.776201 37 H 9.031895 2.474115 4.856191 4.871233 1.774238 38 H 8.735374 4.031689 2.595584 3.460929 3.485534 39 H 10.537988 4.316357 4.524811 4.583186 3.536930 40 H 13.947820 4.492465 6.144168 4.647941 6.436509 41 H 13.011050 5.802916 6.595919 6.117682 5.550415 42 H 11.855696 4.892661 3.584229 2.543385 6.828130 43 H 6.630502 5.142563 4.653863 5.377229 5.923071 44 H 11.074534 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841227 5.856638 7.034481 6.728130 46 H 4.595268 5.568566 4.592396 6.086657 3.763707 47 H 2.674670 8.952493 7.678859 9.101176 8.210632 48 H 2.674656 8.044177 6.784528 8.412414 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162303 4.703723 2.407471 0.000000 40 H 4.931347 6.133354 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394132 7.165901 4.506793 5.344419 4.653005 43 H 6.815868 5.598941 6.650990 8.332527 9.348826 44 H 7.244221 8.325858 3.662486 4.640539 7.107508 45 H 8.026955 6.782026 7.417688 9.289816 11.168926 46 H 5.484479 4.851494 4.468802 6.039680 9.508449 47 H 9.750024 8.557630 8.798349 10.735793 13.276511 48 H 7.809857 7.144091 6.524204 8.104397 11.935762 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473563 7.597261 0.000000 44 H 5.767379 4.166331 9.282254 0.000000 45 H 11.639418 9.143800 2.246337 10.010957 0.000000 46 H 8.494627 8.087891 4.795981 7.560238 4.296988 47 H 13.190845 11.066396 4.697615 11.212192 2.451832 48 H 10.536118 10.232560 6.345081 9.104589 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967058325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2953 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2409 765. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000491 -0.000002896 -0.000001957 2 9 0.000000307 -0.000002229 -0.000000692 3 9 -0.000000130 0.000001160 -0.000000189 4 8 -0.000000196 0.000001339 0.000000540 5 7 -0.000000076 -0.000000962 0.000002738 6 7 0.000000111 -0.000000179 -0.000001294 7 7 -0.000000224 0.000000274 0.000003461 8 7 -0.000000200 -0.000001113 0.000004906 9 7 -0.000000273 0.000002467 -0.000000036 10 6 -0.000000002 -0.000000010 0.000000143 11 6 0.000000093 -0.000000336 -0.000001592 12 6 0.000000080 -0.000001322 0.000001245 13 6 -0.000000035 0.000000336 -0.000000020 14 6 0.000000043 0.000001006 -0.000002639 15 6 0.000000177 -0.000000973 -0.000001511 16 6 0.000000104 -0.000000812 -0.000000393 17 6 -0.000000204 0.000001761 0.000000343 18 6 0.000000216 -0.000001040 -0.000001301 19 6 0.000000082 -0.000000564 -0.000000469 20 6 -0.000000274 0.000002068 0.000000256 21 6 0.000000045 -0.000001863 0.000003549 22 6 0.000000389 -0.000002569 -0.000001702 23 6 -0.000000087 0.000000896 -0.000000104 24 6 0.000000105 -0.000000320 -0.000001070 25 6 -0.000000243 0.000000117 0.000004699 26 6 0.000000196 -0.000001120 -0.000001183 27 6 -0.000000100 0.000001230 -0.000000718 28 6 0.000000099 -0.000000410 -0.000000911 29 6 -0.000000194 0.000001949 -0.000000421 30 6 -0.000000072 0.000001148 -0.000000539 31 6 -0.000000260 0.000001858 -0.000000227 32 1 0.000000268 -0.000001292 -0.000001979 33 1 0.000000071 -0.000001392 0.000001329 34 1 0.000000249 -0.000002363 0.000000788 35 1 -0.000000099 0.000001920 -0.000002250 36 1 -0.000000012 0.000001430 -0.000002691 37 1 0.000000143 0.000000674 -0.000003799 38 1 -0.000000255 0.000001416 0.000001661 39 1 -0.000000357 0.000002661 0.000000598 40 1 0.000000225 -0.000001477 -0.000000762 41 1 -0.000000410 0.000003199 0.000000498 42 1 0.000000166 -0.000002886 0.000003139 43 1 0.000000502 -0.000003464 -0.000001856 44 1 -0.000000457 0.000001039 0.000005611 45 1 0.000000383 -0.000002321 -0.000001465 46 1 -0.000000192 0.000001860 -0.000000608 47 1 0.000000172 -0.000001057 -0.000000992 48 1 -0.000000368 0.000003159 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001524 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 0.000000017 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 34 133 DE= -4.55D-13 DEPred=-2.33D-11 R= 1.95D-02 Trust test= 1.95D-02 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-5.83914763D-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: 0.63574 0.36426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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0.00000 0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-3.474227D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701391 2.561190 2 9 0 -3.564266 -1.136293 1.728147 3 9 0 -6.998729 -1.092920 -1.443928 4 8 0 -0.864811 0.296751 -1.249737 5 7 0 -2.135885 2.031926 0.742678 6 7 0 1.551020 -1.019912 0.226956 7 7 0 -1.833855 2.740140 -0.365704 8 7 0 -3.515679 3.729793 0.759756 9 7 0 8.659666 0.910945 -1.678103 10 6 0 -1.554961 -0.206880 -0.135091 11 6 0 -0.884065 -1.560075 0.255043 12 6 0 -1.434252 0.798757 1.032652 13 6 0 -3.029955 -0.450571 -0.476177 14 6 0 -0.801542 -2.504390 -0.945382 15 6 0 0.479742 -1.381705 0.865175 16 6 0 -3.962326 -0.899068 0.459799 17 6 0 -3.507832 -0.232053 -1.769785 18 6 0 2.650980 -0.965556 1.052779 19 6 0 -5.296980 -1.122466 0.166616 20 6 0 -4.838924 -0.442353 -2.115217 21 6 0 -3.140132 2.632429 1.397430 22 6 0 2.402169 -1.304289 2.359821 23 6 0 -5.712415 -0.884551 -1.134638 24 6 0 3.947835 -0.566670 0.488032 25 6 0 -2.691171 3.746059 -0.312328 26 6 0 5.110764 -0.517898 1.271250 27 6 0 4.033811 -0.223804 -0.869046 28 6 0 6.322876 -0.138935 0.720186 29 6 0 5.241065 0.156678 -1.431932 30 6 0 6.395027 0.201314 -0.638394 31 6 0 7.643423 0.592528 -1.211578 32 1 0 -1.525322 -2.012132 1.017941 33 1 0 -0.377104 1.029835 1.187013 34 1 0 -1.850463 0.392198 1.954315 35 1 0 -0.146617 -2.086719 -1.711484 36 1 0 -1.792531 -2.664961 -1.377576 37 1 0 -0.401294 -3.472336 -0.633001 38 1 0 -1.066617 1.250609 -1.305555 39 1 0 -2.801701 0.105735 -2.519911 40 1 0 -5.984013 -1.469534 0.929094 41 1 0 -5.197464 -0.269599 -3.123644 42 1 0 -3.552809 2.246303 2.319173 43 1 0 3.084785 -1.344064 3.196595 44 1 0 -2.712574 4.514151 -1.073346 45 1 0 5.075959 -0.779026 2.323676 46 1 0 3.135657 -0.260187 -1.475027 47 1 0 7.215952 -0.105087 1.334882 48 1 0 5.296524 0.420093 -2.482843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596236 4.267138 6.292363 0.000000 5 N 5.057333 3.612345 6.180061 2.931924 0.000000 6 N 2.560017 5.332286 8.711796 3.122574 4.813830 7 N 5.913838 4.733421 6.521567 2.773213 1.349556 8 N 7.137529 4.961748 6.344007 4.780265 2.187893 9 N 9.346056 12.853725 15.787832 9.553869 11.120284 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080697 6.375415 2.818337 5.020775 15 C 1.747011 4.142337 7.832169 3.016271 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388142 5.656425 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647154 21 C 5.939223 3.806905 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143473 5.124978 5.859984 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635053 11.128193 5.189114 6.620363 25 C 7.055340 5.363134 6.576571 4.013982 2.087973 26 C 4.698443 8.709037 12.423472 6.536553 7.700319 27 C 4.972833 8.081388 11.081642 4.940891 6.763958 28 C 6.072931 9.988308 13.529916 7.465472 8.732914 29 C 6.289789 9.444137 12.303422 6.110200 7.916115 30 C 6.761423 10.323625 13.480230 7.286158 8.833740 31 C 8.185746 11.715081 14.740669 8.513460 10.076004 32 H 2.767335 2.329974 6.071567 3.302964 4.099142 33 H 3.258795 3.891393 7.434639 2.590950 2.072422 34 H 3.393685 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941123 6.928972 2.531786 5.190697 36 H 4.786441 3.888623 5.438769 3.106243 5.164700 37 H 3.829626 4.586557 7.060125 3.847236 5.932807 38 H 5.193112 4.597706 6.379751 0.976568 2.439067 39 H 6.457736 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844865 3.433860 6.098008 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169397 6.683892 44 H 7.989781 6.364060 7.067368 4.607798 3.129209 45 H 4.428954 8.668090 12.652725 7.015648 7.900107 46 H 4.904740 7.477757 10.168588 4.045328 6.161262 47 H 6.771440 10.836566 14.517395 8.493555 9.611160 48 H 7.113938 9.933196 12.431484 6.284729 8.260914 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965272 2.252688 0.000000 9 N 7.608568 10.732303 12.732953 0.000000 10 C 3.230978 2.969157 4.488046 10.390815 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587276 2.425707 3.605244 10.452175 1.545800 13 C 4.669463 3.409326 4.386217 11.829861 1.533406 14 C 3.018709 5.376504 7.009927 10.085428 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296008 4.660024 12.929094 2.574573 17 C 5.495424 3.688845 4.700517 12.221410 2.546873 18 C 1.376535 5.988157 7.756278 6.861725 4.435828 19 C 6.849034 5.215010 5.202814 14.224125 3.864199 20 C 6.830135 4.713756 5.236721 13.573298 3.841973 21 C 6.059415 2.196954 1.323584 12.314936 3.594866 22 C 2.313965 6.459860 7.932409 7.769708 4.804973 23 C 7.391195 5.364035 5.450371 14.493995 4.329291 24 C 2.453225 6.715043 8.616117 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.778995 4.116809 26 C 3.743573 7.843607 9.629124 4.830630 6.819561 27 C 2.828296 6.593013 8.676331 4.831228 5.636786 28 C 4.877500 8.717826 10.571934 3.509220 7.924421 29 C 4.213395 7.606945 9.708306 3.509466 6.928199 30 C 5.069972 8.615944 10.612590 2.590977 7.976355 31 C 6.464264 9.754309 11.758152 1.162663 9.295598 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973354 2.730971 4.162088 9.480835 2.159808 34 H 4.067912 3.300848 3.916562 11.132222 2.193589 35 H 2.788836 5.287387 7.161663 9.302566 2.828823 36 H 4.057099 5.499156 6.959189 11.051057 2.764484 37 H 3.250453 6.381108 7.969305 10.119604 3.498866 38 H 3.788915 1.921114 4.050897 9.739340 1.932030 39 H 5.268638 3.537998 4.939613 11.520414 2.709143 40 H 7.581022 6.051585 5.757982 15.063250 4.726869 41 H 7.571759 5.289483 5.822743 13.982250 4.712028 42 H 6.410507 3.226026 2.152651 12.919208 4.004112 43 H 3.358015 7.318724 8.674580 7.741256 5.824137 44 H 7.105975 2.102384 2.149524 11.944734 4.950608 45 H 4.108460 8.207486 9.828099 5.631447 7.095208 46 H 2.446426 5.910043 8.071831 5.650440 4.878541 47 H 5.844301 9.637755 11.410740 3.492092 8.893824 48 H 4.842047 7.791482 9.956077 3.492745 7.269655 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449981 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938462 5.579235 7.045051 5.325976 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680400 8.326424 6.619287 4.728364 27 C 5.218688 5.878929 7.078317 5.346732 4.120639 28 C 7.360435 7.819843 9.434186 7.689397 5.975594 29 C 6.581060 7.144669 8.348173 6.620507 5.505771 30 C 7.542274 8.027885 9.448892 7.694522 6.305336 31 C 8.916431 9.353250 10.749413 8.998844 7.715493 32 H 1.094339 2.812402 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579397 34 H 2.762756 1.089947 2.829974 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943597 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615872 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821949 8.582127 6.943243 4.859594 46 H 4.565196 5.319199 6.248898 4.562730 3.713251 47 H 8.300201 8.702546 10.410472 8.673896 6.872184 48 H 7.043917 7.602988 8.609008 6.935618 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286224 6.826512 4.501792 4.967783 22 C 6.654403 7.289132 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797223 1.469654 9.267083 9.165124 25 C 4.877420 4.314684 7.252683 5.542758 5.040441 26 C 9.117275 9.143839 2.509713 10.483647 10.510478 27 C 8.133882 7.595247 2.481094 9.431005 8.962485 28 C 10.316540 10.141571 3.778457 11.674538 11.520302 29 C 9.454928 8.764043 3.760549 10.735080 10.120864 30 C 10.473377 9.976696 4.270777 11.794213 11.348875 31 C 11.819974 11.195625 5.699072 13.126106 12.557728 32 H 2.736681 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123770 4.787406 4.167560 5.117467 35 H 4.548035 3.839394 4.089586 5.566262 4.988455 36 H 3.346990 3.002520 5.342228 4.128557 3.842475 37 H 4.527347 4.630582 4.294436 5.488990 5.574075 38 H 4.015311 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781615 7.099774 4.361678 5.342918 43 H 7.572969 8.328512 2.219775 8.915373 9.581941 44 H 5.763276 4.862501 7.957092 6.323615 5.493068 45 H 9.229249 9.525600 2.744174 10.600411 10.868395 46 H 7.384652 6.650084 2.668756 8.634111 8.002310 47 H 11.240556 11.164884 4.653918 12.608465 12.543404 48 H 9.804368 8.857225 4.628126 11.028211 10.178716 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829465 2.537077 9.800742 0.000000 25 C 2.089262 7.654313 5.589871 7.957174 0.000000 26 C 8.832766 3.023224 11.093419 1.402930 9.031016 27 C 8.047387 3.775618 9.772209 1.402359 7.829121 28 C 9.883706 4.406632 12.200187 2.424391 9.869768 29 C 9.185809 4.956929 11.006874 2.425270 8.778242 30 C 10.048590 5.215271 12.166163 2.801318 9.758613 31 C 11.280655 6.619936 13.437489 4.229632 10.842382 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814180 6.125396 4.662885 3.870505 34 H 2.644239 4.596453 5.107484 6.057200 4.134350 35 H 6.395063 4.866624 5.723292 4.890089 6.515650 36 H 6.130174 5.780577 4.312120 6.390237 6.560754 37 H 6.992284 4.638622 5.929273 5.349256 7.579683 38 H 3.676278 5.656408 5.115815 5.627094 3.138941 39 H 4.673787 7.271878 3.372226 7.419979 4.258826 40 H 5.013292 8.508956 2.162165 9.982551 6.291769 41 H 5.752781 9.428329 2.144642 9.837121 5.505498 42 H 1.081205 6.933261 5.137601 8.217393 3.149046 43 H 7.602571 1.080620 9.816388 2.947119 8.460707 44 H 3.135031 8.473575 6.176470 8.521367 1.081467 45 H 8.944278 2.725135 11.329611 2.165027 9.367669 46 H 7.483566 4.041561 8.876603 2.146432 7.166156 47 H 10.711974 5.065678 13.185173 3.407463 10.756195 48 H 9.546105 5.899337 11.167654 3.408631 8.920564 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702567 5.025451 6.817161 6.259800 7.062600 34 H 7.053618 6.555571 8.283034 7.862054 8.645616 35 H 6.244835 4.653616 7.180615 5.842782 7.012826 36 H 7.699457 6.337517 8.754499 7.578659 8.706206 37 H 6.537405 5.502621 7.626084 6.756053 7.725653 38 H 6.922974 5.327175 7.787109 6.403085 7.564539 39 H 8.795961 7.039757 9.685866 8.116180 9.387707 40 H 11.140770 10.253876 12.380375 11.585395 12.589257 41 H 11.208760 9.502723 12.145384 10.583311 11.865246 42 H 9.154040 8.592029 10.284711 9.786191 10.577742 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592876 8.246434 10.320239 9.076152 10.086533 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382919 3.255849 0.000000 34 H 10.009839 2.600637 1.779359 0.000000 35 H 8.253060 3.058782 4.262313 4.741961 0.000000 36 H 9.983788 2.497216 4.715090 4.522287 1.776201 37 H 9.031907 2.474114 4.856189 4.871233 1.774238 38 H 8.735370 4.031689 2.595585 3.460929 3.485532 39 H 10.537994 4.316352 4.524811 4.583188 3.536930 40 H 13.947817 4.492464 6.144168 4.647942 6.436518 41 H 13.011058 5.802910 6.595920 6.117684 5.550421 42 H 11.855665 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653868 5.377224 5.923069 44 H 11.074517 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841228 5.856609 7.034451 6.728141 46 H 4.595268 5.568566 4.592396 6.086656 3.763702 47 H 2.674670 8.952494 7.678829 9.101147 8.210642 48 H 2.674656 8.044177 6.784518 8.412405 6.042093 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407471 0.000000 40 H 4.931359 6.133360 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506796 5.344430 4.653011 43 H 6.815866 5.598938 6.651001 8.332532 9.348819 44 H 7.244218 8.325857 3.662486 4.640542 7.107500 45 H 8.026965 6.782046 7.417679 9.289815 11.168914 46 H 5.484476 4.851488 4.468817 6.039693 9.508454 47 H 9.750034 8.557650 8.798339 10.735793 13.276501 48 H 7.809857 7.144092 6.524210 8.104409 11.935767 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473564 7.597253 0.000000 44 H 5.767379 4.166331 9.282265 0.000000 45 H 11.639416 9.143755 2.246337 10.010930 0.000000 46 H 8.494641 8.087893 4.795981 7.560255 4.296988 47 H 13.190846 11.066349 4.697614 11.212161 2.451832 48 H 10.536132 10.232550 6.345081 9.104595 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968597367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2517 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2256. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2784 2604. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000470 -0.000002888 -0.000001916 2 9 0.000000326 -0.000002232 -0.000000700 3 9 -0.000000109 0.000001165 -0.000000188 4 8 -0.000000181 0.000001371 0.000000577 5 7 0.000000021 -0.000001016 0.000002597 6 7 0.000000081 -0.000000171 -0.000001321 7 7 -0.000000278 0.000000299 0.000003556 8 7 -0.000000205 -0.000001074 0.000004812 9 7 -0.000000227 0.000002487 -0.000000058 10 6 -0.000000014 0.000000096 0.000000057 11 6 0.000000169 -0.000000398 -0.000001539 12 6 0.000000077 -0.000001282 0.000001207 13 6 -0.000000018 0.000000299 0.000000043 14 6 0.000000034 0.000001005 -0.000002645 15 6 0.000000172 -0.000000992 -0.000001506 16 6 0.000000105 -0.000000806 -0.000000399 17 6 -0.000000266 0.000001773 0.000000274 18 6 0.000000235 -0.000001070 -0.000001325 19 6 0.000000092 -0.000000565 -0.000000455 20 6 -0.000000248 0.000002072 0.000000265 21 6 -0.000000002 -0.000001845 0.000003574 22 6 0.000000367 -0.000002534 -0.000001709 23 6 -0.000000119 0.000000881 -0.000000135 24 6 0.000000103 -0.000000310 -0.000001063 25 6 -0.000000220 0.000000102 0.000004725 26 6 0.000000263 -0.000001131 -0.000001163 27 6 -0.000000101 0.000001257 -0.000000717 28 6 0.000000125 -0.000000404 -0.000001017 29 6 -0.000000114 0.000001985 -0.000000402 30 6 -0.000000014 0.000001148 -0.000000531 31 6 -0.000000462 0.000001790 -0.000000139 32 1 0.000000266 -0.000001274 -0.000001979 33 1 0.000000092 -0.000001413 0.000001335 34 1 0.000000232 -0.000002378 0.000000807 35 1 -0.000000099 0.000001916 -0.000002254 36 1 -0.000000013 0.000001431 -0.000002688 37 1 0.000000139 0.000000674 -0.000003796 38 1 -0.000000270 0.000001373 0.000001703 39 1 -0.000000358 0.000002676 0.000000617 40 1 0.000000219 -0.000001481 -0.000000756 41 1 -0.000000407 0.000003197 0.000000507 42 1 0.000000150 -0.000002920 0.000003172 43 1 0.000000519 -0.000003460 -0.000001844 44 1 -0.000000453 0.000001029 0.000005631 45 1 0.000000348 -0.000002350 -0.000001481 46 1 -0.000000198 0.000001883 -0.000000625 47 1 0.000000160 -0.000001083 -0.000000995 48 1 -0.000000390 0.000003166 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001525 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 0.000000028 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -1.96D-11 DEPred=-3.47D-12 R= 5.63D+00 Trust test= 5.63D+00 RLast= 5.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.16661407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46088 0.53912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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=-3.787314D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701372 2.561197 2 9 0 -3.564269 -1.136300 1.728143 3 9 0 -6.998723 -1.092929 -1.443940 4 8 0 -0.864810 0.296758 -1.249729 5 7 0 -2.135894 2.031928 0.742683 6 7 0 1.551022 -1.019909 0.226959 7 7 0 -1.833859 2.740145 -0.365696 8 7 0 -3.515694 3.729789 0.759754 9 7 0 8.659671 0.910924 -1.678114 10 6 0 -1.554962 -0.206876 -0.135087 11 6 0 -0.884064 -1.560070 0.255048 12 6 0 -1.434259 0.798759 1.032657 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801539 -2.504386 -0.945376 15 6 0 0.479744 -1.381697 0.865180 16 6 0 -3.962326 -0.899073 0.459795 17 6 0 -3.507828 -0.232050 -1.769786 18 6 0 2.650983 -0.965549 1.052781 19 6 0 -5.296978 -1.122474 0.166608 20 6 0 -4.838919 -0.442353 -2.115222 21 6 0 -3.140147 2.632425 1.397429 22 6 0 2.402170 -1.304273 2.359825 23 6 0 -5.712411 -0.884556 -1.134646 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691179 3.746061 -0.312324 26 6 0 5.110769 -0.517908 1.271245 27 6 0 4.033811 -0.223798 -0.869046 28 6 0 6.322883 -0.138949 0.720179 29 6 0 5.241065 0.156678 -1.431934 30 6 0 6.395030 0.201303 -0.638400 31 6 0 7.643427 0.592512 -1.211587 32 1 0 -1.525320 -2.012128 1.017946 33 1 0 -0.377112 1.029840 1.187023 34 1 0 -1.850472 0.392198 1.954319 35 1 0 -0.146616 -2.086714 -1.711479 36 1 0 -1.792528 -2.664960 -1.377570 37 1 0 -0.401289 -3.472330 -0.632995 38 1 0 -1.066616 1.250615 -1.305546 39 1 0 -2.801696 0.105742 -2.519909 40 1 0 -5.984013 -1.469546 0.929083 41 1 0 -5.197456 -0.269597 -3.123650 42 1 0 -3.552829 2.246295 2.319168 43 1 0 3.084787 -1.344042 3.196600 44 1 0 -2.712580 4.514154 -1.073340 45 1 0 5.075966 -0.779041 2.323670 46 1 0 3.135654 -0.260173 -1.475024 47 1 0 7.215961 -0.105111 1.334872 48 1 0 5.296522 0.420097 -2.482845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596231 4.267137 6.292363 0.000000 5 N 5.057327 3.612348 6.180061 2.931923 0.000000 6 N 2.560017 5.332289 8.711796 3.122573 4.813837 7 N 5.913829 4.733425 6.521571 2.773213 1.349556 8 N 7.137524 4.961750 6.344003 4.780263 2.187893 9 N 9.346055 12.853732 15.787829 9.553870 11.120302 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080691 6.375411 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388139 5.656431 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939218 3.806907 6.069617 4.199994 1.340827 22 C 1.710502 6.002136 10.143475 5.124972 5.859984 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635058 11.128192 5.189113 6.620373 25 C 7.055332 5.363137 6.576573 4.013981 2.087973 26 C 4.698443 8.709045 12.423473 6.536554 7.700335 27 C 4.972833 8.081391 11.081638 4.940889 6.763966 28 C 6.072931 9.988317 13.529917 7.465474 8.732932 29 C 6.289789 9.444141 12.303417 6.110199 7.916126 30 C 6.761423 10.323631 13.480228 7.286159 8.833756 31 C 8.185746 11.715087 14.740667 8.513461 10.076021 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258785 3.891394 7.434638 2.590950 2.072422 34 H 3.393682 2.307502 6.344939 3.353590 2.058699 35 H 4.382842 4.941118 6.928965 2.531788 5.190698 36 H 4.786444 3.888615 5.438764 3.106247 5.164699 37 H 3.829631 4.586552 7.060122 3.847238 5.932807 38 H 5.193103 4.597707 6.379753 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933468 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844864 3.433859 6.097999 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169391 6.683890 44 H 7.989772 6.364064 7.067372 4.607798 3.129209 45 H 4.428954 8.668100 12.652728 7.015650 7.900126 46 H 4.904740 7.477757 10.168582 4.045324 6.161264 47 H 6.771441 10.836576 14.517397 8.493557 9.611181 48 H 7.113938 9.933198 12.431477 6.284728 8.260922 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965280 2.252688 0.000000 9 N 7.608567 10.732318 12.732977 0.000000 10 C 3.230981 2.969158 4.488045 10.390819 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587285 2.425707 3.605244 10.452190 1.545800 13 C 4.669464 3.409328 4.386215 11.829863 1.533406 14 C 3.018705 5.376506 7.009925 10.085421 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296012 4.660024 12.929097 2.574573 17 C 5.495424 3.688846 4.700511 12.221408 2.546873 18 C 1.376535 5.988159 7.756286 6.861725 4.435829 19 C 6.849035 5.215014 5.202813 14.224126 3.864198 20 C 6.830134 4.713759 5.236715 13.573295 3.841973 21 C 6.059424 2.196954 1.323584 12.314960 3.594864 22 C 2.313965 6.459855 7.932410 7.769708 4.804972 23 C 7.391195 5.364039 5.450367 14.493993 4.329291 24 C 2.453225 6.715049 8.616130 5.392294 5.549642 25 C 6.403247 1.322767 1.352569 11.779014 4.116809 26 C 3.743573 7.843618 9.629145 4.830630 6.819566 27 C 2.828296 6.593017 8.676340 4.831227 5.636787 28 C 4.877500 8.717840 10.571958 3.509220 7.924426 29 C 4.213395 7.606952 9.708319 3.509466 6.928201 30 C 5.069972 8.615956 10.612611 2.590977 7.976359 31 C 6.464264 9.754322 11.758175 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973365 2.730969 4.162089 9.480854 2.159808 34 H 4.067922 3.300848 3.916562 11.132239 2.193589 35 H 2.788833 5.287389 7.161661 9.302560 2.828823 36 H 4.057096 5.499159 6.959186 11.051051 2.764485 37 H 3.250447 6.381109 7.969303 10.119593 3.498866 38 H 3.788915 1.921114 4.050896 9.739345 1.932030 39 H 5.268637 3.537997 4.939606 11.520411 2.709143 40 H 7.581023 6.051589 5.757982 15.063253 4.726869 41 H 7.571757 5.289484 5.822735 13.982245 4.712028 42 H 6.410517 3.226026 2.152651 12.919235 4.004109 43 H 3.358015 7.318716 8.674579 7.741256 5.824135 44 H 7.105979 2.102384 2.149524 11.944752 4.950609 45 H 4.108460 8.207499 9.828123 5.631447 7.095214 46 H 2.446427 5.910041 8.071832 5.650440 4.878540 47 H 5.844301 9.637772 11.410768 3.492092 8.893830 48 H 4.842047 7.791488 9.956087 3.492745 7.269656 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449987 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571904 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579245 7.045052 5.325972 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680414 8.326428 6.619282 4.728364 27 C 5.218688 5.878936 7.078316 5.346729 4.120639 28 C 7.360435 7.819858 9.434190 7.689391 5.975594 29 C 6.581059 7.144679 8.348173 6.620503 5.505771 30 C 7.542274 8.027899 9.448894 7.694517 6.305336 31 C 8.916430 9.353264 10.749415 8.998838 7.715492 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919239 6.387160 5.615875 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821964 8.582132 6.943237 4.859594 46 H 4.565196 5.319202 6.248894 4.562730 3.713251 47 H 8.300200 8.702564 10.410476 8.673889 6.872184 48 H 7.043917 7.602997 8.609007 6.935615 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286217 6.826521 4.501789 4.967776 22 C 6.654406 7.289131 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797222 1.469654 9.267085 9.165123 25 C 4.877423 4.314682 7.252687 5.542761 5.040440 26 C 9.117281 9.143840 2.509713 10.483651 10.510479 27 C 8.133882 7.595244 2.481094 9.431004 8.962481 28 C 10.316545 10.141571 3.778457 11.674542 11.520302 29 C 9.454928 8.764040 3.760549 10.735080 10.120860 30 C 10.473381 9.976695 4.270777 11.794214 11.348872 31 C 11.819977 11.195623 5.699072 13.126107 12.557725 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628905 5.466149 5.742812 34 H 2.891524 4.123769 4.787415 4.167559 5.117465 35 H 4.548029 3.839391 4.089584 5.566256 4.988450 36 H 3.346983 3.002522 5.342227 4.128550 3.842474 37 H 4.527343 4.630583 4.294433 5.488986 5.574075 38 H 4.015312 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781607 7.099786 4.361671 5.342908 43 H 7.572972 8.328510 2.219775 8.915376 9.581941 44 H 5.763280 4.862501 7.957093 6.323620 5.493068 45 H 9.229256 9.525603 2.744174 10.600417 10.868397 46 H 7.384650 6.650078 2.668756 8.634108 8.002303 47 H 11.240562 11.164885 4.653918 12.608470 12.543404 48 H 9.804367 8.857220 4.628125 11.028209 10.178710 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829479 2.537077 9.800742 0.000000 25 C 2.089262 7.654310 5.589872 7.957182 0.000000 26 C 8.832788 3.023224 11.093421 1.402930 9.031031 27 C 8.047397 3.775618 9.772206 1.402359 7.829126 28 C 9.883730 4.406632 12.200189 2.424391 9.869786 29 C 9.185823 4.956929 11.006871 2.425270 8.778251 30 C 10.048610 5.215271 12.166162 2.801318 9.758628 31 C 11.280678 6.619936 13.437487 4.229631 10.842399 32 H 4.931890 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662898 3.870504 34 H 2.644239 4.596457 5.107483 6.057212 4.134350 35 H 6.395062 4.866625 5.723286 4.890085 6.515650 36 H 6.130170 5.780578 4.312115 6.390234 6.560755 37 H 6.992282 4.638624 5.929271 5.349250 7.579683 38 H 3.676276 5.656401 5.115817 5.627094 3.138940 39 H 4.673780 7.271876 3.372226 7.419977 4.258822 40 H 5.013291 8.508960 2.162165 9.982554 6.291773 41 H 5.752774 9.428328 2.144642 9.837118 5.505496 42 H 1.081205 6.933268 5.137593 8.217410 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460701 44 H 3.135031 8.473569 6.176473 8.521373 1.081467 45 H 8.944302 2.725135 11.329615 2.165027 9.367687 46 H 7.483569 4.041561 8.876597 2.146432 7.166154 47 H 10.712002 5.065679 13.185176 3.407463 10.756216 48 H 9.546116 5.899337 11.167649 3.408630 8.920570 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702583 5.025462 6.817180 6.259813 7.062617 34 H 7.053635 6.555580 8.283052 7.862066 8.645631 35 H 6.244829 4.653613 7.180610 5.842778 7.012821 36 H 7.699452 6.337515 8.754494 7.578656 8.706201 37 H 6.537395 5.502617 7.626073 6.756046 7.725643 38 H 6.922977 5.327174 7.787113 6.403086 7.564542 39 H 8.795960 7.039752 9.685865 8.116175 9.387704 40 H 11.140776 10.253876 12.380380 11.585396 12.589260 41 H 11.208759 9.502717 12.145381 10.583305 11.865241 42 H 9.154065 8.592042 10.284738 9.786207 10.577765 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592889 8.246437 10.320255 9.076159 10.086546 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382937 3.255846 0.000000 34 H 10.009855 2.600635 1.779359 0.000000 35 H 8.253054 3.058782 4.262317 4.741962 0.000000 36 H 9.983783 2.497216 4.715091 4.522284 1.776201 37 H 9.031897 2.474115 4.856190 4.871233 1.774238 38 H 8.735375 4.031689 2.595584 3.460929 3.485534 39 H 10.537991 4.316356 4.524811 4.583187 3.536930 40 H 13.947820 4.492465 6.144168 4.647942 6.436511 41 H 13.011053 5.802914 6.595919 6.117682 5.550417 42 H 11.855690 4.892662 3.584229 2.543385 6.828131 43 H 6.630502 5.142563 4.653864 5.377227 5.923070 44 H 11.074532 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841228 5.856627 7.034470 6.728135 46 H 4.595268 5.568566 4.592402 6.086661 3.763703 47 H 2.674669 8.952494 7.678849 9.101167 8.210635 48 H 2.674656 8.044177 6.784530 8.412415 6.042090 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162301 4.703722 2.407471 0.000000 40 H 4.931350 6.133355 6.047615 4.950174 0.000000 41 H 4.514432 6.282044 4.762393 2.499009 4.299208 42 H 6.394134 7.165902 4.506794 5.344421 4.653006 43 H 6.815868 5.598940 6.650993 8.332529 9.348824 44 H 7.244220 8.325857 3.662486 4.640539 7.107506 45 H 8.026959 6.782035 7.417683 9.289815 11.168922 46 H 5.484476 4.851488 4.468812 6.039686 9.508451 47 H 9.750027 8.557637 8.798345 10.735793 13.276508 48 H 7.809855 7.144087 6.524210 8.104402 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473563 7.597259 0.000000 44 H 5.767379 4.166331 9.282257 0.000000 45 H 11.639417 9.143784 2.246337 10.010946 0.000000 46 H 8.494633 8.087898 4.795981 7.560251 4.296988 47 H 13.190845 11.066381 4.697615 11.212181 2.451832 48 H 10.536123 10.232563 6.345081 9.104599 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967265924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 4.90D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.92D-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 0.000000446 -0.000002903 -0.000001938 2 9 0.000000302 -0.000002226 -0.000000713 3 9 -0.000000127 0.000001162 -0.000000188 4 8 -0.000000191 0.000001347 0.000000559 5 7 -0.000000002 -0.000001038 0.000002709 6 7 0.000000095 -0.000000163 -0.000001245 7 7 -0.000000264 0.000000276 0.000003472 8 7 -0.000000104 -0.000001104 0.000004798 9 7 -0.000000295 0.000002477 -0.000000023 10 6 0.000000008 0.000000015 0.000000078 11 6 0.000000130 -0.000000358 -0.000001545 12 6 0.000000078 -0.000001291 0.000001207 13 6 -0.000000042 0.000000326 -0.000000001 14 6 0.000000035 0.000000998 -0.000002640 15 6 0.000000228 -0.000000976 -0.000001541 16 6 0.000000118 -0.000000816 -0.000000352 17 6 -0.000000237 0.000001761 0.000000308 18 6 0.000000198 -0.000001042 -0.000001362 19 6 0.000000093 -0.000000558 -0.000000454 20 6 -0.000000267 0.000002065 0.000000264 21 6 -0.000000002 -0.000001805 0.000003536 22 6 0.000000411 -0.000002558 -0.000001723 23 6 -0.000000093 0.000000902 -0.000000146 24 6 0.000000098 -0.000000324 -0.000001063 25 6 -0.000000331 0.000000165 0.000004776 26 6 0.000000187 -0.000001134 -0.000001184 27 6 -0.000000110 0.000001236 -0.000000695 28 6 0.000000090 -0.000000431 -0.000000886 29 6 -0.000000232 0.000001958 -0.000000427 30 6 -0.000000092 0.000001138 -0.000000533 31 6 -0.000000181 0.000001872 -0.000000269 32 1 0.000000266 -0.000001287 -0.000001981 33 1 0.000000094 -0.000001399 0.000001334 34 1 0.000000229 -0.000002379 0.000000813 35 1 -0.000000094 0.000001926 -0.000002254 36 1 -0.000000017 0.000001431 -0.000002691 37 1 0.000000141 0.000000675 -0.000003799 38 1 -0.000000267 0.000001397 0.000001680 39 1 -0.000000347 0.000002663 0.000000607 40 1 0.000000219 -0.000001476 -0.000000754 41 1 -0.000000407 0.000003195 0.000000508 42 1 0.000000159 -0.000002905 0.000003169 43 1 0.000000522 -0.000003464 -0.000001842 44 1 -0.000000449 0.000001009 0.000005634 45 1 0.000000365 -0.000002333 -0.000001468 46 1 -0.000000184 0.000001866 -0.000000612 47 1 0.000000189 -0.000001059 -0.000000988 48 1 -0.000000368 0.000003165 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000011 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.18D-12 DEPred=-3.79D-12 R=-8.40D-01 Trust test=-8.40D-01 RLast= 3.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-3.12872792D-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= 4.96231677D-04 Skip linear search -- no minimum in search direction. 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 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 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2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73050 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00000 0.00000 -0.98479 D11 1.10153 0.00000 0.00000 0.00000 0.00000 1.10153 D12 -3.12226 0.00000 0.00000 0.00000 0.00000 -3.12226 D13 2.11189 0.00000 0.00000 0.00001 0.00001 2.11189 D14 -2.08498 0.00000 0.00000 0.00001 0.00001 -2.08498 D15 -0.02559 0.00000 0.00000 0.00001 0.00001 -0.02558 D16 -0.00528 -0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13756 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00000 0.00000 -0.92398 D31 1.24451 0.00000 0.00000 0.00001 0.00001 1.24452 D32 -2.99043 0.00000 0.00000 0.00001 0.00001 -2.99043 D33 -2.99452 0.00000 0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 0.00000 0.00001 0.00001 -0.82601 D35 1.22222 0.00000 0.00000 0.00001 0.00001 1.22223 D36 1.17262 0.00000 0.00000 0.00000 0.00000 1.17263 D37 -2.94206 0.00000 0.00000 0.00001 0.00001 -2.94206 D38 -0.89382 0.00000 0.00000 0.00000 0.00000 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12694 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 D64 -1.25101 0.00000 0.00000 0.00001 0.00001 -1.25100 D65 -2.18515 0.00000 0.00000 0.00001 0.00001 -2.18513 D66 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D67 -0.12002 0.00000 0.00000 0.00001 0.00001 -0.12001 D68 2.99427 0.00000 0.00000 0.00001 0.00001 2.99428 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11892 -0.00000 0.00000 -0.00001 -0.00001 -3.11892 D90 0.02292 -0.00000 0.00000 -0.00000 -0.00000 0.02292 D91 0.02152 -0.00000 0.00000 -0.00000 -0.00000 0.02152 D92 -3.11982 0.00000 0.00000 -0.00000 -0.00000 -3.11983 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 -0.00000 -0.00000 -3.13984 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.693599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701400 2.561190 2 9 0 -3.564266 -1.136288 1.728149 3 9 0 -6.998731 -1.092917 -1.443922 4 8 0 -0.864811 0.296745 -1.249740 5 7 0 -2.135880 2.031927 0.742672 6 7 0 1.551019 -1.019913 0.226957 7 7 0 -1.833850 2.740137 -0.365712 8 7 0 -3.515670 3.729796 0.759749 9 7 0 8.659661 0.910961 -1.678098 10 6 0 -1.554960 -0.206883 -0.135093 11 6 0 -0.884067 -1.560078 0.255044 12 6 0 -1.434248 0.798756 1.032648 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801544 -2.504395 -0.945379 15 6 0 0.479741 -1.381709 0.865176 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507833 -0.232057 -1.769785 18 6 0 2.650979 -0.965559 1.052780 19 6 0 -5.296981 -1.122462 0.166621 20 6 0 -4.838926 -0.442355 -2.115215 21 6 0 -3.140124 2.632432 1.397425 22 6 0 2.402168 -1.304296 2.359821 23 6 0 -5.712417 -0.884549 -1.134633 24 6 0 3.947834 -0.566670 0.488034 25 6 0 -2.691164 3.746058 -0.312337 26 6 0 5.110764 -0.517909 1.271249 27 6 0 4.033807 -0.223791 -0.869041 28 6 0 6.322876 -0.138941 0.720186 29 6 0 5.241059 0.156695 -1.431926 30 6 0 6.395023 0.201321 -0.638391 31 6 0 7.643418 0.592540 -1.211574 32 1 0 -1.525324 -2.012133 1.017942 33 1 0 -0.377100 1.029832 1.187007 34 1 0 -1.850459 0.392200 1.954312 35 1 0 -0.146619 -2.086727 -1.711482 36 1 0 -1.792534 -2.664966 -1.377574 37 1 0 -0.401298 -3.472341 -0.632997 38 1 0 -1.066615 1.250603 -1.305560 39 1 0 -2.801702 0.105728 -2.519913 40 1 0 -5.984014 -1.469526 0.929100 41 1 0 -5.197466 -0.269603 -3.123642 42 1 0 -3.552800 2.246309 2.319169 43 1 0 3.084785 -1.344072 3.196595 44 1 0 -2.712567 4.514148 -1.073356 45 1 0 5.075962 -0.779049 2.323671 46 1 0 3.135650 -0.260166 -1.475020 47 1 0 7.215954 -0.105102 1.334879 48 1 0 5.296516 0.420121 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596240 4.267138 6.292363 0.000000 5 N 5.057338 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122573 4.813825 7 N 5.913844 4.733420 6.521567 2.773213 1.349556 8 N 7.137534 4.961747 6.344008 4.780266 2.187893 9 N 9.346055 12.853720 15.787830 9.553864 11.120269 10 C 3.849580 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655259 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080699 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388142 5.656422 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939227 3.806905 6.069623 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124980 5.859986 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128192 5.189113 6.620356 25 C 7.055346 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423472 6.536555 7.700318 27 C 4.972832 8.081383 11.081640 4.940885 6.763942 28 C 6.072931 9.988306 13.529916 7.465472 8.732910 29 C 6.289789 9.444132 12.303419 6.110193 7.916097 30 C 6.761423 10.323621 13.480229 7.286154 8.833728 31 C 8.185746 11.715076 14.740668 8.513455 10.075990 32 H 2.767334 2.329974 6.071566 3.302964 4.099142 33 H 3.258801 3.891393 7.434639 2.590949 2.072422 34 H 3.393689 2.307500 6.344940 3.353590 2.058698 35 H 4.382837 4.941124 6.928974 2.531786 5.190697 36 H 4.786439 3.888626 5.438771 3.106242 5.164700 37 H 3.829622 4.586558 7.060126 3.847236 5.932807 38 H 5.193116 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442310 42 H 5.844869 3.433861 6.098010 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169399 6.683894 44 H 7.989787 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668090 12.652726 7.015653 7.900113 46 H 4.904739 7.477751 10.168585 4.045317 6.161240 47 H 6.771441 10.836564 14.517395 8.493556 9.611159 48 H 7.113938 9.933189 12.431480 6.284719 8.260891 6 7 8 9 10 6 N 0.000000 7 N 5.093778 0.000000 8 N 6.965267 2.252688 0.000000 9 N 7.608567 10.732288 12.732934 0.000000 10 C 3.230976 2.969157 4.488047 10.390810 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587271 2.425707 3.605244 10.452164 1.545800 13 C 4.669462 3.409325 4.386218 11.829857 1.533406 14 C 3.018711 5.376504 7.009927 10.085432 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519583 4.296008 4.660025 12.929090 2.574573 17 C 5.495424 3.688845 4.700519 12.221407 2.546873 18 C 1.376535 5.988155 7.756274 6.861725 4.435827 19 C 6.849033 5.215009 5.202814 14.224121 3.864199 20 C 6.830135 4.713757 5.236723 13.573296 3.841973 21 C 6.059410 2.196954 1.323584 12.314919 3.594867 22 C 2.313965 6.459863 7.932410 7.769708 4.804974 23 C 7.391194 5.364035 5.450373 14.493993 4.329291 24 C 2.453224 6.715037 8.616109 5.392294 5.549637 25 C 6.403237 1.322767 1.352568 11.778977 4.116809 26 C 3.743573 7.843607 9.629122 4.830630 6.819562 27 C 2.828296 6.592997 8.676313 4.831228 5.636779 28 C 4.877500 8.717823 10.571929 3.509220 7.924419 29 C 4.213395 7.606926 9.708285 3.509466 6.928192 30 C 5.069972 8.615933 10.612576 2.590977 7.976351 31 C 6.464264 9.754295 11.758135 1.162663 9.295594 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973348 2.730971 4.162088 9.480823 2.159808 34 H 4.067907 3.300848 3.916562 11.132211 2.193589 35 H 2.788837 5.287387 7.161664 9.302570 2.828823 36 H 4.057100 5.499156 6.959190 11.051060 2.764484 37 H 3.250456 6.381108 7.969306 10.119612 3.498866 38 H 3.788913 1.921114 4.050897 9.739332 1.932030 39 H 5.268638 3.537998 4.939615 11.520412 2.709143 40 H 7.581021 6.051584 5.757982 15.063247 4.726869 41 H 7.571759 5.289483 5.822745 13.982249 4.712028 42 H 6.410501 3.226026 2.152651 12.919191 4.004112 43 H 3.358015 7.318728 8.674582 7.741256 5.824138 44 H 7.105971 2.102384 2.149524 11.944716 4.950609 45 H 4.108460 8.207494 9.828106 5.631447 7.095211 46 H 2.446426 5.910018 8.071806 5.650440 4.878532 47 H 5.844301 9.637756 11.410739 3.492092 8.893824 48 H 4.842047 7.791457 9.956049 3.492745 7.269646 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832725 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579229 7.045049 5.325978 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680399 8.326425 6.619287 4.728364 27 C 5.218688 5.878916 7.078313 5.346737 4.120639 28 C 7.360435 7.819839 9.434185 7.689398 5.975594 29 C 6.581059 7.144655 8.348168 6.620512 5.505771 30 C 7.542274 8.027876 9.448889 7.694526 6.305336 31 C 8.916431 9.353240 10.749410 8.998848 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607372 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919246 6.387165 5.615871 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821953 8.582129 6.943241 4.859594 46 H 4.565196 5.319181 6.248891 4.562739 3.713250 47 H 8.300200 8.702545 10.410472 8.673895 6.872183 48 H 7.043917 7.602971 8.609002 6.935625 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286225 6.826508 4.501793 4.967785 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797222 1.469654 9.267081 9.165124 25 C 4.877420 4.314685 7.252681 5.542758 5.040442 26 C 9.117275 9.143840 2.509713 10.483646 10.510479 27 C 8.133877 7.595244 2.481094 9.431002 8.962483 28 C 10.316539 10.141571 3.778457 11.674537 11.520303 29 C 9.454923 8.764040 3.760549 10.735077 10.120861 30 C 10.473374 9.976694 4.270777 11.794210 11.348874 31 C 11.819970 11.195623 5.699072 13.126103 12.557726 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167559 5.117467 35 H 4.548037 3.839396 4.089586 5.566265 4.988457 36 H 3.346992 3.002520 5.342229 4.128560 3.842475 37 H 4.527348 4.630582 4.294438 5.488991 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781618 7.099769 4.361680 5.342921 43 H 7.572968 8.328513 2.219775 8.915372 9.581942 44 H 5.763276 4.862502 7.957090 6.323615 5.493068 45 H 9.229250 9.525603 2.744174 10.600412 10.868398 46 H 7.384646 6.650078 2.668756 8.634107 8.002306 47 H 11.240555 11.164885 4.653918 12.608464 12.543405 48 H 9.804362 8.857219 4.628125 11.028206 10.178712 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829457 2.537077 9.800742 0.000000 25 C 2.089262 7.654315 5.589872 7.957167 0.000000 26 C 8.832765 3.023224 11.093419 1.402930 9.031016 27 C 8.047370 3.775618 9.772206 1.402359 7.829103 28 C 9.883700 4.406632 12.200187 2.424391 9.869764 29 C 9.185790 4.956929 11.006871 2.425270 8.778221 30 C 10.048576 5.215271 12.166161 2.801318 9.758600 31 C 11.280639 6.619936 13.437487 4.229632 10.842366 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814181 6.125396 4.662878 3.870505 34 H 2.644239 4.596452 5.107484 6.057194 4.134350 35 H 6.395064 4.866623 5.723294 4.890090 6.515650 36 H 6.130175 5.780577 4.312121 6.390239 6.560754 37 H 6.992284 4.638621 5.929274 5.349260 7.579683 38 H 3.676278 5.656411 5.115815 5.627091 3.138941 39 H 4.673789 7.271880 3.372226 7.419979 4.258828 40 H 5.013293 8.508955 2.162165 9.982549 6.291768 41 H 5.752784 9.428330 2.144642 9.837121 5.505500 42 H 1.081205 6.933260 5.137604 8.217385 3.149046 43 H 7.602572 1.080620 9.816388 2.947119 8.460710 44 H 3.135031 8.473578 6.176470 8.521361 1.081467 45 H 8.944283 2.725135 11.329612 2.165027 9.367677 46 H 7.483543 4.041561 8.876599 2.146432 7.166131 47 H 10.711972 5.065679 13.185173 3.407463 10.756195 48 H 9.546079 5.899337 11.167650 3.408630 8.920535 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702565 5.025435 6.817157 6.259784 7.062589 34 H 7.053616 6.555559 8.283030 7.862042 8.645607 35 H 6.244834 4.653622 7.180616 5.842787 7.012829 36 H 7.699457 6.337522 8.754500 7.578664 8.706209 37 H 6.537404 5.502631 7.626085 6.756063 7.725659 38 H 6.922976 5.327165 7.787108 6.403074 7.564532 39 H 8.795962 7.039754 9.685867 8.116176 9.387706 40 H 11.140769 10.253872 12.380373 11.585392 12.589254 41 H 11.208761 9.502721 12.145384 10.583309 11.865245 42 H 9.154037 8.592013 10.284704 9.786172 10.577728 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592877 8.246415 10.320235 9.076130 10.086519 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382907 3.255849 0.000000 34 H 10.009829 2.600638 1.779359 0.000000 35 H 8.253064 3.058782 4.262312 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031914 2.474114 4.856189 4.871233 1.774238 38 H 8.735363 4.031689 2.595585 3.460929 3.485532 39 H 10.537992 4.316351 4.524812 4.583188 3.536931 40 H 13.947814 4.492464 6.144168 4.647942 6.436520 41 H 13.011057 5.802909 6.595920 6.117684 5.550422 42 H 11.855649 4.892666 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653871 5.377224 5.923068 44 H 11.074500 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856615 7.034455 6.728137 46 H 4.595268 5.568566 4.592374 6.086640 3.763712 47 H 2.674670 8.952494 7.678828 9.101145 8.210641 48 H 2.674656 8.044178 6.784497 8.412390 6.042101 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703718 2.407471 0.000000 40 H 4.931362 6.133362 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394143 7.165906 4.506796 5.344432 4.653013 43 H 6.815865 5.598936 6.651005 8.332533 9.348818 44 H 7.244217 8.325857 3.662486 4.640543 7.107500 45 H 8.026963 6.782042 7.417685 9.289818 11.168914 46 H 5.484483 4.851502 4.468800 6.039688 9.508450 47 H 9.750033 8.557649 8.798341 10.735795 13.276500 48 H 7.809864 7.144106 6.524194 8.104403 11.935762 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473565 7.597253 0.000000 44 H 5.767380 4.166331 9.282269 0.000000 45 H 11.639419 9.143760 2.246337 10.010939 0.000000 46 H 8.494637 8.087871 4.795981 7.560228 4.296988 47 H 13.190848 11.066346 4.697615 11.212163 2.451832 48 H 10.536128 10.232526 6.345081 9.104565 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970372142 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2397 710. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000420 -0.000002894 -0.000001863 2 9 0.000000305 -0.000002230 -0.000000753 3 9 -0.000000110 0.000001158 -0.000000190 4 8 -0.000000184 0.000001350 0.000000581 5 7 -0.000000006 -0.000001092 0.000002721 6 7 0.000000140 -0.000000203 -0.000001225 7 7 -0.000000173 0.000000348 0.000003413 8 7 -0.000000082 -0.000001191 0.000004744 9 7 -0.000000261 0.000002470 -0.000000047 10 6 0.000000006 0.000000083 -0.000000012 11 6 0.000000163 -0.000000426 -0.000001523 12 6 0.000000094 -0.000001308 0.000001198 13 6 -0.000000006 0.000000318 0.000000062 14 6 0.000000028 0.000001005 -0.000002640 15 6 0.000000242 -0.000000951 -0.000001578 16 6 0.000000121 -0.000000833 -0.000000278 17 6 -0.000000295 0.000001778 0.000000225 18 6 0.000000169 -0.000001042 -0.000001451 19 6 0.000000096 -0.000000570 -0.000000459 20 6 -0.000000253 0.000002074 0.000000272 21 6 -0.000000116 -0.000001695 0.000003554 22 6 0.000000422 -0.000002520 -0.000001728 23 6 -0.000000104 0.000000896 -0.000000166 24 6 0.000000074 -0.000000310 -0.000001076 25 6 -0.000000372 0.000000180 0.000004855 26 6 0.000000178 -0.000001142 -0.000001158 27 6 -0.000000088 0.000001243 -0.000000655 28 6 0.000000136 -0.000000421 -0.000000899 29 6 -0.000000225 0.000001960 -0.000000440 30 6 -0.000000114 0.000001127 -0.000000566 31 6 -0.000000258 0.000001856 -0.000000218 32 1 0.000000249 -0.000001274 -0.000001978 33 1 0.000000114 -0.000001400 0.000001335 34 1 0.000000213 -0.000002389 0.000000838 35 1 -0.000000094 0.000001924 -0.000002258 36 1 -0.000000019 0.000001432 -0.000002690 37 1 0.000000138 0.000000681 -0.000003796 38 1 -0.000000278 0.000001389 0.000001699 39 1 -0.000000347 0.000002685 0.000000619 40 1 0.000000217 -0.000001488 -0.000000755 41 1 -0.000000403 0.000003199 0.000000520 42 1 0.000000164 -0.000002938 0.000003155 43 1 0.000000518 -0.000003460 -0.000001830 44 1 -0.000000429 0.000000993 0.000005643 45 1 0.000000358 -0.000002328 -0.000001481 46 1 -0.000000173 0.000001873 -0.000000621 47 1 0.000000193 -0.000001067 -0.000000984 48 1 -0.000000366 0.000003151 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001524 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 0.000000029 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= 4.09D-12 DEPred=-1.69D-12 R=-2.42D+00 Trust test=-2.42D+00 RLast= 3.60D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.96329468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231677D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10890 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81054 D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 -0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00001 -0.00001 -0.98479 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D101 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-1.325312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701327 2.561201 2 9 0 -3.564273 -1.136334 1.728127 3 9 0 -6.998710 -1.092946 -1.443975 4 8 0 -0.864809 0.296791 -1.249709 5 7 0 -2.135922 2.031927 0.742713 6 7 0 1.551030 -1.019901 0.226953 7 7 0 -1.833880 2.740162 -0.365652 8 7 0 -3.515740 3.729774 0.759790 9 7 0 8.659698 0.910841 -1.678141 10 6 0 -1.554965 -0.206862 -0.135077 11 6 0 -0.884058 -1.560055 0.255047 12 6 0 -1.434280 0.798761 1.032680 13 6 0 -3.029953 -0.450565 -0.476179 14 6 0 -0.801528 -2.504360 -0.945385 15 6 0 0.479749 -1.381677 0.865178 16 6 0 -3.962326 -0.899091 0.459781 17 6 0 -3.507822 -0.232028 -1.769787 18 6 0 2.650988 -0.965530 1.052777 19 6 0 -5.296974 -1.122501 0.166583 20 6 0 -4.838909 -0.442338 -2.115234 21 6 0 -3.140191 2.632405 1.397456 22 6 0 2.402172 -1.304232 2.359826 23 6 0 -5.712403 -0.884566 -1.134670 24 6 0 3.947847 -0.566666 0.488024 25 6 0 -2.691212 3.746068 -0.312277 26 6 0 5.110767 -0.517848 1.271252 27 6 0 4.033837 -0.223872 -0.869072 28 6 0 6.322885 -0.138911 0.720181 29 6 0 5.241095 0.156582 -1.431965 30 6 0 6.395049 0.201263 -0.638417 31 6 0 7.643450 0.592448 -1.211609 32 1 0 -1.525311 -2.012122 1.017941 33 1 0 -0.377136 1.029849 1.187057 34 1 0 -1.850497 0.392186 1.954333 35 1 0 -0.146609 -2.086678 -1.711486 36 1 0 -1.792517 -2.664938 -1.377578 37 1 0 -0.401270 -3.472304 -0.633012 38 1 0 -1.066621 1.250648 -1.305514 39 1 0 -2.801690 0.105784 -2.519902 40 1 0 -5.984010 -1.469592 0.929048 41 1 0 -5.197443 -0.269568 -3.123661 42 1 0 -3.552880 2.246258 2.319184 43 1 0 3.084787 -1.343994 3.196603 44 1 0 -2.712611 4.514171 -1.073283 45 1 0 5.075950 -0.778916 2.323692 46 1 0 3.135689 -0.260290 -1.475061 47 1 0 7.215953 -0.105028 1.334885 48 1 0 5.296565 0.419940 -2.482890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744363 4.675411 0.000000 4 O 4.596212 4.267137 6.292365 0.000000 5 N 5.057300 3.612354 6.180060 2.931922 0.000000 6 N 2.560017 5.332298 8.711796 3.122577 4.813863 7 N 5.913798 4.733434 6.521577 2.773214 1.349556 8 N 7.137498 4.961758 6.343996 4.780260 2.187893 9 N 9.346055 12.853756 15.787835 9.553892 11.120377 10 C 3.849562 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087565 6.363477 2.390091 3.835012 12 C 3.655224 2.960593 6.377716 2.405321 1.448130 13 C 5.008285 2.369545 4.135253 2.417589 2.906502 14 C 3.917935 4.080676 6.375402 2.818345 5.020775 15 C 1.747012 4.142341 7.832171 3.016262 4.302258 16 C 5.222215 1.350345 3.589080 3.734581 3.465064 17 C 6.249060 3.613359 3.610212 2.745114 3.649693 18 C 2.535368 6.254178 9.968284 4.388135 5.656448 19 C 6.530145 2.332566 2.343219 4.864603 4.502731 20 C 7.395747 4.108254 2.353428 4.133874 4.647148 21 C 5.939196 3.806913 6.069608 4.199992 1.340827 22 C 1.710502 6.002142 10.143478 5.124957 5.859976 23 C 7.489819 3.587959 1.339283 4.990791 4.982139 24 C 3.975890 7.635072 11.128194 5.189117 6.620408 25 C 7.055302 5.363146 6.576575 4.013980 2.087973 26 C 4.698442 8.709051 12.423471 6.536543 7.700338 27 C 4.972834 8.081417 11.081647 4.940922 6.764053 28 C 6.072931 9.988328 13.529917 7.465470 8.732952 29 C 6.289790 9.444169 12.303427 6.110233 7.916220 30 C 6.761423 10.323652 13.480233 7.286175 8.833817 31 C 8.185746 11.715110 14.740672 8.513480 10.076091 32 H 2.767339 2.329964 6.071575 3.302965 4.099137 33 H 3.258751 3.891394 7.434637 2.590951 2.072421 34 H 3.393665 2.307504 6.344936 3.353590 2.058699 35 H 4.382852 4.941105 6.928951 2.531793 5.190700 36 H 4.786454 3.888593 5.438752 3.106257 5.164698 37 H 3.829652 4.586536 7.060115 3.847241 5.932807 38 H 5.193078 4.597709 6.379756 0.976568 2.439065 39 H 6.457729 4.491118 4.495504 2.324087 3.846808 40 H 6.933472 2.569963 2.608202 5.837234 5.206066 41 H 8.351479 5.192145 2.596894 4.754385 5.442301 42 H 5.844846 3.433862 6.097983 4.874745 2.130485 43 H 2.445342 6.812455 11.102923 6.169374 6.683878 44 H 7.989740 6.364074 7.067377 4.607796 3.129209 45 H 4.428953 8.668097 12.652721 7.015623 7.900091 46 H 4.904742 7.477791 10.168596 4.045382 6.161385 47 H 6.771439 10.836582 14.517393 8.493545 9.611182 48 H 7.113939 9.933232 12.431491 6.284778 8.261046 6 7 8 9 10 6 N 0.000000 7 N 5.093807 0.000000 8 N 6.965306 2.252688 0.000000 9 N 7.608568 10.732391 12.733075 0.000000 10 C 3.230991 2.969160 4.488043 10.390844 0.000000 11 C 2.494435 4.447392 5.929824 10.046184 1.559950 12 C 3.587311 2.425706 3.605244 10.452248 1.545800 13 C 4.669469 3.409332 4.386210 11.829881 1.533406 14 C 3.018695 5.376509 7.009921 10.085401 2.550052 15 C 1.298405 4.884402 6.488603 8.867676 2.553578 16 C 5.519592 4.296019 4.660025 12.929116 2.574573 17 C 5.495426 3.688847 4.700499 12.221420 2.546874 18 C 1.376535 5.988167 7.756305 6.861725 4.435833 19 C 6.849039 5.215022 5.202812 14.224141 3.864198 20 C 6.830134 4.713760 5.236702 13.573302 3.841973 21 C 6.059452 2.196954 1.323584 12.315049 3.594862 22 C 2.313965 6.459838 7.932404 7.769708 4.804966 23 C 7.391196 5.364044 5.450361 14.494003 4.329290 24 C 2.453225 6.715076 8.616170 5.392294 5.549653 25 C 6.403268 1.322767 1.352569 11.779102 4.116808 26 C 3.743574 7.843609 9.629149 4.830630 6.819564 27 C 2.828297 6.593105 8.676441 4.831227 5.636820 28 C 4.877501 8.717850 10.571984 3.509220 7.924430 29 C 4.213396 7.607049 9.708433 3.509466 6.928235 30 C 5.069973 8.616013 10.612687 2.590977 7.976380 31 C 6.464265 9.754389 11.758264 1.162663 9.295626 32 H 3.327767 4.959208 6.082583 10.933754 2.142264 33 H 2.973398 2.730967 4.162090 9.480922 2.159808 34 H 4.067950 3.300848 3.916563 11.132298 2.193589 35 H 2.788824 5.287394 7.161660 9.302541 2.828823 36 H 4.057089 5.499165 6.959180 11.051032 2.764485 37 H 3.250430 6.381112 7.969300 10.119555 3.498866 38 H 3.788924 1.921114 4.050893 9.739384 1.932030 39 H 5.268638 3.537993 4.939590 11.520420 2.709144 40 H 7.581027 6.051599 5.757986 15.063269 4.726868 41 H 7.571756 5.289484 5.822718 13.982247 4.712028 42 H 6.410547 3.226026 2.152651 12.919326 4.004105 43 H 3.358015 7.318694 8.674569 7.741255 5.824127 44 H 7.105997 2.102384 2.149524 11.944842 4.950609 45 H 4.108461 8.207450 9.828084 5.631446 7.095197 46 H 2.446428 5.910171 8.071969 5.650439 4.878591 47 H 5.844302 9.637760 11.410771 3.492093 8.893827 48 H 4.842048 7.791622 9.956240 3.492745 7.269702 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066612 0.000000 15 C 1.504675 2.906178 3.870945 2.486006 0.000000 16 C 3.155079 3.098699 1.395176 3.813400 4.486565 17 C 3.570399 3.635372 1.396259 3.628659 4.915838 18 C 3.672381 4.450005 5.905590 4.275572 2.218705 19 C 4.435438 4.400202 2.450311 4.832706 5.824580 20 C 4.744299 4.800124 2.441083 4.681979 6.168738 21 C 4.896116 2.530898 3.609344 6.111023 5.431403 22 C 3.910863 4.571899 6.187056 4.756934 2.436326 23 C 5.069567 5.082650 2.795979 5.174578 6.526044 24 C 4.938462 5.579277 7.045060 5.325963 3.582484 25 C 5.634057 3.474969 4.213471 6.560456 6.142895 26 C 6.169019 6.680420 8.326426 6.619285 4.728364 27 C 5.218689 5.879008 7.078339 5.346700 4.120640 28 C 7.360436 7.819877 9.434192 7.689389 5.975594 29 C 6.581060 7.144753 8.348197 6.620473 5.505772 30 C 7.542275 8.027948 9.448908 7.694501 6.305337 31 C 8.916431 9.353319 10.749432 8.998820 7.715493 32 H 1.094339 2.812395 2.633402 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149464 2.579402 34 H 2.762757 1.089947 2.829971 4.230683 3.124563 35 H 2.165274 4.185009 3.537870 1.091003 2.743820 36 H 2.170605 4.234961 2.692066 1.092994 3.440916 37 H 2.162968 4.699323 4.008177 1.093023 2.718729 38 H 3.220051 2.409674 2.727012 3.781541 3.745971 39 H 3.762004 3.869220 2.130359 3.645902 4.943597 40 H 5.145092 5.084900 3.426300 5.607349 6.464672 41 H 5.629059 5.707705 3.426358 5.391034 7.026957 42 H 5.086383 2.870332 3.919229 6.387153 5.615883 43 H 4.944812 5.449397 7.188713 5.797064 3.496167 44 H 6.481071 4.457968 5.010573 7.275189 6.979242 45 H 6.356978 6.821940 8.582119 6.943254 4.859594 46 H 4.565197 5.319302 6.248929 4.562684 3.713253 47 H 8.300201 8.702568 10.410473 8.673894 6.872184 48 H 7.043918 7.603092 8.609040 6.935574 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640179 6.814385 0.000000 19 C 1.384617 2.782721 7.998755 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286205 6.826543 4.501786 4.967763 22 C 6.654408 7.289127 1.372955 8.007509 8.555833 23 C 2.367541 2.385237 8.645102 1.386525 1.385663 24 C 7.917205 7.797224 1.469654 9.267092 9.165124 25 C 4.877428 4.314676 7.252698 5.542767 5.040436 26 C 9.117283 9.143834 2.509713 10.483653 10.510473 27 C 8.133904 7.595260 2.481095 9.431021 8.962492 28 C 10.316552 10.141569 3.778458 11.674547 11.520299 29 C 9.454952 8.764058 3.760550 10.735098 10.120872 30 C 10.473396 9.976703 4.270777 11.794226 11.348877 31 C 11.819995 11.195633 5.699072 13.126121 12.557731 32 H 2.736681 3.856231 4.305582 3.967579 4.822960 33 H 4.135617 4.487367 3.628926 5.466149 5.742811 34 H 2.891523 4.123766 4.787438 4.167558 5.117462 35 H 4.548017 3.839386 4.089581 5.566241 4.988441 36 H 3.346965 3.002525 5.342223 4.128531 3.842473 37 H 4.527332 4.630585 4.294425 5.488975 5.574075 38 H 4.015315 2.893673 4.928854 5.069003 4.213313 39 H 3.351918 1.084164 6.606319 3.866824 2.148128 40 H 2.152414 3.866107 8.650582 1.083440 3.410889 41 H 3.842247 2.165456 8.917671 3.400456 1.084122 42 H 3.676717 4.781591 7.099813 4.361662 5.342890 43 H 7.572974 8.328505 2.219776 8.915380 9.581939 44 H 5.763287 4.862497 7.957100 6.323628 5.493067 45 H 9.229249 9.525587 2.744174 10.600412 10.868384 46 H 7.384680 6.650106 2.668757 8.634131 8.002323 47 H 11.240564 11.164877 4.653918 12.608471 12.543397 48 H 9.804398 8.857247 4.628126 11.028232 10.178729 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039545 8.844996 0.000000 24 C 7.829521 2.537077 9.800746 0.000000 25 C 2.089262 7.654295 5.589874 7.957214 0.000000 26 C 8.832798 3.023223 11.093419 1.402930 9.031025 27 C 8.047493 3.775618 9.772218 1.402359 7.829222 28 C 9.883759 4.406631 12.200189 2.424391 9.869801 29 C 9.185928 4.956929 11.006884 2.425270 8.778360 30 C 10.048682 5.215270 12.166169 2.801318 9.758695 31 C 11.280760 6.619935 13.437496 4.229631 10.842479 32 H 4.931886 4.210331 4.841163 5.685562 6.023749 33 H 3.201082 3.814168 6.125395 4.662937 3.870503 34 H 2.644240 4.596461 5.107480 6.057248 4.134350 35 H 6.395060 4.866631 5.723273 4.890077 6.515652 36 H 6.130162 5.780582 4.312104 6.390226 6.560756 37 H 6.992278 4.638632 5.929265 5.349231 7.579683 38 H 3.676274 5.656382 5.115820 5.627104 3.138938 39 H 4.673766 7.271869 3.372226 7.419977 4.258812 40 H 5.013291 8.508967 2.162165 9.982562 6.291781 41 H 5.752758 9.428325 2.144642 9.837116 5.505489 42 H 1.081205 6.933273 5.137577 8.217457 3.149046 43 H 7.602567 1.080620 9.816392 2.947119 8.460682 44 H 3.135031 8.473551 6.176478 8.521401 1.081467 45 H 8.944272 2.725133 11.329607 2.165027 9.367637 46 H 7.483696 4.041562 8.876616 2.146432 7.166292 47 H 10.712011 5.065677 13.185172 3.407463 10.756207 48 H 9.546252 5.899338 11.167668 3.408630 8.920721 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137001 8.074141 7.515954 8.388962 33 H 5.702590 5.025551 6.817202 6.259904 7.062676 34 H 7.053648 6.555648 8.283077 7.862137 8.645683 35 H 6.244834 4.653583 7.180609 5.842748 7.012805 36 H 7.699456 6.337490 8.754493 7.578630 8.706187 37 H 6.537399 5.502564 7.626067 6.755992 7.725612 38 H 6.922963 5.327228 7.787111 6.403144 7.564571 39 H 8.795950 7.039768 9.685859 8.116193 9.387710 40 H 11.140780 10.253892 12.380387 11.585414 12.589273 41 H 11.208750 9.502725 12.145375 10.583313 11.865242 42 H 9.154082 8.592135 10.284773 9.786310 10.577840 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592877 8.246533 10.320265 9.076270 10.086612 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788813 0.000000 33 H 8.383002 3.255840 0.000000 34 H 10.009911 2.600629 1.779359 0.000000 35 H 8.253037 3.058782 4.262327 4.741965 0.000000 36 H 9.983766 2.497215 4.715094 4.522279 1.776201 37 H 9.031861 2.474115 4.856194 4.871232 1.774237 38 H 8.735410 4.031688 2.595583 3.460928 3.485539 39 H 10.537999 4.316365 4.524810 4.583184 3.536931 40 H 13.947834 4.492464 6.144168 4.647941 6.436495 41 H 13.011055 5.802923 6.595918 6.117678 5.550410 42 H 11.855775 4.892655 3.584231 2.543385 6.828127 43 H 6.630501 5.142564 4.653850 5.377228 5.923077 44 H 11.074613 6.955243 4.764880 5.186565 7.110758 45 H 4.579416 6.841230 5.856596 7.034456 6.728152 46 H 4.595267 5.568563 4.592524 6.086750 3.763652 47 H 2.674670 8.952495 7.678854 9.101179 8.210642 48 H 2.674656 8.044174 6.784643 8.412504 6.042048 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982956 4.816766 0.000000 39 H 3.162315 4.703731 2.407471 0.000000 40 H 4.931328 6.133341 6.047618 4.950174 0.000000 41 H 4.514435 6.282047 4.762395 2.499009 4.299208 42 H 6.394121 7.165895 4.506790 5.344405 4.653000 43 H 6.815872 5.598951 6.650971 8.332520 9.348832 44 H 7.244224 8.325859 3.662485 4.640530 7.107517 45 H 8.026974 6.782063 7.417644 9.289796 11.168920 46 H 5.484437 4.851409 4.468903 6.039716 9.508473 47 H 9.750032 8.557644 8.798329 10.735781 13.276512 48 H 7.809818 7.144015 6.524295 8.104431 11.935787 41 42 43 44 45 41 H 0.000000 42 H 6.217598 0.000000 43 H 10.473560 7.597263 0.000000 44 H 5.767374 4.166331 9.282233 0.000000 45 H 11.639402 9.143763 2.246334 10.010889 0.000000 46 H 8.494649 8.088018 4.795982 7.560391 4.296988 47 H 13.190834 11.066398 4.697613 11.212165 2.451832 48 H 10.536138 10.232694 6.345082 9.104758 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760318 0.0623261 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3958393831 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000003 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2907 1148. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000433 -0.000002850 -0.000002087 2 9 0.000000256 -0.000002236 -0.000000609 3 9 -0.000000135 0.000001165 -0.000000180 4 8 -0.000000248 0.000001250 0.000000564 5 7 0.000000014 -0.000000967 0.000002793 6 7 0.000000019 -0.000000153 -0.000001215 7 7 -0.000000336 0.000000191 0.000003533 8 7 -0.000000019 -0.000001066 0.000004851 9 7 -0.000000394 0.000002450 0.000000036 10 6 0.000000076 -0.000000126 0.000000209 11 6 0.000000084 -0.000000272 -0.000001603 12 6 0.000000109 -0.000001227 0.000001191 13 6 -0.000000095 0.000000377 -0.000000212 14 6 0.000000043 0.000000972 -0.000002651 15 6 0.000000213 -0.000001002 -0.000001529 16 6 0.000000077 -0.000000804 -0.000000436 17 6 -0.000000129 0.000001758 0.000000460 18 6 0.000000159 -0.000001030 -0.000001261 19 6 0.000000064 -0.000000540 -0.000000499 20 6 -0.000000324 0.000002032 0.000000299 21 6 0.000000059 -0.000001933 0.000003446 22 6 0.000000477 -0.000002622 -0.000001658 23 6 -0.000000042 0.000000909 -0.000000115 24 6 0.000000187 -0.000000337 -0.000001014 25 6 -0.000000395 0.000000202 0.000004727 26 6 0.000000214 -0.000001101 -0.000001289 27 6 -0.000000168 0.000001230 -0.000000746 28 6 -0.000000035 -0.000000434 -0.000000974 29 6 -0.000000124 0.000001968 -0.000000309 30 6 -0.000000035 0.000001138 -0.000000486 31 6 -0.000000093 0.000001910 -0.000000342 32 1 0.000000317 -0.000001320 -0.000001971 33 1 0.000000071 -0.000001399 0.000001340 34 1 0.000000237 -0.000002370 0.000000781 35 1 -0.000000094 0.000001942 -0.000002246 36 1 -0.000000009 0.000001433 -0.000002690 37 1 0.000000152 0.000000667 -0.000003813 38 1 -0.000000254 0.000001457 0.000001638 39 1 -0.000000319 0.000002642 0.000000607 40 1 0.000000236 -0.000001468 -0.000000761 41 1 -0.000000414 0.000003194 0.000000498 42 1 0.000000137 -0.000002860 0.000003172 43 1 0.000000560 -0.000003448 -0.000001867 44 1 -0.000000463 0.000001061 0.000005596 45 1 0.000000334 -0.000002380 -0.000001413 46 1 -0.000000216 0.000001876 -0.000000595 47 1 0.000000181 -0.000001067 -0.000001014 48 1 -0.000000367 0.000003189 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005596 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000172 RMS 0.000000052 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 DE= 1.55D-11 DEPred=-1.33D-11 R=-1.17D+00 Trust test=-1.17D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-5.78244426D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22580 0.77420 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.654275D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701352 2.561202 2 9 0 -3.564272 -1.136311 1.728138 3 9 0 -6.998718 -1.092937 -1.443954 4 8 0 -0.864809 0.296768 -1.249721 5 7 0 -2.135904 2.031928 0.742691 6 7 0 1.551025 -1.019906 0.226959 7 7 0 -1.833865 2.740151 -0.365683 8 7 0 -3.515711 3.729784 0.759761 9 7 0 8.659679 0.910896 -1.678125 10 6 0 -1.554963 -0.206872 -0.135082 11 6 0 -0.884061 -1.560065 0.255050 12 6 0 -1.434267 0.798761 1.032665 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801535 -2.504378 -0.945375 15 6 0 0.479746 -1.381689 0.865182 16 6 0 -3.962327 -0.899079 0.459791 17 6 0 -3.507825 -0.232044 -1.769786 18 6 0 2.650985 -0.965542 1.052781 19 6 0 -5.296977 -1.122484 0.166599 20 6 0 -4.838914 -0.442350 -2.115227 21 6 0 -3.140164 2.632419 1.397434 22 6 0 2.402171 -1.304255 2.359828 23 6 0 -5.712407 -0.884561 -1.134655 24 6 0 3.947841 -0.566668 0.488029 25 6 0 -2.691190 3.746063 -0.312312 26 6 0 5.110772 -0.517901 1.271244 27 6 0 4.033817 -0.223810 -0.869051 28 6 0 6.322886 -0.138950 0.720175 29 6 0 5.241072 0.156659 -1.431942 30 6 0 6.395036 0.201290 -0.638407 31 6 0 7.643434 0.592490 -1.211596 32 1 0 -1.525316 -2.012125 1.017948 33 1 0 -0.377121 1.029844 1.187035 34 1 0 -1.850482 0.392196 1.954324 35 1 0 -0.146613 -2.086703 -1.711478 36 1 0 -1.792523 -2.664954 -1.377568 37 1 0 -0.401281 -3.472322 -0.632996 38 1 0 -1.066617 1.250625 -1.305535 39 1 0 -2.801692 0.105754 -2.519907 40 1 0 -5.984012 -1.469562 0.929071 41 1 0 -5.197450 -0.269591 -3.123654 42 1 0 -3.552850 2.246284 2.319169 43 1 0 3.084787 -1.344019 3.196603 44 1 0 -2.712589 4.514159 -1.073325 45 1 0 5.075967 -0.779024 2.323671 46 1 0 3.135660 -0.260189 -1.475030 47 1 0 7.215964 -0.105107 1.334869 48 1 0 5.296531 0.420067 -2.482855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596223 4.267138 6.292364 0.000000 5 N 5.057317 3.612351 6.180061 2.931923 0.000000 6 N 2.560017 5.332293 8.711795 3.122574 4.813847 7 N 5.913817 4.733429 6.521574 2.773214 1.349556 8 N 7.137515 4.961753 6.344000 4.780262 2.187893 9 N 9.346055 12.853741 15.787829 9.553876 11.120327 10 C 3.849570 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087569 6.363477 2.390091 3.835012 12 C 3.655239 2.960592 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917927 4.080686 6.375408 2.818341 5.020775 15 C 1.747011 4.142340 7.832171 3.016266 4.302256 16 C 5.222217 1.350345 3.589080 3.734581 3.465062 17 C 6.249063 3.613359 3.610212 2.745113 3.649696 18 C 2.535368 6.254173 9.968283 4.388137 5.656437 19 C 6.530145 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647151 21 C 5.939211 3.806909 6.069613 4.199993 1.340827 22 C 1.710502 6.002140 10.143477 5.124966 5.859981 23 C 7.489819 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635064 11.128192 5.189114 6.620386 25 C 7.055321 5.363141 6.576574 4.013981 2.087973 26 C 4.698443 8.709051 12.423474 6.536552 7.700345 27 C 4.972833 8.081398 11.081638 4.940895 6.763987 28 C 6.072931 9.988324 13.529918 7.465474 8.732947 29 C 6.289789 9.444149 12.303417 6.110206 7.916151 30 C 6.761423 10.323639 13.480229 7.286163 8.833777 31 C 8.185746 11.715096 14.740667 8.513466 10.076045 32 H 2.767337 2.329970 6.071572 3.302965 4.099140 33 H 3.258772 3.891394 7.434638 2.590950 2.072422 34 H 3.393677 2.307502 6.344938 3.353590 2.058699 35 H 4.382846 4.941113 6.928959 2.531790 5.190698 36 H 4.786448 3.888606 5.438759 3.106251 5.164699 37 H 3.829639 4.586547 7.060120 3.847239 5.932807 38 H 5.193093 4.597708 6.379754 0.976568 2.439066 39 H 6.457732 4.491118 4.495504 2.324086 3.846812 40 H 6.933471 2.569963 2.608202 5.837234 5.206064 41 H 8.351480 5.192145 2.596894 4.754383 5.442304 42 H 5.844859 3.433860 6.097991 4.874747 2.130485 43 H 2.445343 6.812453 11.102922 6.169384 6.683885 44 H 7.989760 6.364069 7.067375 4.607797 3.129209 45 H 4.428954 8.668105 12.652729 7.015645 7.900129 46 H 4.904740 7.477765 10.168582 4.045333 6.161289 47 H 6.771440 10.836583 14.517398 8.493556 9.611193 48 H 7.113938 9.933207 12.431477 6.284738 8.260952 6 7 8 9 10 6 N 0.000000 7 N 5.093794 0.000000 8 N 6.965289 2.252688 0.000000 9 N 7.608568 10.732341 12.733010 0.000000 10 C 3.230984 2.969159 4.488044 10.390827 0.000000 11 C 2.494435 4.447392 5.929824 10.046183 1.559950 12 C 3.587294 2.425707 3.605244 10.452210 1.545800 13 C 4.669466 3.409330 4.386213 11.829868 1.533406 14 C 3.018702 5.376507 7.009923 10.085414 2.550052 15 C 1.298405 4.884402 6.488601 8.867675 2.553578 16 C 5.519588 4.296016 4.660025 12.929103 2.574573 17 C 5.495424 3.688847 4.700507 12.221410 2.546873 18 C 1.376535 5.988161 7.756293 6.861725 4.435831 19 C 6.849036 5.215018 5.202813 14.224130 3.864198 20 C 6.830133 4.713760 5.236710 13.573295 3.841973 21 C 6.059435 2.196954 1.323584 12.314991 3.594863 22 C 2.313965 6.459848 7.932408 7.769708 4.804970 23 C 7.391195 5.364042 5.450365 14.493995 4.329291 24 C 2.453225 6.715058 8.616145 5.392294 5.549646 25 C 6.403254 1.322767 1.352568 11.779042 4.116809 26 C 3.743573 7.843623 9.629156 4.830630 6.819568 27 C 2.828297 6.593037 8.676365 4.831227 5.636795 28 C 4.877500 8.717850 10.571976 3.509220 7.924429 29 C 4.213396 7.606975 9.708349 3.509466 6.928209 30 C 5.069972 8.615974 10.612637 2.590977 7.976366 31 C 6.464264 9.754344 11.758205 1.162663 9.295610 32 H 3.327768 4.959209 6.082586 10.933754 2.142264 33 H 2.973377 2.730968 4.162089 9.480878 2.159808 34 H 4.067933 3.300848 3.916563 11.132260 2.193589 35 H 2.788829 5.287391 7.161660 9.302553 2.828823 36 H 4.057093 5.499162 6.959184 11.051044 2.764485 37 H 3.250441 6.381110 7.969302 10.119580 3.498866 38 H 3.788918 1.921114 4.050894 9.739356 1.932030 39 H 5.268636 3.537996 4.939599 11.520411 2.709143 40 H 7.581025 6.051594 5.757984 15.063258 4.726869 41 H 7.571756 5.289485 5.822728 13.982243 4.712028 42 H 6.410529 3.226026 2.152651 12.919268 4.004107 43 H 3.358015 7.318707 8.674575 7.741255 5.824132 44 H 7.105985 2.102384 2.149524 11.944779 4.950609 45 H 4.108460 8.207497 9.828128 5.631447 7.095213 46 H 2.446427 5.910066 8.071860 5.650440 4.878550 47 H 5.844301 9.637779 11.410784 3.492092 8.893833 48 H 4.842048 7.791518 9.956123 3.492745 7.269666 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066615 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813408 4.486564 17 C 3.570398 3.635373 1.396259 3.628658 4.915838 18 C 3.672381 4.449994 5.905588 4.275574 2.218705 19 C 4.435440 4.400202 2.450311 4.832714 5.824580 20 C 4.744297 4.800125 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609347 6.111025 5.431400 22 C 3.910863 4.571903 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174583 6.526043 24 C 4.938461 5.579257 7.045055 5.325968 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142895 26 C 6.169018 6.680423 8.326429 6.619279 4.728363 27 C 5.218688 5.878955 7.078321 5.346722 4.120639 28 C 7.360435 7.819871 9.434192 7.689387 5.975594 29 C 6.581059 7.144700 8.348178 6.620495 5.505771 30 C 7.542274 8.027916 9.448898 7.694511 6.305336 31 C 8.916430 9.353284 10.749420 8.998831 7.715492 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124558 35 H 2.165274 4.185006 3.537874 1.091003 2.743819 36 H 2.170606 4.234961 2.692070 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718729 38 H 3.220051 2.409674 2.727011 3.781538 3.745974 39 H 3.762000 3.869222 2.130359 3.645898 4.943596 40 H 5.145094 5.084899 3.426300 5.607358 6.464671 41 H 5.629057 5.707706 3.426358 5.391034 7.026957 42 H 5.086385 2.870333 3.919235 6.387157 5.615879 43 H 4.944812 5.449402 7.188715 5.797061 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979243 45 H 6.356977 6.821968 8.582131 6.943236 4.859593 46 H 4.565197 5.319224 6.248900 4.562721 3.713251 47 H 8.300200 8.702574 10.410478 8.673886 6.872183 48 H 7.043917 7.603021 8.609013 6.935606 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640176 6.814385 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286212 6.826530 4.501788 4.967771 22 C 6.654408 7.289130 1.372955 8.007508 8.555835 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917200 7.797222 1.469654 9.267088 9.165122 25 C 4.877426 4.314680 7.252691 5.542764 5.040439 26 C 9.117284 9.143839 2.509713 10.483654 10.510478 27 C 8.133887 7.595245 2.481094 9.431007 8.962481 28 C 10.316550 10.141571 3.778457 11.674545 11.520301 29 C 9.454934 8.764042 3.760549 10.735083 10.120860 30 C 10.473386 9.976696 4.270777 11.794218 11.348872 31 C 11.819983 11.195625 5.699072 13.126112 12.557725 32 H 2.736682 3.856227 4.305582 3.967579 4.822956 33 H 4.135617 4.487367 3.628914 5.466149 5.742812 34 H 2.891523 4.123768 4.787425 4.167558 5.117464 35 H 4.548024 3.839389 4.089583 5.566250 4.988446 36 H 3.346976 3.002523 5.342225 4.128543 3.842474 37 H 4.527339 4.630584 4.294429 5.488982 5.574076 38 H 4.015313 2.893672 4.928855 5.069001 4.213311 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650579 1.083440 3.410888 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676720 4.781600 7.099798 4.361667 5.342900 43 H 7.572974 8.328508 2.219775 8.915379 9.581941 44 H 5.763284 4.862500 7.957095 6.323624 5.493069 45 H 9.229258 9.525601 2.744173 10.600419 10.868396 46 H 7.384655 6.650081 2.668757 8.634111 8.002304 47 H 11.240566 11.164885 4.653918 12.608473 12.543404 48 H 9.804374 8.857223 4.628125 11.028213 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039550 8.844995 0.000000 24 C 7.829495 2.537077 9.800743 0.000000 25 C 2.089262 7.654304 5.589874 7.957193 0.000000 26 C 8.832802 3.023224 11.093422 1.402930 9.031038 27 C 8.047422 3.775618 9.772207 1.402359 7.829148 28 C 9.883749 4.406631 12.200190 2.424391 9.869798 29 C 9.185852 4.956929 11.006872 2.425270 8.778278 30 C 10.048636 5.215270 12.166163 2.801318 9.758650 31 C 11.280707 6.619936 13.437489 4.229631 10.842425 32 H 4.931889 4.210330 4.841160 5.685562 6.023751 33 H 3.201081 3.814175 6.125396 4.662913 3.870504 34 H 2.644240 4.596460 5.107481 6.057227 4.134350 35 H 6.395060 4.866627 5.723280 4.890082 6.515650 36 H 6.130167 5.780579 4.312111 6.390231 6.560756 37 H 6.992281 4.638626 5.929269 5.349242 7.579683 38 H 3.676275 5.656394 5.115818 5.627096 3.138939 39 H 4.673774 7.271873 3.372226 7.419975 4.258818 40 H 5.013291 8.508964 2.162165 9.982557 6.291777 41 H 5.752767 9.428327 2.144642 9.837116 5.505494 42 H 1.081205 6.933272 5.137585 8.217429 3.149046 43 H 7.602571 1.080620 9.816391 2.947119 8.460693 44 H 3.135031 8.473562 6.176476 8.521382 1.081467 45 H 8.944309 2.725134 11.329615 2.165027 9.367686 46 H 7.483596 4.041561 8.876599 2.146432 7.166181 47 H 10.712019 5.065678 13.185177 3.407463 10.756226 48 H 9.546149 5.899337 11.167650 3.408630 8.920604 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702594 5.025486 6.817194 6.259839 7.062638 34 H 7.053647 6.555600 8.283067 7.862087 8.645650 35 H 6.244827 4.653606 7.180606 5.842770 7.012815 36 H 7.699450 6.337509 8.754490 7.578649 8.706196 37 H 6.537389 5.502604 7.626065 6.756032 7.725632 38 H 6.922977 5.327185 7.787116 6.403099 7.564551 39 H 8.795957 7.039753 9.685863 8.116176 9.387704 40 H 11.140780 10.253879 12.380384 11.585400 12.589264 41 H 11.208756 9.502716 12.145379 10.583303 11.865239 42 H 9.154082 8.592067 10.284760 9.786237 10.577792 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592894 8.246458 10.320265 9.076185 10.086567 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382960 3.255843 0.000000 34 H 10.009876 2.600633 1.779359 0.000000 35 H 8.253048 3.058782 4.262321 4.741963 0.000000 36 H 9.983776 2.497215 4.715092 4.522282 1.776201 37 H 9.031884 2.474115 4.856192 4.871233 1.774238 38 H 8.735385 4.031689 2.595584 3.460928 3.485535 39 H 10.537991 4.316359 4.524810 4.583185 3.536929 40 H 13.947825 4.492465 6.144168 4.647941 6.436504 41 H 13.011051 5.802918 6.595919 6.117681 5.550413 42 H 11.855721 4.892659 3.584230 2.543385 6.828129 43 H 6.630501 5.142564 4.653859 5.377229 5.923073 44 H 11.074557 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841227 5.856630 7.034478 6.728135 46 H 4.595268 5.568565 4.592430 6.086682 3.763693 47 H 2.674670 8.952493 7.678861 9.101180 8.210633 48 H 2.674656 8.044176 6.784559 8.412439 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982950 4.816763 0.000000 39 H 3.162307 4.703725 2.407471 0.000000 40 H 4.931341 6.133350 6.047616 4.950174 0.000000 41 H 4.514433 6.282046 4.762394 2.499009 4.299208 42 H 6.394129 7.165900 4.506792 5.344414 4.653003 43 H 6.815870 5.598944 6.650984 8.332525 9.348829 44 H 7.244222 8.325858 3.662485 4.640536 7.107511 45 H 8.026959 6.782033 7.417678 9.289811 11.168925 46 H 5.484468 4.851472 4.468828 6.039689 9.508455 47 H 9.750025 8.557631 8.798345 10.735790 13.276512 48 H 7.809847 7.144070 6.524228 8.104405 11.935769 41 42 43 44 45 41 H 0.000000 42 H 6.217609 0.000000 43 H 10.473562 7.597262 0.000000 44 H 5.767378 4.166331 9.282247 0.000000 45 H 11.639414 9.143795 2.246336 10.010943 0.000000 46 H 8.494632 8.087925 4.795981 7.560277 4.296988 47 H 13.190842 11.066401 4.697614 11.212189 2.451832 48 H 10.536122 10.232597 6.345081 9.104634 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964496216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2717 1894. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000481 -0.000002886 -0.000001994 2 9 0.000000284 -0.000002222 -0.000000739 3 9 -0.000000200 0.000001150 -0.000000209 4 8 -0.000000213 0.000001360 0.000000566 5 7 -0.000000196 -0.000000835 0.000002775 6 7 0.000000050 -0.000000190 -0.000001282 7 7 -0.000000243 0.000000177 0.000003585 8 7 -0.000000300 -0.000001093 0.000005022 9 7 -0.000000395 0.000002427 0.000000018 10 6 -0.000000073 -0.000000034 0.000000172 11 6 0.000000081 -0.000000320 -0.000001574 12 6 0.000000077 -0.000001281 0.000001244 13 6 -0.000000139 0.000000309 -0.000000068 14 6 0.000000039 0.000001005 -0.000002640 15 6 0.000000179 -0.000000982 -0.000001520 16 6 0.000000225 -0.000000768 -0.000000474 17 6 -0.000000084 0.000001751 0.000000512 18 6 0.000000245 -0.000001024 -0.000001325 19 6 0.000000124 -0.000000575 -0.000000401 20 6 -0.000000240 0.000002090 0.000000196 21 6 0.000000217 -0.000002064 0.000003527 22 6 0.000000385 -0.000002585 -0.000001655 23 6 -0.000000112 0.000000883 -0.000000078 24 6 0.000000115 -0.000000304 -0.000001129 25 6 -0.000000150 0.000000152 0.000004540 26 6 0.000000128 -0.000001129 -0.000001168 27 6 -0.000000108 0.000001212 -0.000000679 28 6 0.000000082 -0.000000453 -0.000000712 29 6 -0.000000398 0.000001916 -0.000000495 30 6 -0.000000256 0.000001099 -0.000000501 31 6 0.000000225 0.000002010 -0.000000443 32 1 0.000000298 -0.000001289 -0.000001994 33 1 0.000000048 -0.000001395 0.000001334 34 1 0.000000272 -0.000002344 0.000000750 35 1 -0.000000104 0.000001912 -0.000002247 36 1 0.000000007 0.000001431 -0.000002686 37 1 0.000000145 0.000000670 -0.000003807 38 1 -0.000000233 0.000001401 0.000001638 39 1 -0.000000377 0.000002656 0.000000598 40 1 0.000000212 -0.000001482 -0.000000764 41 1 -0.000000430 0.000003202 0.000000478 42 1 0.000000174 -0.000002844 0.000003085 43 1 0.000000519 -0.000003462 -0.000001845 44 1 -0.000000471 0.000001079 0.000005592 45 1 0.000000387 -0.000002305 -0.000001457 46 1 -0.000000167 0.000001849 -0.000000603 47 1 0.000000223 -0.000001032 -0.000000984 48 1 -0.000000332 0.000003154 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005592 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000051 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 DE= -1.18D-11 DEPred=-2.65D-11 R= 4.45D-01 Trust test= 4.45D-01 RLast= 9.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-3.54386875D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43254 0.56746 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D105 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000021 0.000004 NO Predicted change in Energy=-1.168836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701386 2.561188 2 9 0 -3.564267 -1.136301 1.728143 3 9 0 -6.998728 -1.092921 -1.443933 4 8 0 -0.864813 0.296758 -1.249734 5 7 0 -2.135890 2.031925 0.742686 6 7 0 1.551022 -1.019910 0.226953 7 7 0 -1.833861 2.740143 -0.365694 8 7 0 -3.515685 3.729791 0.759770 9 7 0 8.659673 0.910928 -1.678105 10 6 0 -1.554962 -0.206877 -0.135090 11 6 0 -0.884064 -1.560073 0.255039 12 6 0 -1.434255 0.798756 1.032656 13 6 0 -3.029956 -0.450569 -0.476177 14 6 0 -0.801540 -2.504384 -0.945388 15 6 0 0.479743 -1.381703 0.865172 16 6 0 -3.962326 -0.899071 0.459796 17 6 0 -3.507832 -0.232047 -1.769785 18 6 0 2.650981 -0.965553 1.052777 19 6 0 -5.296980 -1.122470 0.166612 20 6 0 -4.838924 -0.442348 -2.115219 21 6 0 -3.140137 2.632424 1.397441 22 6 0 2.402169 -1.304284 2.359819 23 6 0 -5.712415 -0.884550 -1.134641 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691178 3.746061 -0.312315 26 6 0 5.110759 -0.517871 1.271255 27 6 0 4.033820 -0.223833 -0.869055 28 6 0 6.322873 -0.138912 0.720192 29 6 0 5.241075 0.156643 -1.431941 30 6 0 6.395031 0.201305 -0.638396 31 6 0 7.643429 0.592515 -1.211580 32 1 0 -1.525321 -2.012133 1.017936 33 1 0 -0.377107 1.029835 1.187018 34 1 0 -1.850466 0.392193 1.954317 35 1 0 -0.146616 -2.086709 -1.711489 36 1 0 -1.792529 -2.664955 -1.377583 37 1 0 -0.401290 -3.472330 -0.633011 38 1 0 -1.066619 1.250616 -1.305549 39 1 0 -2.801701 0.105744 -2.519910 40 1 0 -5.984013 -1.469542 0.929088 41 1 0 -5.197463 -0.269590 -3.123645 42 1 0 -3.552813 2.246295 2.319182 43 1 0 3.084785 -1.344060 3.196593 44 1 0 -2.712583 4.514155 -1.073329 45 1 0 5.075948 -0.778973 2.323687 46 1 0 3.135670 -0.260236 -1.475042 47 1 0 7.215945 -0.105044 1.334893 48 1 0 5.296540 0.420035 -2.482858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057328 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122575 4.813834 7 N 5.913833 4.733421 6.521566 2.773213 1.349556 8 N 7.137523 4.961749 6.344007 4.780266 2.187893 9 N 9.346056 12.853730 15.787836 9.553876 11.120299 10 C 3.849575 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655249 2.960590 6.377718 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080696 6.375415 2.818337 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968283 4.388142 5.656427 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395746 4.108254 2.353428 4.133872 4.647154 21 C 5.939217 3.806907 6.069623 4.199997 1.340827 22 C 1.710502 6.002132 10.143473 5.124976 5.859982 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128194 5.189116 6.620368 25 C 7.055334 5.363134 6.576571 4.013983 2.087973 26 C 4.698442 8.709035 12.423470 6.536549 7.700310 27 C 4.972833 8.081396 11.081648 4.940904 6.763984 28 C 6.072931 9.988308 13.529916 7.465470 8.732910 29 C 6.289789 9.444146 12.303428 6.110213 7.916142 30 C 6.761423 10.323629 13.480233 7.286164 8.833752 31 C 8.185746 11.715085 14.740673 8.513466 10.076018 32 H 2.767335 2.329974 6.071568 3.302964 4.099142 33 H 3.258789 3.891394 7.434639 2.590950 2.072422 34 H 3.393680 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941122 6.928971 2.531786 5.190697 36 H 4.786443 3.888621 5.438768 3.106244 5.164700 37 H 3.829630 4.586556 7.060125 3.847236 5.932807 38 H 5.193108 4.597706 6.379751 0.976568 2.439068 39 H 6.457734 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442309 42 H 5.844859 3.433862 6.098009 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169395 6.683890 44 H 7.989775 6.364061 7.067368 4.607799 3.129209 45 H 4.428953 8.668084 12.652720 7.015638 7.900084 46 H 4.904741 7.477770 10.168596 4.045352 6.161304 47 H 6.771440 10.836563 14.517392 8.493549 9.611147 48 H 7.113938 9.933207 12.431493 6.284748 8.260953 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608568 10.732321 12.732972 0.000000 10 C 3.230980 2.969157 4.488047 10.390821 0.000000 11 C 2.494436 4.447390 5.929826 10.046185 1.559950 12 C 3.587280 2.425707 3.605244 10.452186 1.545800 13 C 4.669464 3.409325 4.386218 11.829866 1.533406 14 C 3.018707 5.376504 7.009927 10.085424 2.550051 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296008 4.660025 12.929099 2.574573 17 C 5.495425 3.688844 4.700518 12.221415 2.546873 18 C 1.376535 5.988159 7.756280 6.861726 4.435829 19 C 6.849035 5.215010 5.202815 14.224129 3.864198 20 C 6.830135 4.713755 5.236722 13.573303 3.841973 21 C 6.059419 2.196954 1.323584 12.314953 3.594867 22 C 2.313965 6.459858 7.932406 7.769708 4.804972 23 C 7.391196 5.364034 5.450372 14.493999 4.329291 24 C 2.453225 6.715049 8.616123 5.392294 5.549642 25 C 6.403245 1.322767 1.352568 11.779015 4.116809 26 C 3.743574 7.843597 9.629112 4.830630 6.819558 27 C 2.828297 6.593043 8.676362 4.831228 5.636797 28 C 4.877500 8.717822 10.571928 3.509220 7.924419 29 C 4.213396 7.606975 9.708338 3.509467 6.928210 30 C 5.069973 8.615958 10.612605 2.590977 7.976360 31 C 6.464265 9.754325 11.758170 1.162663 9.295604 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973359 2.730971 4.162088 9.480848 2.159808 34 H 4.067916 3.300848 3.916562 11.132233 2.193589 35 H 2.788834 5.287387 7.161663 9.302563 2.828823 36 H 4.057097 5.499156 6.959190 11.051054 2.764484 37 H 3.250450 6.381108 7.969306 10.119597 3.498866 38 H 3.788918 1.921114 4.050898 9.739351 1.932030 39 H 5.268639 3.537996 4.939613 11.520419 2.709143 40 H 7.581023 6.051584 5.757983 15.063255 4.726869 41 H 7.571759 5.289481 5.822743 13.982255 4.712028 42 H 6.410511 3.226026 2.152651 12.919224 4.004112 43 H 3.358015 7.318721 8.674576 7.741256 5.824135 44 H 7.105979 2.102384 2.149524 11.944756 4.950609 45 H 4.108461 8.207461 9.828070 5.631447 7.095199 46 H 2.446427 5.910090 8.071879 5.650440 4.878560 47 H 5.844302 9.637742 11.410723 3.492092 8.893819 48 H 4.842048 7.791528 9.956125 3.492745 7.269671 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813416 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672382 4.449983 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609354 6.111029 5.431396 22 C 3.910863 4.571902 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579240 7.045053 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680393 8.326422 6.619292 4.728364 27 C 5.218689 5.878949 7.078326 5.346723 4.120640 28 C 7.360436 7.819840 9.434185 7.689400 5.975594 29 C 6.581060 7.144689 8.348182 6.620498 5.505772 30 C 7.542275 8.027894 9.448896 7.694520 6.305337 31 C 8.916432 9.353261 10.749418 8.998841 7.715493 32 H 1.094339 2.812402 2.633397 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829974 4.230685 3.124551 35 H 2.165274 4.185003 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781535 3.745980 39 H 3.761997 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607369 6.464669 41 H 5.629055 5.707708 3.426358 5.391034 7.026957 42 H 5.086388 2.870332 3.919246 6.387164 5.615872 43 H 4.944812 5.449404 7.188715 5.797058 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821931 8.582119 6.943253 4.859594 46 H 4.565197 5.319232 6.248912 4.562713 3.713252 47 H 8.300201 8.702537 10.410468 8.673902 6.872184 48 H 7.043918 7.603017 8.609022 6.935605 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826513 4.501793 4.967784 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797224 1.469654 9.267085 9.165125 25 C 4.877420 4.314683 7.252685 5.542758 5.040441 26 C 9.117273 9.143836 2.509713 10.483645 10.510476 27 C 8.133889 7.595255 2.481095 9.431012 8.962492 28 C 10.316539 10.141570 3.778457 11.674537 11.520301 29 C 9.454936 8.764052 3.760550 10.735088 10.120871 30 C 10.473381 9.976700 4.270777 11.794216 11.348878 31 C 11.819979 11.195630 5.699072 13.126110 12.557732 32 H 2.736681 3.856221 4.305582 3.967577 4.822950 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167560 5.117466 35 H 4.548034 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294435 5.488990 5.574076 38 H 4.015311 2.893670 4.928860 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781616 7.099776 4.361680 5.342919 43 H 7.572968 8.328511 2.219776 8.915372 9.581941 44 H 5.763277 4.862500 7.957094 6.323615 5.493067 45 H 9.229243 9.525593 2.744174 10.600405 10.868389 46 H 7.384664 6.650097 2.668757 8.634122 8.002321 47 H 11.240552 11.164880 4.653918 12.608462 12.543400 48 H 9.804380 8.857237 4.628126 11.028222 10.178727 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829470 2.537077 9.800744 0.000000 25 C 2.089262 7.654310 5.589871 7.957180 0.000000 26 C 8.832756 3.023224 11.093417 1.402930 9.031005 27 C 8.047414 3.775618 9.772215 1.402359 7.829152 28 C 9.883701 4.406631 12.200186 2.424391 9.869762 29 C 9.185838 4.956929 11.006881 2.425270 8.778276 30 C 10.048603 5.215271 12.166166 2.801318 9.758628 31 C 11.280670 6.619936 13.437493 4.229632 10.842400 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662891 3.870505 34 H 2.644239 4.596451 5.107484 6.057205 4.134350 35 H 6.395064 4.866626 5.723291 4.890087 6.515650 36 H 6.130174 5.780578 4.312119 6.390236 6.560754 37 H 6.992284 4.638624 5.929273 5.349253 7.579683 38 H 3.676279 5.656406 5.115815 5.627097 3.138941 39 H 4.673787 7.271877 3.372226 7.419981 4.258826 40 H 5.013293 8.508956 2.162165 9.982553 6.291769 41 H 5.752782 9.428328 2.144642 9.837122 5.505497 42 H 1.081205 6.933258 5.137603 8.217399 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460704 44 H 3.135031 8.473572 6.176469 8.521374 1.081467 45 H 8.944251 2.725134 11.329605 2.165027 9.367641 46 H 7.483609 4.041562 8.876613 2.146432 7.166206 47 H 10.711959 5.065678 13.185170 3.407463 10.756179 48 H 9.546146 5.899338 11.167664 3.408631 8.920614 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702559 5.025476 6.817158 6.259823 7.062610 34 H 7.053612 6.555589 8.283032 7.862072 8.645625 35 H 6.244839 4.653606 7.180619 5.842773 7.012823 36 H 7.699461 6.337509 8.754502 7.578652 8.706204 37 H 6.537411 5.502604 7.626088 6.756036 7.725646 38 H 6.922967 5.327195 7.787106 6.403106 7.564547 39 H 8.795957 7.039766 9.685865 8.116189 9.387711 40 H 11.140769 10.253882 12.380374 11.585402 12.589260 41 H 11.208758 9.502729 12.145382 10.583318 11.865249 42 H 9.154030 8.592054 10.284706 9.786217 10.577753 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592864 8.246467 10.320233 9.076188 10.086549 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382931 3.255849 0.000000 34 H 10.009849 2.600637 1.779359 0.000000 35 H 8.253058 3.058782 4.262314 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522286 1.776201 37 H 9.031900 2.474114 4.856190 4.871233 1.774238 38 H 8.735380 4.031689 2.595586 3.460930 3.485532 39 H 10.537999 4.316353 4.524811 4.583188 3.536930 40 H 13.947821 4.492464 6.144168 4.647942 6.436517 41 H 13.011062 5.802911 6.595920 6.117684 5.550420 42 H 11.855679 4.892665 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653866 5.377223 5.923070 44 H 11.074536 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841229 5.856588 7.034435 6.728150 46 H 4.595268 5.568565 4.592435 6.086684 3.763684 47 H 2.674670 8.952495 7.678819 9.101139 8.210648 48 H 2.674656 8.044177 6.784550 8.412431 6.042079 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162296 4.703719 2.407470 0.000000 40 H 4.931357 6.133360 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762391 2.499009 4.299208 42 H 6.394142 7.165906 4.506796 5.344430 4.653013 43 H 6.815867 5.598940 6.650999 8.332530 9.348819 44 H 7.244218 8.325857 3.662487 4.640541 7.107500 45 H 8.026974 6.782063 7.417663 9.289807 11.168909 46 H 5.484462 4.851459 4.468852 6.039708 9.508464 47 H 9.750039 8.557659 8.798330 10.735789 13.276498 48 H 7.809846 7.144068 6.524241 8.104422 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473564 7.597250 0.000000 44 H 5.767378 4.166331 9.282262 0.000000 45 H 11.639411 9.143730 2.246335 10.010901 0.000000 46 H 8.494651 8.087932 4.795982 7.560307 4.296988 47 H 13.190843 11.066335 4.697613 11.212145 2.451832 48 H 10.536142 10.232588 6.345081 9.104649 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966095070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3137. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2308 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3137. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2285 2051. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000477 -0.000002899 -0.000001872 2 9 0.000000353 -0.000002237 -0.000000646 3 9 -0.000000060 0.000001177 -0.000000175 4 8 -0.000000160 0.000001355 0.000000547 5 7 0.000000077 -0.000001103 0.000002572 6 7 0.000000136 -0.000000158 -0.000001330 7 7 -0.000000261 0.000000334 0.000003510 8 7 -0.000000163 -0.000001067 0.000004747 9 7 -0.000000247 0.000002476 -0.000000049 10 6 0.000000012 0.000000139 0.000000062 11 6 0.000000183 -0.000000411 -0.000001546 12 6 0.000000068 -0.000001306 0.000001209 13 6 0.000000048 0.000000301 0.000000085 14 6 0.000000038 0.000001010 -0.000002651 15 6 0.000000174 -0.000000989 -0.000001501 16 6 0.000000021 -0.000000821 -0.000000400 17 6 -0.000000342 0.000001781 0.000000174 18 6 0.000000222 -0.000001082 -0.000001308 19 6 0.000000069 -0.000000559 -0.000000493 20 6 -0.000000260 0.000002062 0.000000290 21 6 -0.000000063 -0.000001737 0.000003555 22 6 0.000000375 -0.000002511 -0.000001758 23 6 -0.000000116 0.000000878 -0.000000128 24 6 0.000000100 -0.000000314 -0.000001027 25 6 -0.000000285 0.000000101 0.000004810 26 6 0.000000252 -0.000001129 -0.000001179 27 6 -0.000000135 0.000001240 -0.000000680 28 6 0.000000113 -0.000000418 -0.000000950 29 6 -0.000000161 0.000001991 -0.000000463 30 6 -0.000000062 0.000001125 -0.000000459 31 6 -0.000000339 0.000001833 -0.000000199 32 1 0.000000251 -0.000001271 -0.000001972 33 1 0.000000107 -0.000001420 0.000001330 34 1 0.000000228 -0.000002381 0.000000812 35 1 -0.000000098 0.000001917 -0.000002252 36 1 -0.000000026 0.000001430 -0.000002692 37 1 0.000000137 0.000000671 -0.000003789 38 1 -0.000000287 0.000001373 0.000001734 39 1 -0.000000346 0.000002679 0.000000611 40 1 0.000000227 -0.000001476 -0.000000758 41 1 -0.000000398 0.000003194 0.000000513 42 1 0.000000144 -0.000002942 0.000003208 43 1 0.000000506 -0.000003467 -0.000001855 44 1 -0.000000447 0.000001001 0.000005642 45 1 0.000000346 -0.000002345 -0.000001500 46 1 -0.000000193 0.000001882 -0.000000636 47 1 0.000000165 -0.000001078 -0.000001002 48 1 -0.000000379 0.000003171 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.82D-12 DEPred=-1.17D-11 R= 1.56D-01 Trust test= 1.56D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-1.01950480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69526 0.30474 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 -0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 -0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 -0.00000 0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 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2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 0.00000 0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.427301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701367 2.561195 2 9 0 -3.564269 -1.136309 1.728139 3 9 0 -6.998722 -1.092929 -1.443946 4 8 0 -0.864811 0.296766 -1.249726 5 7 0 -2.135899 2.031926 0.742691 6 7 0 1.551024 -1.019908 0.226955 7 7 0 -1.833864 2.740148 -0.365684 8 7 0 -3.515702 3.729786 0.759768 9 7 0 8.659678 0.910905 -1.678118 10 6 0 -1.554963 -0.206873 -0.135085 11 6 0 -0.884062 -1.560068 0.255045 12 6 0 -1.434263 0.798758 1.032662 13 6 0 -3.029955 -0.450569 -0.476177 14 6 0 -0.801536 -2.504379 -0.945383 15 6 0 0.479745 -1.381695 0.865176 16 6 0 -3.962326 -0.899077 0.459792 17 6 0 -3.507828 -0.232043 -1.769786 18 6 0 2.650983 -0.965546 1.052778 19 6 0 -5.296978 -1.122479 0.166604 20 6 0 -4.838918 -0.442347 -2.115223 21 6 0 -3.140154 2.632419 1.397440 22 6 0 2.402170 -1.304267 2.359823 23 6 0 -5.712411 -0.884556 -1.134650 24 6 0 3.947840 -0.566668 0.488029 25 6 0 -2.691186 3.746063 -0.312309 26 6 0 5.110765 -0.517879 1.271251 27 6 0 4.033821 -0.223830 -0.869056 28 6 0 6.322879 -0.138926 0.720184 29 6 0 5.241076 0.156641 -1.431944 30 6 0 6.395035 0.201294 -0.638403 31 6 0 7.643434 0.592498 -1.211590 32 1 0 -1.525318 -2.012128 1.017941 33 1 0 -0.377116 1.029840 1.187030 34 1 0 -1.850476 0.392193 1.954322 35 1 0 -0.146614 -2.086704 -1.711485 36 1 0 -1.792525 -2.664953 -1.377577 37 1 0 -0.401285 -3.472324 -0.633005 38 1 0 -1.066618 1.250623 -1.305539 39 1 0 -2.801697 0.105754 -2.519908 40 1 0 -5.984012 -1.469556 0.929076 41 1 0 -5.197456 -0.269587 -3.123650 42 1 0 -3.552836 2.246285 2.319176 43 1 0 3.084786 -1.344037 3.196598 44 1 0 -2.712587 4.514159 -1.073322 45 1 0 5.075955 -0.778985 2.323681 46 1 0 3.135669 -0.260226 -1.475040 47 1 0 7.215953 -0.105065 1.334883 48 1 0 5.296539 0.420035 -2.482861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596227 4.267137 6.292364 0.000000 5 N 5.057320 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332291 8.711796 3.122575 4.813842 7 N 5.913822 4.733426 6.521571 2.773213 1.349556 8 N 7.137518 4.961752 6.344002 4.780263 2.187893 9 N 9.346056 12.853737 15.787833 9.553877 11.120319 10 C 3.849571 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655242 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080689 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016267 4.302256 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254170 9.968283 4.388139 5.656433 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939212 3.806908 6.069616 4.199994 1.340827 22 C 1.710502 6.002136 10.143475 5.124970 5.859981 23 C 7.489817 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635060 11.128193 5.189115 6.620379 25 C 7.055325 5.363139 6.576573 4.013981 2.087973 26 C 4.698442 8.709042 12.423471 6.536549 7.700326 27 C 4.972833 8.081399 11.081644 4.940903 6.763993 28 C 6.072931 9.988316 13.529917 7.465471 8.732928 29 C 6.289789 9.444150 12.303423 6.110212 7.916154 30 C 6.761423 10.323635 13.480231 7.286164 8.833769 31 C 8.185746 11.715092 14.740671 8.513468 10.076037 32 H 2.767336 2.329971 6.071570 3.302965 4.099140 33 H 3.258778 3.891394 7.434638 2.590950 2.072422 34 H 3.393678 2.307502 6.344939 3.353590 2.058698 35 H 4.382844 4.941116 6.928964 2.531789 5.190698 36 H 4.786446 3.888612 5.438763 3.106248 5.164699 37 H 3.829636 4.586550 7.060122 3.847238 5.932807 38 H 5.193098 4.597707 6.379753 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324086 3.846814 40 H 6.933468 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442306 42 H 5.844858 3.433861 6.097997 4.874748 2.130485 43 H 2.445343 6.812449 11.102920 6.169388 6.683887 44 H 7.989765 6.364066 7.067372 4.607798 3.129209 45 H 4.428953 8.668093 12.652723 7.015638 7.900101 46 H 4.904741 7.477770 10.168591 4.045348 6.161308 47 H 6.771440 10.836572 14.517394 8.493551 9.611168 48 H 7.113939 9.933210 12.431486 6.284748 8.260964 6 7 8 9 10 6 N 0.000000 7 N 5.093792 0.000000 8 N 6.965285 2.252688 0.000000 9 N 7.608568 10.732336 12.732999 0.000000 10 C 3.230983 2.969158 4.488045 10.390826 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587289 2.425707 3.605244 10.452203 1.545800 13 C 4.669465 3.409328 4.386215 11.829869 1.533406 14 C 3.018704 5.376506 7.009925 10.085418 2.550052 15 C 1.298405 4.884403 6.488601 8.867676 2.553578 16 C 5.519587 4.296013 4.660025 12.929103 2.574573 17 C 5.495425 3.688846 4.700510 12.221414 2.546873 18 C 1.376535 5.988160 7.756288 6.861725 4.435830 19 C 6.849036 5.215015 5.202813 14.224131 3.864198 20 C 6.830135 4.713758 5.236714 13.573300 3.841973 21 C 6.059429 2.196954 1.323584 12.314979 3.594864 22 C 2.313965 6.459851 7.932407 7.769708 4.804970 23 C 7.391195 5.364039 5.450367 14.493998 4.329291 24 C 2.453225 6.715055 8.616137 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779035 4.116809 26 C 3.743573 7.843607 9.629133 4.830630 6.819562 27 C 2.828297 6.593047 8.676372 4.831228 5.636799 28 C 4.877500 8.717835 10.571953 3.509220 7.924424 29 C 4.213396 7.606984 9.708354 3.509466 6.928213 30 C 5.069973 8.615970 10.612627 2.590977 7.976365 31 C 6.464265 9.754339 11.758194 1.162663 9.295609 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973370 2.730969 4.162089 9.480869 2.159808 34 H 4.067926 3.300848 3.916562 11.132251 2.193589 35 H 2.788831 5.287390 7.161661 9.302557 2.828823 36 H 4.057095 5.499160 6.959186 11.051047 2.764485 37 H 3.250444 6.381109 7.969303 10.119586 3.498866 38 H 3.788918 1.921114 4.050895 9.739356 1.932030 39 H 5.268638 3.537996 4.939604 11.520416 2.709143 40 H 7.581024 6.051590 5.757983 15.063258 4.726869 41 H 7.571758 5.289483 5.822733 13.982249 4.712028 42 H 6.410522 3.226026 2.152651 12.919254 4.004109 43 H 3.358015 7.318712 8.674575 7.741255 5.824133 44 H 7.105983 2.102384 2.149524 11.944774 4.950609 45 H 4.108460 8.207472 9.828093 5.631447 7.095204 46 H 2.446427 5.910091 8.071883 5.650440 4.878560 47 H 5.844302 9.637756 11.410751 3.492093 8.893825 48 H 4.842048 7.791535 9.956139 3.492745 7.269673 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449990 5.905588 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609349 6.111027 5.431398 22 C 3.910863 4.571902 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938462 5.579251 7.045054 5.325971 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680407 8.326425 6.619286 4.728364 27 C 5.218689 5.878959 7.078325 5.346720 4.120640 28 C 7.360436 7.819856 9.434188 7.689394 5.975594 29 C 6.581060 7.144701 8.348182 6.620494 5.505772 30 C 7.542275 8.027909 9.448898 7.694514 6.305336 31 C 8.916431 9.353276 10.749420 8.998835 7.715493 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124555 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781537 3.745976 39 H 3.762000 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607362 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919239 6.387160 5.615876 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821945 8.582124 6.943247 4.859594 46 H 4.565197 5.319238 6.248910 4.562713 3.713252 47 H 8.300201 8.702555 10.410472 8.673895 6.872184 48 H 7.043918 7.603028 8.609020 6.935601 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286216 6.826523 4.501790 4.967775 22 C 6.654406 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797223 1.469654 9.267087 9.165124 25 C 4.877424 4.314681 7.252689 5.542762 5.040439 26 C 9.117278 9.143837 2.509713 10.483649 10.510476 27 C 8.133890 7.595252 2.481095 9.431011 8.962488 28 C 10.316545 10.141570 3.778457 11.674541 11.520301 29 C 9.454937 8.764048 3.760550 10.735087 10.120867 30 C 10.473385 9.976698 4.270777 11.794218 11.348876 31 C 11.819982 11.195628 5.699072 13.126112 12.557729 32 H 2.736681 3.856225 4.305582 3.967578 4.822954 33 H 4.135617 4.487368 3.628908 5.466149 5.742812 34 H 2.891524 4.123768 4.787418 4.167559 5.117464 35 H 4.548028 3.839391 4.089584 5.566255 4.988450 36 H 3.346981 3.002523 5.342226 4.128548 3.842474 37 H 4.527342 4.630583 4.294432 5.488985 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781606 7.099789 4.361671 5.342907 43 H 7.572971 8.328509 2.219775 8.915376 9.581941 44 H 5.763281 4.862500 7.957095 6.323620 5.493067 45 H 9.229249 9.525595 2.744174 10.600411 10.868391 46 H 7.384663 6.650092 2.668757 8.634119 8.002315 47 H 11.240559 11.164881 4.653918 12.608467 12.543401 48 H 9.804380 8.857233 4.628126 11.028219 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039553 8.844994 0.000000 24 C 7.829486 2.537077 9.800744 0.000000 25 C 2.089262 7.654306 5.589872 7.957189 0.000000 26 C 8.832778 3.023224 11.093419 1.402930 9.031019 27 C 8.047427 3.775618 9.772212 1.402359 7.829159 28 C 9.883726 4.406631 12.200188 2.424391 9.869780 29 C 9.185854 4.956929 11.006877 2.425270 8.778286 30 C 10.048625 5.215271 12.166165 2.801318 9.758644 31 C 11.280695 6.619936 13.437492 4.229632 10.842418 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814175 6.125396 4.662905 3.870504 34 H 2.644239 4.596456 5.107482 6.057218 4.134350 35 H 6.395062 4.866627 5.723285 4.890084 6.515650 36 H 6.130169 5.780579 4.312114 6.390233 6.560755 37 H 6.992282 4.638626 5.929270 5.349246 7.579683 38 H 3.676276 5.656398 5.115817 5.627097 3.138940 39 H 4.673778 7.271875 3.372226 7.419978 4.258821 40 H 5.013291 8.508961 2.162165 9.982555 6.291774 41 H 5.752772 9.428327 2.144642 9.837119 5.505494 42 H 1.081205 6.933266 5.137591 8.217418 3.149046 43 H 7.602569 1.080620 9.816390 2.947119 8.460697 44 H 3.135031 8.473565 6.176473 8.521379 1.081467 45 H 8.944275 2.725134 11.329609 2.165027 9.367656 46 H 7.483615 4.041562 8.876608 2.146432 7.166207 47 H 10.711988 5.065678 13.185173 3.407463 10.756199 48 H 9.546160 5.899337 11.167659 3.408631 8.920623 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388963 33 H 5.702575 5.025489 6.817177 6.259839 7.062629 34 H 7.053630 6.555600 8.283050 7.862086 8.645641 35 H 6.244834 4.653603 7.180613 5.842769 7.012818 36 H 7.699456 6.337507 8.754497 7.578648 8.706199 37 H 6.537402 5.502599 7.626077 6.756030 7.725637 38 H 6.922969 5.327195 7.787109 6.403107 7.564551 39 H 8.795956 7.039761 9.685863 8.116184 9.387708 40 H 11.140774 10.253882 12.380379 11.585402 12.589263 41 H 11.208756 9.502724 12.145380 10.583312 11.865244 42 H 9.154056 8.592070 10.284735 9.786236 10.577779 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592876 8.246471 10.320248 9.076196 10.086562 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382951 3.255845 0.000000 34 H 10.009867 2.600634 1.779359 0.000000 35 H 8.253052 3.058782 4.262319 4.741963 0.000000 36 H 9.983780 2.497216 4.715091 4.522284 1.776201 37 H 9.031890 2.474115 4.856191 4.871233 1.774238 38 H 8.735385 4.031689 2.595584 3.460929 3.485534 39 H 10.537996 4.316357 4.524811 4.583186 3.536931 40 H 13.947824 4.492465 6.144168 4.647941 6.436509 41 H 13.011057 5.802916 6.595919 6.117682 5.550417 42 H 11.855707 4.892661 3.584229 2.543385 6.828131 43 H 6.630502 5.142563 4.653861 5.377226 5.923072 44 H 11.074552 6.955244 4.764881 5.186565 7.110756 45 H 4.579416 6.841229 5.856604 7.034453 6.728144 46 H 4.595268 5.568565 4.592444 6.086691 3.763683 47 H 2.674670 8.952494 7.678839 9.101159 8.210642 48 H 2.674656 8.044176 6.784566 8.412443 6.042076 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816763 0.000000 39 H 3.162303 4.703724 2.407471 0.000000 40 H 4.931347 6.133354 6.047615 4.950174 0.000000 41 H 4.514433 6.282045 4.762393 2.499009 4.299208 42 H 6.394133 7.165902 4.506793 5.344420 4.653006 43 H 6.815869 5.598943 6.650989 8.332527 9.348824 44 H 7.244220 8.325857 3.662486 4.640537 7.107507 45 H 8.026968 6.782052 7.417665 9.289807 11.168916 46 H 5.484461 4.851458 4.468849 6.039702 9.508461 47 H 9.750033 8.557647 8.798335 10.735788 13.276505 48 H 7.809843 7.144062 6.524242 8.104417 11.935775 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473563 7.597257 0.000000 44 H 5.767377 4.166331 9.282252 0.000000 45 H 11.639411 9.143759 2.246335 10.010914 0.000000 46 H 8.494643 8.087940 4.795981 7.560306 4.296988 47 H 13.190841 11.066368 4.697613 11.212162 2.451832 48 H 10.536134 10.232605 6.345081 9.104656 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964801643 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000515 -0.000002903 -0.000001921 2 9 0.000000350 -0.000002247 -0.000000567 3 9 -0.000000012 0.000001182 -0.000000157 4 8 -0.000000196 0.000001298 0.000000517 5 7 0.000000215 -0.000001152 0.000002560 6 7 0.000000190 -0.000000118 -0.000001315 7 7 -0.000000294 0.000000316 0.000003406 8 7 -0.000000024 -0.000001047 0.000004679 9 7 -0.000000292 0.000002479 -0.000000016 10 6 0.000000114 0.000000039 0.000000137 11 6 0.000000116 -0.000000359 -0.000001606 12 6 0.000000061 -0.000001321 0.000001220 13 6 0.000000117 0.000000357 0.000000041 14 6 0.000000042 0.000000998 -0.000002638 15 6 0.000000143 -0.000000992 -0.000001495 16 6 -0.000000111 -0.000000856 -0.000000385 17 6 -0.000000376 0.000001769 0.000000113 18 6 0.000000193 -0.000001071 -0.000001217 19 6 0.000000026 -0.000000535 -0.000000581 20 6 -0.000000324 0.000002028 0.000000358 21 6 -0.000000174 -0.000001618 0.000003580 22 6 0.000000416 -0.000002549 -0.000001789 23 6 -0.000000068 0.000000907 -0.000000115 24 6 0.000000135 -0.000000348 -0.000000945 25 6 -0.000000406 0.000000075 0.000004946 26 6 0.000000238 -0.000001103 -0.000001262 27 6 -0.000000205 0.000001204 -0.000000663 28 6 0.000000023 -0.000000439 -0.000000881 29 6 -0.000000173 0.000001984 -0.000000501 30 6 -0.000000033 0.000001118 -0.000000375 31 6 -0.000000187 0.000001876 -0.000000301 32 1 0.000000243 -0.000001299 -0.000001960 33 1 0.000000098 -0.000001395 0.000001328 34 1 0.000000217 -0.000002386 0.000000832 35 1 -0.000000088 0.000001935 -0.000002257 36 1 -0.000000039 0.000001432 -0.000002696 37 1 0.000000141 0.000000673 -0.000003791 38 1 -0.000000281 0.000001443 0.000001682 39 1 -0.000000312 0.000002660 0.000000606 40 1 0.000000250 -0.000001462 -0.000000759 41 1 -0.000000382 0.000003192 0.000000520 42 1 0.000000143 -0.000002947 0.000003249 43 1 0.000000482 -0.000003468 -0.000001889 44 1 -0.000000442 0.000000989 0.000005632 45 1 0.000000355 -0.000002325 -0.000001492 46 1 -0.000000198 0.000001865 -0.000000642 47 1 0.000000161 -0.000001050 -0.000001018 48 1 -0.000000367 0.000003173 -0.000000174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000046 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= -2.23D-11 DEPred=-2.43D-12 R= 9.18D+00 Trust test= 9.18D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.67633464D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76153 0.23847 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 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 0.000150 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-9.562741D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701421 2.561182 2 9 0 -3.564263 -1.136282 1.728153 3 9 0 -6.998737 -1.092905 -1.443908 4 8 0 -0.864813 0.296737 -1.249748 5 7 0 -2.135869 2.031925 0.742668 6 7 0 1.551017 -1.019917 0.226955 7 7 0 -1.833844 2.740132 -0.365720 8 7 0 -3.515652 3.729801 0.759750 9 7 0 8.659656 0.910984 -1.678085 10 6 0 -1.554960 -0.206887 -0.135098 11 6 0 -0.884068 -1.560084 0.255037 12 6 0 -1.434241 0.798752 1.032641 13 6 0 -3.029957 -0.450573 -0.476176 14 6 0 -0.801548 -2.504400 -0.945387 15 6 0 0.479739 -1.381718 0.865170 16 6 0 -3.962326 -0.899061 0.459806 17 6 0 -3.507838 -0.232059 -1.769784 18 6 0 2.650977 -0.965567 1.052777 19 6 0 -5.296982 -1.122453 0.166630 20 6 0 -4.838932 -0.442354 -2.115209 21 6 0 -3.140107 2.632436 1.397427 22 6 0 2.402166 -1.304314 2.359816 23 6 0 -5.712422 -0.884542 -1.134624 24 6 0 3.947831 -0.566671 0.488035 25 6 0 -2.691154 3.746057 -0.312341 26 6 0 5.110757 -0.517894 1.271255 27 6 0 4.033807 -0.223801 -0.869043 28 6 0 6.322868 -0.138920 0.720195 29 6 0 5.241059 0.156691 -1.431924 30 6 0 6.395019 0.201333 -0.638384 31 6 0 7.643414 0.592558 -1.211564 32 1 0 -1.525327 -2.012138 1.017935 33 1 0 -0.377091 1.029825 1.186997 34 1 0 -1.850449 0.392198 1.954308 35 1 0 -0.146621 -2.086732 -1.711489 36 1 0 -1.792538 -2.664967 -1.377582 37 1 0 -0.401305 -3.472348 -0.633005 38 1 0 -1.066616 1.250595 -1.305568 39 1 0 -2.801708 0.105722 -2.519914 40 1 0 -5.984015 -1.469513 0.929112 41 1 0 -5.197475 -0.269603 -3.123636 42 1 0 -3.552778 2.246317 2.319175 43 1 0 3.084784 -1.344097 3.196589 44 1 0 -2.712559 4.514145 -1.073361 45 1 0 5.075951 -0.779024 2.323680 46 1 0 3.135654 -0.260188 -1.475026 47 1 0 7.215942 -0.105068 1.334893 48 1 0 5.296519 0.420109 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744353 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057345 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332281 8.711797 3.122573 4.813816 7 N 5.913853 4.733417 6.521563 2.773212 1.349556 8 N 7.137540 4.961746 6.344012 4.780267 2.187893 9 N 9.346056 12.853713 15.787834 9.553862 11.120248 10 C 3.849584 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390091 3.835012 12 C 3.655264 2.960589 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080705 6.375421 2.818334 5.020775 15 C 1.747011 4.142334 7.832169 3.016275 4.302252 16 C 5.222213 1.350346 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649703 18 C 2.535367 6.254157 9.968282 4.388145 5.656414 19 C 6.530137 2.332566 2.343219 4.864602 4.502727 20 C 7.395747 4.108254 2.353428 4.133872 4.647156 21 C 5.939232 3.806905 6.069628 4.199998 1.340827 22 C 1.710502 6.002125 10.143471 5.124985 5.859985 23 C 7.489813 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635044 11.128193 5.189114 6.620343 25 C 7.055354 5.363130 6.576570 4.013983 2.087973 26 C 4.698443 8.709025 12.423470 6.536552 7.700297 27 C 4.972832 8.081381 11.081645 4.940888 6.763935 28 C 6.072931 9.988296 13.529915 7.465469 8.732886 29 C 6.289789 9.444128 12.303425 6.110195 7.916087 30 C 6.761423 10.323614 13.480231 7.286154 8.833710 31 C 8.185746 11.715069 14.740671 8.513454 10.075970 32 H 2.767333 2.329977 6.071563 3.302964 4.099144 33 H 3.258810 3.891392 7.434639 2.590949 2.072422 34 H 3.393692 2.307499 6.344941 3.353590 2.058698 35 H 4.382834 4.941130 6.928982 2.531784 5.190696 36 H 4.786437 3.888635 5.438777 3.106237 5.164700 37 H 3.829616 4.586564 7.060129 3.847234 5.932807 38 H 5.193124 4.597705 6.379749 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846822 40 H 6.933459 2.569963 2.608202 5.837233 5.206059 41 H 8.351478 5.192145 2.596894 4.754383 5.442312 42 H 5.844871 3.433862 6.098019 4.874754 2.130485 43 H 2.445343 6.812438 11.102914 6.169406 6.683896 44 H 7.989796 6.364056 7.067365 4.607798 3.129209 45 H 4.428954 8.668078 12.652720 7.015649 7.900088 46 H 4.904739 7.477752 10.168592 4.045325 6.161242 47 H 6.771440 10.836552 14.517392 8.493552 9.611131 48 H 7.113938 9.933188 12.431489 6.284722 8.260884 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608568 10.732271 12.732906 0.000000 10 C 3.230973 2.969156 4.488048 10.390804 0.000000 11 C 2.494436 4.447390 5.929827 10.046184 1.559949 12 C 3.587262 2.425707 3.605244 10.452147 1.545800 13 C 4.669461 3.409323 4.386221 11.829855 1.533406 14 C 3.018714 5.376501 7.009929 10.085439 2.550051 15 C 1.298405 4.884405 6.488597 8.867675 2.553579 16 C 5.519582 4.296004 4.660026 12.929087 2.574574 17 C 5.495425 3.688844 4.700525 12.221410 2.546873 18 C 1.376535 5.988152 7.756265 6.861725 4.435825 19 C 6.849033 5.215005 5.202816 14.224120 3.864199 20 C 6.830136 4.713754 5.236729 13.573300 3.841974 21 C 6.059400 2.196954 1.323584 12.314892 3.594869 22 C 2.313965 6.459867 7.932408 7.769708 4.804975 23 C 7.391195 5.364031 5.450377 14.493995 4.329291 24 C 2.453224 6.715029 8.616094 5.392294 5.549634 25 C 6.403230 1.322767 1.352568 11.778955 4.116809 26 C 3.743573 7.843590 9.629095 4.830630 6.819555 27 C 2.828296 6.592994 8.676305 4.831228 5.636779 28 C 4.877500 8.717804 10.571898 3.509220 7.924413 29 C 4.213395 7.606920 9.708272 3.509467 6.928190 30 C 5.069972 8.615918 10.612552 2.590977 7.976347 31 C 6.464264 9.754279 11.758109 1.162663 9.295589 32 H 3.327769 4.959210 6.082591 10.933757 2.142264 33 H 2.973335 2.730973 4.162088 9.480802 2.159807 34 H 4.067897 3.300848 3.916562 11.132193 2.193589 35 H 2.788840 5.287385 7.161665 9.302577 2.828824 36 H 4.057103 5.499152 6.959193 11.051067 2.764483 37 H 3.250463 6.381106 7.969308 10.119625 3.498866 38 H 3.788912 1.921113 4.050898 9.739326 1.932029 39 H 5.268640 3.537998 4.939622 11.520416 2.709143 40 H 7.581020 6.051579 5.757982 15.063244 4.726869 41 H 7.571761 5.289481 5.822752 13.982256 4.712028 42 H 6.410490 3.226026 2.152651 12.919161 4.004115 43 H 3.358015 7.318735 8.674582 7.741256 5.824140 44 H 7.105965 2.102384 2.149524 11.944694 4.950608 45 H 4.108460 8.207473 9.828073 5.631447 7.095203 46 H 2.446426 5.910025 8.071809 5.650440 4.878535 47 H 5.844301 9.637732 11.410702 3.492092 8.893816 48 H 4.842047 7.791455 9.956042 3.492746 7.269646 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155084 3.098697 1.395176 3.813424 4.486561 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449970 5.905584 4.275581 2.218705 19 C 4.435442 4.400202 2.450311 4.832731 5.824576 20 C 4.744295 4.800128 2.441084 4.681986 6.168738 21 C 4.896120 2.530898 3.609358 6.111033 5.431392 22 C 3.910863 4.571903 6.187058 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174595 6.526042 24 C 4.938462 5.579218 7.045048 5.325982 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680381 8.326420 6.619294 4.728363 27 C 5.218689 5.878908 7.078314 5.346739 4.120639 28 C 7.360436 7.819820 9.434181 7.689406 5.975594 29 C 6.581060 7.144645 8.348170 6.620516 5.505771 30 C 7.542275 8.027861 9.448887 7.694532 6.305336 31 C 8.916431 9.353223 10.749408 8.998855 7.715493 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230686 3.124545 35 H 2.165274 4.185001 3.537886 1.091003 2.743819 36 H 2.170606 4.234962 2.692078 1.092994 3.440917 37 H 2.162968 4.699322 4.008183 1.093023 2.718731 38 H 3.220052 2.409675 2.727008 3.781532 3.745984 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145098 5.084898 3.426300 5.607379 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026958 42 H 5.086390 2.870333 3.919252 6.387170 5.615867 43 H 4.944812 5.449409 7.188716 5.797055 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356978 6.821932 8.582122 6.943249 4.859594 46 H 4.565196 5.319181 6.248896 4.562736 3.713250 47 H 8.300201 8.702523 10.410465 8.673905 6.872183 48 H 7.043917 7.602965 8.609005 6.935627 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640167 6.814388 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745217 4.286232 6.826497 4.501796 4.967791 22 C 6.654400 7.289134 1.372955 8.007498 8.555836 23 C 2.367541 2.385236 8.645099 1.386525 1.385663 24 C 7.917188 7.797224 1.469653 9.267079 9.165126 25 C 4.877418 4.314686 7.252676 5.542756 5.040443 26 C 9.117268 9.143839 2.509713 10.483641 10.510478 27 C 8.133878 7.595249 2.481094 9.431003 8.962488 28 C 10.316532 10.141570 3.778457 11.674532 11.520303 29 C 9.454923 8.764044 3.760549 10.735078 10.120868 30 C 10.473371 9.976696 4.270777 11.794209 11.348877 31 C 11.819967 11.195625 5.699072 13.126101 12.557730 32 H 2.736680 3.856217 4.305583 3.967574 4.822945 33 H 4.135616 4.487369 3.628884 5.466149 5.742813 34 H 2.891524 4.123771 4.787392 4.167559 5.117467 35 H 4.548043 3.839400 4.089588 5.566272 4.988462 36 H 3.347000 3.002519 5.342231 4.128568 3.842476 37 H 4.527352 4.630581 4.294443 5.488996 5.574076 38 H 4.015309 2.893670 4.928861 5.068996 4.213308 39 H 3.351918 1.084164 6.606327 3.866824 2.148129 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676735 4.781626 7.099756 4.361686 5.342930 43 H 7.572965 8.328514 2.219775 8.915368 9.581942 44 H 5.763273 4.862502 7.957087 6.323611 5.493068 45 H 9.229241 9.525599 2.744174 10.600404 10.868394 46 H 7.384650 6.650087 2.668756 8.634112 8.002315 47 H 11.240547 11.164882 4.653918 12.608457 12.543403 48 H 9.804365 8.857226 4.628126 11.028211 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039565 8.844991 0.000000 24 C 7.829440 2.537077 9.800742 0.000000 25 C 2.089262 7.654318 5.589870 7.957156 0.000000 26 C 8.832737 3.023224 11.093416 1.402929 9.030994 27 C 8.047361 3.775618 9.772210 1.402359 7.829099 28 C 9.883671 4.406631 12.200185 2.424391 9.869740 29 C 9.185776 4.956929 11.006875 2.425270 8.778213 30 C 10.048553 5.215271 12.166162 2.801318 9.758581 31 C 11.280614 6.619936 13.437488 4.229632 10.842345 32 H 4.931896 4.210328 4.841151 5.685563 6.023753 33 H 3.201078 3.814182 6.125397 4.662863 3.870506 34 H 2.644239 4.596447 5.107484 6.057180 4.134350 35 H 6.395065 4.866623 5.723301 4.890094 6.515650 36 H 6.130180 5.780576 4.312127 6.390242 6.560753 37 H 6.992287 4.638620 5.929277 5.349268 7.579683 38 H 3.676279 5.656417 5.115813 5.627090 3.138941 39 H 4.673795 7.271883 3.372226 7.419982 4.258831 40 H 5.013294 8.508950 2.162165 9.982546 6.291765 41 H 5.752791 9.428331 2.144642 9.837125 5.505502 42 H 1.081205 6.933253 5.137612 8.217366 3.149046 43 H 7.602569 1.080620 9.816385 2.947119 8.460715 44 H 3.135031 8.473582 6.176467 8.521352 1.081467 45 H 8.944250 2.725135 11.329607 2.165027 9.367651 46 H 7.483544 4.041561 8.876606 2.146432 7.166137 47 H 10.711937 5.065678 13.185169 3.407462 10.756165 48 H 9.546071 5.899337 11.167657 3.408631 8.920532 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137003 8.074142 7.515957 8.388965 33 H 5.702544 5.025425 6.817134 6.259770 7.062570 34 H 7.053596 6.555550 8.283009 7.862030 8.645590 35 H 6.244841 4.653623 7.180623 5.842791 7.012835 36 H 7.699463 6.337523 8.754507 7.578667 8.706215 37 H 6.537418 5.502635 7.626099 6.756069 7.725670 38 H 6.922970 5.327168 7.787101 6.403074 7.564528 39 H 8.795963 7.039760 9.685868 8.116183 9.387709 40 H 11.140763 10.253873 12.380367 11.585392 12.589251 41 H 11.208762 9.502729 12.145387 10.583318 11.865251 42 H 9.154006 8.592001 10.284672 9.786156 10.577702 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592857 8.246413 10.320213 9.076124 10.086503 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382887 3.255852 0.000000 34 H 10.009811 2.600640 1.779359 0.000000 35 H 8.253070 3.058782 4.262308 4.741960 0.000000 36 H 9.983798 2.497217 4.715087 4.522290 1.776201 37 H 9.031926 2.474114 4.856187 4.871234 1.774238 38 H 8.735358 4.031689 2.595586 3.460929 3.485530 39 H 10.537996 4.316348 4.524813 4.583189 3.536932 40 H 13.947811 4.492463 6.144167 4.647941 6.436528 41 H 13.011063 5.802905 6.595921 6.117685 5.550427 42 H 11.855621 4.892670 3.584225 2.543385 6.828138 43 H 6.630502 5.142561 4.653874 5.377221 5.923066 44 H 11.074480 6.955244 4.764884 5.186565 7.110754 45 H 4.579416 6.841229 5.856590 7.034431 6.728146 46 H 4.595268 5.568566 4.592371 6.086638 3.763709 47 H 2.674670 8.952495 7.678802 9.101121 8.210650 48 H 2.674656 8.044178 6.784487 8.412382 6.042102 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982936 4.816759 0.000000 39 H 3.162288 4.703715 2.407471 0.000000 40 H 4.931372 6.133368 6.047611 4.950174 0.000000 41 H 4.514429 6.282043 4.762391 2.499009 4.299208 42 H 6.394151 7.165910 4.506797 5.344440 4.653018 43 H 6.815864 5.598934 6.651013 8.332537 9.348812 44 H 7.244215 8.325856 3.662486 4.640545 7.107495 45 H 8.026971 6.782058 7.417677 9.289816 11.168905 46 H 5.484481 4.851499 4.468809 6.039697 9.508454 47 H 9.750042 8.557666 8.798331 10.735794 13.276491 48 H 7.809866 7.144109 6.524197 8.104412 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217641 0.000000 43 H 10.473566 7.597246 0.000000 44 H 5.767381 4.166331 9.282276 0.000000 45 H 11.639417 9.143723 2.246336 10.010915 0.000000 46 H 8.494648 8.087870 4.795981 7.560237 4.296988 47 H 13.190848 11.066307 4.697614 11.212134 2.451832 48 H 10.536139 10.232516 6.345081 9.104563 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971925364 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3485 1362. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1767. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000437 -0.000002903 -0.000001899 2 9 0.000000289 -0.000002214 -0.000000847 3 9 -0.000000246 0.000001139 -0.000000234 4 8 -0.000000187 0.000001418 0.000000603 5 7 -0.000000372 -0.000000827 0.000002879 6 7 0.000000020 -0.000000216 -0.000001290 7 7 -0.000000137 0.000000232 0.000003501 8 7 -0.000000292 -0.000001291 0.000005063 9 7 -0.000000264 0.000002466 -0.000000053 10 6 -0.000000180 0.000000073 0.000000019 11 6 0.000000172 -0.000000443 -0.000001489 12 6 0.000000092 -0.000001310 0.000001222 13 6 -0.000000176 0.000000250 0.000000060 14 6 0.000000022 0.000001036 -0.000002634 15 6 0.000000198 -0.000000964 -0.000001550 16 6 0.000000370 -0.000000734 -0.000000462 17 6 -0.000000102 0.000001751 0.000000491 18 6 0.000000249 -0.000001039 -0.000001483 19 6 0.000000170 -0.000000597 -0.000000308 20 6 -0.000000141 0.000002136 0.000000138 21 6 0.000000153 -0.000001987 0.000003575 22 6 0.000000342 -0.000002539 -0.000001614 23 6 -0.000000186 0.000000865 -0.000000104 24 6 0.000000045 -0.000000263 -0.000001271 25 6 -0.000000124 0.000000235 0.000004503 26 6 0.000000178 -0.000001177 -0.000001034 27 6 0.000000015 0.000001274 -0.000000677 28 6 0.000000253 -0.000000395 -0.000000912 29 6 -0.000000299 0.000001937 -0.000000412 30 6 -0.000000229 0.000001133 -0.000000667 31 6 -0.000000238 0.000001855 -0.000000201 32 1 0.000000285 -0.000001250 -0.000002009 33 1 0.000000086 -0.000001393 0.000001340 34 1 0.000000260 -0.000002343 0.000000762 35 1 -0.000000109 0.000001894 -0.000002252 36 1 0.000000017 0.000001433 -0.000002678 37 1 0.000000137 0.000000675 -0.000003802 38 1 -0.000000243 0.000001354 0.000001665 39 1 -0.000000400 0.000002675 0.000000617 40 1 0.000000185 -0.000001493 -0.000000750 41 1 -0.000000437 0.000003199 0.000000475 42 1 0.000000223 -0.000002856 0.000002999 43 1 0.000000547 -0.000003465 -0.000001796 44 1 -0.000000451 0.000001056 0.000005604 45 1 0.000000358 -0.000002329 -0.000001464 46 1 -0.000000145 0.000001872 -0.000000606 47 1 0.000000218 -0.000001069 -0.000000950 48 1 -0.000000365 0.000003138 -0.000000066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005604 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000295 RMS 0.000000056 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= -7.28D-12 DEPred=-9.56D-12 R= 7.61D-01 Trust test= 7.61D-01 RLast= 7.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-3.29768957D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231679D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73051 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10536 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00001 -0.00001 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00001 -0.00001 1.10153 D12 -3.12225 -0.00000 0.00000 -0.00001 -0.00001 -3.12226 D13 2.11190 -0.00000 0.00000 -0.00001 -0.00001 2.11188 D14 -2.08497 -0.00000 0.00000 -0.00001 -0.00001 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00001 -0.00001 -0.02559 D16 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00001 -0.00001 -3.13756 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00002 -0.00002 1.24451 D32 -2.99042 -0.00000 0.00000 -0.00001 -0.00001 -2.99044 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00002 -0.00002 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 -0.00000 0.00000 -0.00001 -0.00001 1.17262 D37 -2.94205 -0.00000 0.00000 -0.00001 -0.00001 -2.94207 D38 -0.89381 -0.00000 0.00000 -0.00001 -0.00001 -0.89383 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00001 -0.00001 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00001 -0.00001 0.04995 D50 1.12695 -0.00000 0.00000 -0.00001 -0.00001 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00001 -0.00001 -2.01067 D52 -0.98605 -0.00000 0.00000 -0.00001 -0.00001 -0.98606 D53 2.15952 0.00000 0.00000 -0.00001 -0.00001 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 -0.00000 0.00000 -0.00004 -0.00004 1.91787 D64 -1.25099 -0.00000 0.00000 -0.00004 -0.00004 -1.25103 D65 -2.18513 -0.00000 0.00000 -0.00004 -0.00004 -2.18516 D66 0.92916 -0.00000 0.00000 -0.00004 -0.00004 0.92913 D67 -0.12000 -0.00000 0.00000 -0.00004 -0.00004 -0.12004 D68 2.99429 -0.00000 0.00000 -0.00004 -0.00004 2.99425 D69 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 -0.00001 -0.00001 3.13857 D87 -3.14017 0.00000 0.00000 0.00001 0.00001 -3.14016 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11894 0.00000 0.00000 -0.00004 -0.00004 -3.11898 D90 0.02290 -0.00000 0.00000 -0.00004 -0.00004 0.02286 D91 0.02150 -0.00000 0.00000 -0.00004 -0.00004 0.02146 D92 -3.11984 -0.00000 0.00000 -0.00005 -0.00005 -3.11989 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000350 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-1.418199D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701348 2.561193 2 9 0 -3.564270 -1.136328 1.728129 3 9 0 -6.998717 -1.092936 -1.443962 4 8 0 -0.864811 0.296785 -1.249716 5 7 0 -2.135913 2.031925 0.742710 6 7 0 1.551027 -1.019904 0.226950 7 7 0 -1.833877 2.740157 -0.365659 8 7 0 -3.515725 3.729777 0.759794 9 7 0 8.659694 0.910860 -1.678129 10 6 0 -1.554964 -0.206865 -0.135082 11 6 0 -0.884060 -1.560060 0.255040 12 6 0 -1.434272 0.798758 1.032674 13 6 0 -3.029954 -0.450565 -0.476179 14 6 0 -0.801531 -2.504364 -0.945392 15 6 0 0.479747 -1.381685 0.865172 16 6 0 -3.962326 -0.899086 0.459784 17 6 0 -3.507827 -0.232029 -1.769787 18 6 0 2.650986 -0.965537 1.052775 19 6 0 -5.296976 -1.122492 0.166591 20 6 0 -4.838915 -0.442336 -2.115229 21 6 0 -3.140174 2.632408 1.397459 22 6 0 2.402171 -1.304250 2.359821 23 6 0 -5.712407 -0.884559 -1.134661 24 6 0 3.947844 -0.566667 0.488024 25 6 0 -2.691204 3.746067 -0.312280 26 6 0 5.110760 -0.517832 1.271258 27 6 0 4.033839 -0.223884 -0.869074 28 6 0 6.322877 -0.138890 0.720190 29 6 0 5.241097 0.156575 -1.431964 30 6 0 6.395046 0.201273 -0.638411 31 6 0 7.643447 0.592463 -1.211600 32 1 0 -1.525313 -2.012126 1.017935 33 1 0 -0.377127 1.029843 1.187046 34 1 0 -1.850487 0.392185 1.954329 35 1 0 -0.146611 -2.086684 -1.711492 36 1 0 -1.792520 -2.664939 -1.377586 37 1 0 -0.401277 -3.472310 -0.633019 38 1 0 -1.066622 1.250642 -1.305523 39 1 0 -2.801695 0.105778 -2.519904 40 1 0 -5.984010 -1.469579 0.929059 41 1 0 -5.197451 -0.269568 -3.123655 42 1 0 -3.552857 2.246264 2.319191 43 1 0 3.084786 -1.344018 3.196597 44 1 0 -2.712607 4.514168 -1.073287 45 1 0 5.075939 -0.778889 2.323701 46 1 0 3.135694 -0.260315 -1.475068 47 1 0 7.215942 -0.104992 1.334899 48 1 0 5.296570 0.419924 -2.482891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596218 4.267137 6.292364 0.000000 5 N 5.057307 3.612351 6.180060 2.931923 0.000000 6 N 2.560017 5.332294 8.711797 3.122577 4.813855 7 N 5.913808 4.733429 6.521572 2.773214 1.349556 8 N 7.137504 4.961755 6.344000 4.780263 2.187893 9 N 9.346056 12.853749 15.787839 9.553891 11.120359 10 C 3.849565 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087566 6.363477 2.390091 3.835012 12 C 3.655230 2.960592 6.377717 2.405321 1.448130 13 C 5.008285 2.369545 4.135253 2.417589 2.906502 14 C 3.917931 4.080681 6.375406 2.818343 5.020775 15 C 1.747011 4.142338 7.832171 3.016265 4.302257 16 C 5.222213 1.350345 3.589080 3.734581 3.465062 17 C 6.249060 3.613359 3.610212 2.745114 3.649695 18 C 2.535368 6.254173 9.968284 4.388138 5.656441 19 C 6.530142 2.332566 2.343219 4.864602 4.502730 20 C 7.395746 4.108254 2.353428 4.133874 4.647150 21 C 5.939199 3.806911 6.069614 4.199994 1.340827 22 C 1.710502 6.002136 10.143476 5.124963 5.859976 23 C 7.489817 3.587959 1.339283 4.990791 4.982139 24 C 3.975890 7.635066 11.128195 5.189118 6.620397 25 C 7.055310 5.363142 6.576573 4.013981 2.087973 26 C 4.698442 8.709041 12.423469 6.536540 7.700318 27 C 4.972834 8.081415 11.081652 4.940926 6.764049 28 C 6.072930 9.988318 13.529916 7.465468 8.732931 29 C 6.289790 9.444166 12.303433 6.110236 7.916213 30 C 6.761423 10.323645 13.480236 7.286174 8.833801 31 C 8.185746 11.715103 14.740676 8.513480 10.076074 32 H 2.767337 2.329966 6.071572 3.302965 4.099138 33 H 3.258761 3.891394 7.434638 2.590950 2.072421 34 H 3.393667 2.307503 6.344938 3.353590 2.058698 35 H 4.382849 4.941109 6.928958 2.531792 5.190700 36 H 4.786451 3.888601 5.438757 3.106253 5.164698 37 H 3.829647 4.586541 7.060118 3.847240 5.932807 38 H 5.193087 4.597708 6.379755 0.976568 2.439066 39 H 6.457730 4.491117 4.495504 2.324087 3.846811 40 H 6.933468 2.569963 2.608202 5.837234 5.206064 41 H 8.351478 5.192145 2.596894 4.754384 5.442303 42 H 5.844846 3.433863 6.097993 4.874747 2.130485 43 H 2.445342 6.812450 11.102921 6.169380 6.683880 44 H 7.989750 6.364069 7.067373 4.607797 3.129209 45 H 4.428952 8.668084 12.652716 7.015618 7.900065 46 H 4.904743 7.477793 10.168604 4.045391 6.161392 47 H 6.771439 10.836570 14.517390 8.493541 9.611156 48 H 7.113939 9.933232 12.431500 6.284783 8.261045 6 7 8 9 10 6 N 0.000000 7 N 5.093803 0.000000 8 N 6.965298 2.252688 0.000000 9 N 7.608569 10.732379 12.733052 0.000000 10 C 3.230988 2.969158 4.488044 10.390840 0.000000 11 C 2.494435 4.447391 5.929824 10.046185 1.559950 12 C 3.587302 2.425706 3.605244 10.452233 1.545800 13 C 4.669468 3.409329 4.386213 11.829880 1.533406 14 C 3.018699 5.376508 7.009923 10.085408 2.550052 15 C 1.298405 4.884403 6.488602 8.867677 2.553578 16 C 5.519590 4.296015 4.660025 12.929113 2.574572 17 C 5.495426 3.688845 4.700506 12.221422 2.546873 18 C 1.376536 5.988165 7.756297 6.861726 4.435832 19 C 6.849037 5.215017 5.202813 14.224140 3.864198 20 C 6.830135 4.713757 5.236709 13.573306 3.841973 21 C 6.059443 2.196954 1.323584 12.315026 3.594864 22 C 2.313965 6.459843 7.932402 7.769708 4.804967 23 C 7.391196 5.364040 5.450364 14.494005 4.329291 24 C 2.453225 6.715070 8.616157 5.392294 5.549651 25 C 6.403263 1.322767 1.352569 11.779085 4.116808 26 C 3.743574 7.843594 9.629123 4.830630 6.819558 27 C 2.828298 6.593107 8.676437 4.831227 5.636821 28 C 4.877501 8.717834 10.571956 3.509220 7.924424 29 C 4.213397 7.607047 9.708425 3.509466 6.928235 30 C 5.069974 8.616003 10.612667 2.590977 7.976376 31 C 6.464266 9.754378 11.758242 1.162663 9.295622 32 H 3.327767 4.959208 6.082584 10.933755 2.142264 33 H 2.973387 2.730968 4.162089 9.480904 2.159808 34 H 4.067939 3.300848 3.916562 11.132281 2.193589 35 H 2.788827 5.287393 7.161662 9.302548 2.828824 36 H 4.057091 5.499161 6.959183 11.051039 2.764485 37 H 3.250436 6.381111 7.969302 10.119567 3.498866 38 H 3.788924 1.921114 4.050895 9.739380 1.932030 39 H 5.268640 3.537993 4.939598 11.520425 2.709144 40 H 7.581026 6.051593 5.757985 15.063266 4.726868 41 H 7.571758 5.289482 5.822727 13.982254 4.712028 42 H 6.410536 3.226026 2.152651 12.919299 4.004107 43 H 3.358015 7.318703 8.674569 7.741255 5.824129 44 H 7.105994 2.102384 2.149524 11.944827 4.950608 45 H 4.108461 8.207430 9.828050 5.631447 7.095189 46 H 2.446428 5.910183 8.071978 5.650439 4.878596 47 H 5.844303 9.637739 11.410736 3.492093 8.893820 48 H 4.842049 7.791626 9.956238 3.492745 7.269704 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066614 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813405 4.486564 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672381 4.449997 5.905589 4.275574 2.218705 19 C 4.435439 4.400202 2.450311 4.832711 5.824579 20 C 4.744298 4.800125 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609348 6.111025 5.431400 22 C 3.910863 4.571898 6.187056 4.756933 2.436326 23 C 5.069567 5.082650 2.795979 5.174581 6.526043 24 C 4.938462 5.579266 7.045058 5.325967 3.582485 25 C 5.634057 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680402 8.326421 6.619293 4.728364 27 C 5.218690 5.879003 7.078342 5.346702 4.120641 28 C 7.360437 7.819859 9.434188 7.689397 5.975595 29 C 6.581061 7.144746 8.348199 6.620476 5.505773 30 C 7.542276 8.027935 9.448907 7.694507 6.305337 31 C 8.916432 9.353305 10.749430 8.998826 7.715494 32 H 1.094339 2.812397 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149462 2.579401 34 H 2.762756 1.089947 2.829972 4.230684 3.124559 35 H 2.165274 4.185008 3.537874 1.091003 2.743820 36 H 2.170605 4.234961 2.692068 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781539 3.745974 39 H 3.762002 3.869222 2.130359 3.645900 4.943597 40 H 5.145093 5.084899 3.426300 5.607355 6.464670 41 H 5.629058 5.707706 3.426358 5.391034 7.026957 42 H 5.086384 2.870332 3.919236 6.387156 5.615878 43 H 4.944812 5.449398 7.188713 5.797063 3.496167 44 H 6.481071 4.457969 5.010571 7.275188 6.979243 45 H 6.356978 6.821919 8.582112 6.943263 4.859594 46 H 4.565198 5.319305 6.248936 4.562681 3.713254 47 H 8.300202 8.702547 10.410467 8.673903 6.872184 48 H 7.043919 7.603088 8.609045 6.935575 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640177 6.814386 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286212 6.826533 4.501789 4.967771 22 C 6.654406 7.289128 1.372955 8.007506 8.555834 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917202 7.797225 1.469654 9.267090 9.165125 25 C 4.877425 4.314678 7.252695 5.542763 5.040437 26 C 9.117276 9.143832 2.509713 10.483647 10.510472 27 C 8.133905 7.595266 2.481095 9.431023 8.962498 28 C 10.316545 10.141568 3.778458 11.674542 11.520299 29 C 9.454952 8.764063 3.760550 10.735100 10.120878 30 C 10.473393 9.976705 4.270777 11.794225 11.348881 31 C 11.819992 11.195636 5.699072 13.126120 12.557735 32 H 2.736681 3.856228 4.305582 3.967578 4.822957 33 H 4.135617 4.487367 3.628918 5.466149 5.742811 34 H 2.891524 4.123768 4.787428 4.167558 5.117463 35 H 4.548022 3.839389 4.089583 5.566248 4.988446 36 H 3.346972 3.002524 5.342225 4.128539 3.842473 37 H 4.527336 4.630584 4.294429 5.488979 5.574075 38 H 4.015313 2.893672 4.928857 5.069002 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650579 1.083440 3.410889 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676723 4.781601 7.099800 4.361669 5.342901 43 H 7.572971 8.328507 2.219776 8.915377 9.581939 44 H 5.763283 4.862497 7.957100 6.323623 5.493065 45 H 9.229240 9.525583 2.744174 10.600404 10.868381 46 H 7.384685 6.650115 2.668758 8.634137 8.002333 47 H 11.240556 11.164875 4.653918 12.608464 12.543395 48 H 9.804401 8.857255 4.628126 11.028237 10.178739 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039551 8.844994 0.000000 24 C 7.829506 2.537077 9.800746 0.000000 25 C 2.089262 7.654299 5.589872 7.957206 0.000000 26 C 8.832771 3.023223 11.093416 1.402930 9.031006 27 C 8.047486 3.775618 9.772222 1.402359 7.829223 28 C 9.883730 4.406631 12.200187 2.424392 9.869779 29 C 9.185918 4.956929 11.006889 2.425270 8.778357 30 C 10.048662 5.215270 12.166171 2.801318 9.758682 31 C 11.280738 6.619936 13.437498 4.229632 10.842463 32 H 4.931888 4.210330 4.841160 5.685562 6.023750 33 H 3.201080 3.814170 6.125396 4.662924 3.870504 34 H 2.644239 4.596456 5.107481 6.057234 4.134350 35 H 6.395062 4.866629 5.723279 4.890081 6.515652 36 H 6.130166 5.780581 4.312109 6.390230 6.560755 37 H 6.992280 4.638631 5.929267 5.349239 7.579683 38 H 3.676276 5.656390 5.115818 5.627104 3.138940 39 H 4.673774 7.271872 3.372226 7.419980 4.258816 40 H 5.013292 8.508962 2.162165 9.982559 6.291777 41 H 5.752767 9.428326 2.144642 9.837120 5.505491 42 H 1.081205 6.933265 5.137587 8.217438 3.149046 43 H 7.602565 1.080620 9.816390 2.947119 8.460688 44 H 3.135031 8.473557 6.176474 8.521396 1.081467 45 H 8.944238 2.725133 11.329601 2.165027 9.367611 46 H 7.483701 4.041563 8.876624 2.146432 7.166304 47 H 10.711976 5.065677 13.185169 3.407463 10.756180 48 H 9.546248 5.899338 11.167675 3.408631 8.920724 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137001 8.074142 7.515955 8.388963 33 H 5.702569 5.025543 6.817181 6.259893 7.062659 34 H 7.053628 6.555641 8.283056 7.862127 8.645666 35 H 6.244841 4.653584 7.180617 5.842751 7.012811 36 H 7.699462 6.337491 8.754500 7.578632 8.706192 37 H 6.537412 5.502567 7.626081 6.755997 7.725622 38 H 6.922958 5.327233 7.787105 6.403147 7.564569 39 H 8.795950 7.039776 9.685861 8.116200 9.387714 40 H 11.140773 10.253893 12.380381 11.585414 12.589270 41 H 11.208751 9.502733 12.145377 10.583322 11.865248 42 H 9.154051 8.592126 10.284741 9.786296 10.577815 43 H 2.914461 4.322624 4.250901 5.322127 5.296511 44 H 9.592861 8.246537 10.320246 9.076270 10.086601 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382984 3.255843 0.000000 34 H 10.009895 2.600631 1.779359 0.000000 35 H 8.253043 3.058782 4.262324 4.741964 0.000000 36 H 9.983772 2.497215 4.715092 4.522281 1.776201 37 H 9.031872 2.474114 4.856193 4.871232 1.774237 38 H 8.735406 4.031689 2.595584 3.460929 3.485538 39 H 10.538004 4.316361 4.524810 4.583186 3.536932 40 H 13.947832 4.492464 6.144168 4.647941 6.436502 41 H 13.011061 5.802919 6.595918 6.117680 5.550414 42 H 11.855749 4.892657 3.584228 2.543384 6.828130 43 H 6.630501 5.142563 4.653854 5.377225 5.923075 44 H 11.074599 6.955242 4.764881 5.186565 7.110759 45 H 4.579416 6.841231 5.856572 7.034431 6.728160 46 H 4.595267 5.568563 4.592524 6.086750 3.763648 47 H 2.674670 8.952496 7.678829 9.101154 8.210651 48 H 2.674656 8.044174 6.784636 8.412497 6.042049 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982951 4.816765 0.000000 39 H 3.162309 4.703728 2.407471 0.000000 40 H 4.931337 6.133345 6.047616 4.950174 0.000000 41 H 4.514434 6.282046 4.762394 2.499009 4.299208 42 H 6.394128 7.165898 4.506793 5.344414 4.653006 43 H 6.815871 5.598948 6.650980 8.332524 9.348826 44 H 7.244221 8.325858 3.662486 4.640533 7.107510 45 H 8.026982 6.782080 7.417636 9.289794 11.168910 46 H 5.484434 4.851404 4.468915 6.039727 9.508478 47 H 9.750041 8.557661 8.798321 10.735781 13.276503 48 H 7.809819 7.144016 6.524301 8.104441 11.935791 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473561 7.597255 0.000000 44 H 5.767374 4.166331 9.282242 0.000000 45 H 11.639400 9.143725 2.246333 10.010865 0.000000 46 H 8.494659 8.088020 4.795983 7.560406 4.296989 47 H 13.190835 11.066358 4.697612 11.212140 2.451832 48 H 10.536150 10.232687 6.345082 9.104764 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760317 0.0623262 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3959651368 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000003 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2761. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1445 723. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000377 -0.000002849 -0.000002062 2 9 0.000000247 -0.000002234 -0.000000631 3 9 -0.000000091 0.000001169 -0.000000167 4 8 -0.000000231 0.000001258 0.000000560 5 7 0.000000217 -0.000001107 0.000002655 6 7 0.000000061 -0.000000168 -0.000001124 7 7 -0.000000407 0.000000258 0.000003569 8 7 0.000000022 -0.000000941 0.000004661 9 7 -0.000000394 0.000002455 0.000000038 10 6 0.000000126 -0.000000078 0.000000138 11 6 0.000000130 -0.000000286 -0.000001581 12 6 0.000000097 -0.000001195 0.000001159 13 6 -0.000000030 0.000000394 -0.000000192 14 6 0.000000040 0.000000957 -0.000002655 15 6 0.000000298 -0.000000993 -0.000001559 16 6 0.000000032 -0.000000858 -0.000000253 17 6 -0.000000244 0.000001774 0.000000316 18 6 0.000000124 -0.000001017 -0.000001321 19 6 0.000000039 -0.000000539 -0.000000522 20 6 -0.000000359 0.000002012 0.000000339 21 6 0.000000001 -0.000001841 0.000003401 22 6 0.000000530 -0.000002593 -0.000001736 23 6 0.000000008 0.000000936 -0.000000200 24 6 0.000000183 -0.000000359 -0.000000920 25 6 -0.000000458 0.000000165 0.000004861 26 6 0.000000185 -0.000001097 -0.000001329 27 6 -0.000000200 0.000001220 -0.000000722 28 6 -0.000000078 -0.000000463 -0.000000925 29 6 -0.000000108 0.000001976 -0.000000332 30 6 -0.000000032 0.000001131 -0.000000487 31 6 -0.000000066 0.000001914 -0.000000353 32 1 0.000000285 -0.000001321 -0.000001963 33 1 0.000000092 -0.000001412 0.000001336 34 1 0.000000205 -0.000002412 0.000000851 35 1 -0.000000087 0.000001955 -0.000002247 36 1 -0.000000030 0.000001429 -0.000002696 37 1 0.000000149 0.000000672 -0.000003808 38 1 -0.000000272 0.000001427 0.000001676 39 1 -0.000000304 0.000002652 0.000000605 40 1 0.000000237 -0.000001470 -0.000000757 41 1 -0.000000398 0.000003189 0.000000537 42 1 0.000000080 -0.000002910 0.000003281 43 1 0.000000559 -0.000003448 -0.000001859 44 1 -0.000000461 0.000001013 0.000005646 45 1 0.000000338 -0.000002379 -0.000001433 46 1 -0.000000228 0.000001884 -0.000000600 47 1 0.000000182 -0.000001070 -0.000001023 48 1 -0.000000365 0.000003198 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005646 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000059 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= 6.05D-11 DEPred=-1.42D-11 R=-4.26D+00 Trust test=-4.26D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-5.90740708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19124 0.80876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 -0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 0.00000 2.12403 A51 2.06653 0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 -0.00000 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3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000241 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.917598D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701367 2.561195 2 9 0 -3.564269 -1.136307 1.728140 3 9 0 -6.998722 -1.092929 -1.443945 4 8 0 -0.864810 0.296764 -1.249727 5 7 0 -2.135898 2.031927 0.742689 6 7 0 1.551023 -1.019908 0.226956 7 7 0 -1.833863 2.740148 -0.365688 8 7 0 -3.515700 3.729787 0.759765 9 7 0 8.659677 0.910910 -1.678117 10 6 0 -1.554962 -0.206874 -0.135086 11 6 0 -0.884063 -1.560068 0.255046 12 6 0 -1.434262 0.798758 1.032661 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801537 -2.504381 -0.945381 15 6 0 0.479744 -1.381695 0.865177 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507828 -0.232045 -1.769786 18 6 0 2.650983 -0.965546 1.052779 19 6 0 -5.296978 -1.122478 0.166605 20 6 0 -4.838918 -0.442349 -2.115223 21 6 0 -3.140152 2.632421 1.397437 22 6 0 2.402170 -1.304268 2.359824 23 6 0 -5.712411 -0.884556 -1.134649 24 6 0 3.947839 -0.566668 0.488029 25 6 0 -2.691184 3.746062 -0.312313 26 6 0 5.110766 -0.517887 1.271249 27 6 0 4.033819 -0.223821 -0.869054 28 6 0 6.322880 -0.138932 0.720183 29 6 0 5.241074 0.156651 -1.431942 30 6 0 6.395034 0.201297 -0.638402 31 6 0 7.643432 0.592501 -1.211589 32 1 0 -1.525318 -2.012128 1.017943 33 1 0 -0.377115 1.029840 1.187028 34 1 0 -1.850475 0.392195 1.954321 35 1 0 -0.146615 -2.086707 -1.711483 36 1 0 -1.792526 -2.664955 -1.377575 37 1 0 -0.401286 -3.472326 -0.633002 38 1 0 -1.066618 1.250621 -1.305541 39 1 0 -2.801696 0.105751 -2.519908 40 1 0 -5.984012 -1.469553 0.929078 41 1 0 -5.197456 -0.269590 -3.123650 42 1 0 -3.552834 2.246288 2.319175 43 1 0 3.084786 -1.344037 3.196599 44 1 0 -2.712586 4.514158 -1.073326 45 1 0 5.075958 -0.779000 2.323678 46 1 0 3.135665 -0.260211 -1.475036 47 1 0 7.215955 -0.105077 1.334880 48 1 0 5.296535 0.420051 -2.482857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596228 4.267137 6.292364 0.000000 5 N 5.057322 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711796 3.122574 4.813841 7 N 5.913824 4.733426 6.521571 2.773213 1.349556 8 N 7.137519 4.961752 6.344003 4.780264 2.187893 9 N 9.346055 12.853736 15.787833 9.553876 11.120315 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655244 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080689 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656433 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939213 3.806908 6.069617 4.199995 1.340827 22 C 1.710502 6.002136 10.143475 5.124970 5.859981 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635060 11.128193 5.189115 6.620378 25 C 7.055327 5.363139 6.576573 4.013981 2.087973 26 C 4.698442 8.709043 12.423472 6.536550 7.700329 27 C 4.972833 8.081397 11.081643 4.940899 6.763987 28 C 6.072931 9.988316 13.529917 7.465472 8.732930 29 C 6.289789 9.444147 12.303422 6.110209 7.916147 30 C 6.761423 10.323634 13.480231 7.286163 8.833766 31 C 8.185746 11.715091 14.740670 8.513466 10.076033 32 H 2.767336 2.329971 6.071570 3.302965 4.099140 33 H 3.258779 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344939 3.353590 2.058698 35 H 4.382844 4.941116 6.928964 2.531789 5.190698 36 H 4.786446 3.888612 5.438763 3.106248 5.164699 37 H 3.829635 4.586549 7.060122 3.847238 5.932807 38 H 5.193099 4.597707 6.379753 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324086 3.846814 40 H 6.933468 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442306 42 H 5.844859 3.433861 6.097999 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169388 6.683887 44 H 7.989767 6.364066 7.067372 4.607798 3.129209 45 H 4.428953 8.668094 12.652724 7.015641 7.900108 46 H 4.904741 7.477767 10.168589 4.045342 6.161297 47 H 6.771440 10.836573 14.517395 8.493553 9.611172 48 H 7.113939 9.933207 12.431484 6.284743 8.260954 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965283 2.252688 0.000000 9 N 7.608568 10.732332 12.732994 0.000000 10 C 3.230982 2.969158 4.488045 10.390825 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587288 2.425707 3.605244 10.452200 1.545800 13 C 4.669465 3.409328 4.386215 11.829867 1.533406 14 C 3.018704 5.376506 7.009925 10.085419 2.550052 15 C 1.298405 4.884403 6.488600 8.867676 2.553578 16 C 5.519587 4.296012 4.660025 12.929102 2.574573 17 C 5.495424 3.688846 4.700511 12.221413 2.546873 18 C 1.376535 5.988160 7.756287 6.861725 4.435830 19 C 6.849036 5.215015 5.202814 14.224130 3.864198 20 C 6.830134 4.713758 5.236715 13.573299 3.841973 21 C 6.059428 2.196954 1.323584 12.314975 3.594865 22 C 2.313965 6.459852 7.932407 7.769708 4.804971 23 C 7.391195 5.364039 5.450368 14.493997 4.329291 24 C 2.453225 6.715054 8.616135 5.392294 5.549644 25 C 6.403250 1.322767 1.352569 11.779030 4.116809 26 C 3.743573 7.843611 9.629136 4.830630 6.819563 27 C 2.828297 6.593040 8.676364 4.831228 5.636796 28 C 4.877500 8.717837 10.571954 3.509220 7.924425 29 C 4.213396 7.606976 9.708345 3.509466 6.928210 30 C 5.069973 8.615967 10.612623 2.590977 7.976363 31 C 6.464265 9.754336 11.758190 1.162663 9.295608 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973369 2.730969 4.162089 9.480865 2.159808 34 H 4.067925 3.300848 3.916562 11.132249 2.193589 35 H 2.788831 5.287390 7.161662 9.302558 2.828823 36 H 4.057095 5.499159 6.959186 11.051049 2.764485 37 H 3.250445 6.381110 7.969304 10.119588 3.498866 38 H 3.788917 1.921114 4.050896 9.739354 1.932030 39 H 5.268637 3.537996 4.939605 11.520415 2.709143 40 H 7.581024 6.051590 5.757984 15.063257 4.726869 41 H 7.571757 5.289483 5.822734 13.982248 4.712028 42 H 6.410521 3.226026 2.152651 12.919249 4.004109 43 H 3.358015 7.318713 8.674576 7.741255 5.824133 44 H 7.105982 2.102384 2.149524 11.944770 4.950609 45 H 4.108460 8.207479 9.828101 5.631447 7.095206 46 H 2.446427 5.910078 8.071870 5.650440 4.878555 47 H 5.844302 9.637761 11.410756 3.492093 8.893827 48 H 4.842048 7.791523 9.956126 3.492745 7.269669 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449989 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431398 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938462 5.579250 7.045054 5.325971 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680409 8.326426 6.619285 4.728363 27 C 5.218689 5.878953 7.078323 5.346723 4.120640 28 C 7.360435 7.819857 9.434189 7.689394 5.975594 29 C 6.581060 7.144695 8.348180 6.620497 5.505772 30 C 7.542275 8.027907 9.448897 7.694515 6.305336 31 C 8.916431 9.353274 10.749419 8.998836 7.715493 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124555 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607362 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919239 6.387160 5.615876 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275188 6.979244 45 H 6.356977 6.821951 8.582125 6.943244 4.859593 46 H 4.565197 5.319229 6.248906 4.562718 3.713252 47 H 8.300201 8.702558 10.410473 8.673893 6.872184 48 H 7.043918 7.603020 8.609017 6.935606 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286217 6.826523 4.501790 4.967776 22 C 6.654406 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797223 1.469654 9.267086 9.165124 25 C 4.877424 4.314681 7.252688 5.542762 5.040440 26 C 9.117279 9.143838 2.509713 10.483650 10.510477 27 C 8.133888 7.595250 2.481095 9.431009 8.962486 28 C 10.316545 10.141570 3.778457 11.674542 11.520301 29 C 9.454935 8.764046 3.760549 10.735085 10.120865 30 C 10.473384 9.976698 4.270777 11.794217 11.348875 31 C 11.819981 11.195627 5.699072 13.126111 12.557728 32 H 2.736681 3.856225 4.305582 3.967578 4.822954 33 H 4.135617 4.487368 3.628907 5.466149 5.742812 34 H 2.891524 4.123768 4.787417 4.167559 5.117465 35 H 4.548028 3.839391 4.089584 5.566255 4.988450 36 H 3.346981 3.002522 5.342226 4.128548 3.842474 37 H 4.527342 4.630583 4.294432 5.488985 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213310 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781607 7.099788 4.361672 5.342908 43 H 7.572971 8.328509 2.219775 8.915376 9.581941 44 H 5.763281 4.862500 7.957094 6.323620 5.493068 45 H 9.229251 9.525597 2.744173 10.600413 10.868392 46 H 7.384660 6.650089 2.668757 8.634116 8.002312 47 H 11.240560 11.164882 4.653918 12.608468 12.543402 48 H 9.804377 8.857230 4.628126 11.028217 10.178718 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829484 2.537077 9.800743 0.000000 25 C 2.089262 7.654306 5.589872 7.957187 0.000000 26 C 8.832781 3.023224 11.093419 1.402930 9.031022 27 C 8.047419 3.775618 9.772211 1.402359 7.829150 28 C 9.883727 4.406631 12.200188 2.424391 9.869782 29 C 9.185846 4.956929 11.006876 2.425270 8.778278 30 C 10.048621 5.215270 12.166164 2.801318 9.758640 31 C 11.280691 6.619936 13.437491 4.229632 10.842414 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662904 3.870504 34 H 2.644239 4.596456 5.107482 6.057217 4.134350 35 H 6.395062 4.866626 5.723285 4.890084 6.515651 36 H 6.130170 5.780579 4.312114 6.390233 6.560755 37 H 6.992282 4.638626 5.929270 5.349248 7.579683 38 H 3.676277 5.656399 5.115817 5.627096 3.138940 39 H 4.673779 7.271875 3.372226 7.419978 4.258821 40 H 5.013292 8.508961 2.162165 9.982555 6.291774 41 H 5.752773 9.428328 2.144642 9.837119 5.505495 42 H 1.081205 6.933266 5.137593 8.217415 3.149046 43 H 7.602569 1.080620 9.816390 2.947119 8.460698 44 H 3.135031 8.473566 6.176473 8.521378 1.081467 45 H 8.944282 2.725134 11.329610 2.165027 9.367664 46 H 7.483603 4.041562 8.876605 2.146432 7.166194 47 H 10.711992 5.065678 13.185174 3.407463 10.756204 48 H 9.546149 5.899337 11.167657 3.408630 8.920610 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137002 8.074140 7.515956 8.388963 33 H 5.702578 5.025483 6.817178 6.259833 7.062626 34 H 7.053631 6.555595 8.283051 7.862081 8.645639 35 H 6.244833 4.653606 7.180612 5.842772 7.012819 36 H 7.699455 6.337509 8.754496 7.578650 8.706200 37 H 6.537400 5.502605 7.626076 6.756035 7.725639 38 H 6.922972 5.327190 7.787111 6.403102 7.564549 39 H 8.795957 7.039759 9.685864 8.116182 9.387707 40 H 11.140775 10.253880 12.380380 11.585401 12.589262 41 H 11.208757 9.502722 12.145381 10.583310 11.865244 42 H 9.154058 8.592062 10.284735 9.786228 10.577775 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592880 8.246462 10.320250 9.076187 10.086559 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382948 3.255845 0.000000 34 H 10.009864 2.600634 1.779359 0.000000 35 H 8.253053 3.058782 4.262319 4.741963 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031892 2.474115 4.856191 4.871233 1.774238 38 H 8.735383 4.031689 2.595584 3.460929 3.485535 39 H 10.537995 4.316357 4.524811 4.583186 3.536931 40 H 13.947823 4.492465 6.144168 4.647941 6.436509 41 H 13.011056 5.802915 6.595919 6.117682 5.550417 42 H 11.855702 4.892661 3.584228 2.543385 6.828131 43 H 6.630501 5.142563 4.653862 5.377226 5.923071 44 H 11.074548 6.955244 4.764881 5.186565 7.110757 45 H 4.579416 6.841228 5.856610 7.034458 6.728141 46 H 4.595268 5.568566 4.592434 6.086684 3.763689 47 H 2.674670 8.952494 7.678842 9.101162 8.210640 48 H 2.674656 8.044177 6.784557 8.412436 6.042080 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816763 0.000000 39 H 3.162303 4.703724 2.407471 0.000000 40 H 4.931348 6.133353 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394134 7.165902 4.506794 5.344421 4.653007 43 H 6.815868 5.598942 6.650990 8.332527 9.348824 44 H 7.244220 8.325858 3.662486 4.640538 7.107507 45 H 8.026965 6.782047 7.417670 9.289809 11.168918 46 H 5.484465 4.851466 4.468839 6.039698 9.508459 47 H 9.750032 8.557645 8.798338 10.735790 13.276506 48 H 7.809847 7.144070 6.524234 8.104413 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473563 7.597257 0.000000 44 H 5.767378 4.166331 9.282253 0.000000 45 H 11.639412 9.143765 2.246335 10.010923 0.000000 46 H 8.494641 8.087929 4.795981 7.560292 4.296988 47 H 13.190842 11.066371 4.697613 11.212168 2.451832 48 H 10.536132 10.232594 6.345081 9.104642 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965256518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000002 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1626. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1626. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000462 -0.000002880 -0.000001977 2 9 0.000000293 -0.000002230 -0.000000689 3 9 -0.000000121 0.000001160 -0.000000188 4 8 -0.000000189 0.000001334 0.000000547 5 7 -0.000000097 -0.000000996 0.000002809 6 7 0.000000103 -0.000000187 -0.000001254 7 7 -0.000000196 0.000000269 0.000003431 8 7 -0.000000172 -0.000001145 0.000004919 9 7 -0.000000293 0.000002465 -0.000000026 10 6 -0.000000003 -0.000000024 0.000000115 11 6 0.000000101 -0.000000333 -0.000001589 12 6 0.000000101 -0.000001318 0.000001214 13 6 -0.000000053 0.000000346 -0.000000044 14 6 0.000000038 0.000001000 -0.000002640 15 6 0.000000222 -0.000000977 -0.000001518 16 6 0.000000103 -0.000000815 -0.000000374 17 6 -0.000000193 0.000001764 0.000000359 18 6 0.000000187 -0.000001028 -0.000001330 19 6 0.000000090 -0.000000562 -0.000000463 20 6 -0.000000284 0.000002064 0.000000257 21 6 0.000000050 -0.000001816 0.000003469 22 6 0.000000410 -0.000002579 -0.000001688 23 6 -0.000000080 0.000000898 -0.000000116 24 6 0.000000105 -0.000000318 -0.000001084 25 6 -0.000000302 0.000000171 0.000004718 26 6 0.000000200 -0.000001117 -0.000001184 27 6 -0.000000099 0.000001232 -0.000000733 28 6 0.000000088 -0.000000410 -0.000000931 29 6 -0.000000168 0.000001941 -0.000000372 30 6 -0.000000077 0.000001151 -0.000000572 31 6 -0.000000249 0.000001857 -0.000000226 32 1 0.000000269 -0.000001295 -0.000001978 33 1 0.000000081 -0.000001394 0.000001329 34 1 0.000000239 -0.000002375 0.000000810 35 1 -0.000000098 0.000001926 -0.000002247 36 1 -0.000000013 0.000001429 -0.000002691 37 1 0.000000143 0.000000675 -0.000003800 38 1 -0.000000260 0.000001410 0.000001671 39 1 -0.000000355 0.000002661 0.000000595 40 1 0.000000225 -0.000001477 -0.000000766 41 1 -0.000000413 0.000003198 0.000000504 42 1 0.000000160 -0.000002881 0.000003134 43 1 0.000000515 -0.000003461 -0.000001848 44 1 -0.000000455 0.000001029 0.000005621 45 1 0.000000380 -0.000002326 -0.000001450 46 1 -0.000000198 0.000001861 -0.000000598 47 1 0.000000172 -0.000001059 -0.000000991 48 1 -0.000000367 0.000003161 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001523 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 0.000000016 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= -4.73D-11 DEPred=-2.92D-11 R= 1.62D+00 Trust test= 1.62D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.45770543D-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: 0.72739 0.27261 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 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0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 -0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 -0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 -0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 -0.00000 0.00000 0.00000 0.04996 D50 1.12694 -0.00000 -0.00000 0.00000 0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 -0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 -0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 -0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 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D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.224167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701386 2.561188 2 9 0 -3.564266 -1.136301 1.728143 3 9 0 -6.998728 -1.092921 -1.443932 4 8 0 -0.864812 0.296758 -1.249734 5 7 0 -2.135890 2.031925 0.742686 6 7 0 1.551022 -1.019910 0.226953 7 7 0 -1.833860 2.740144 -0.365694 8 7 0 -3.515686 3.729790 0.759769 9 7 0 8.659673 0.910927 -1.678105 10 6 0 -1.554962 -0.206877 -0.135090 11 6 0 -0.884064 -1.560073 0.255040 12 6 0 -1.434255 0.798756 1.032656 13 6 0 -3.029956 -0.450570 -0.476177 14 6 0 -0.801540 -2.504384 -0.945388 15 6 0 0.479743 -1.381703 0.865172 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507832 -0.232047 -1.769785 18 6 0 2.650981 -0.965553 1.052777 19 6 0 -5.296979 -1.122471 0.166612 20 6 0 -4.838924 -0.442348 -2.115218 21 6 0 -3.140138 2.632424 1.397440 22 6 0 2.402169 -1.304283 2.359819 23 6 0 -5.712415 -0.884550 -1.134641 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691178 3.746061 -0.312315 26 6 0 5.110760 -0.517872 1.271255 27 6 0 4.033820 -0.223832 -0.869055 28 6 0 6.322874 -0.138913 0.720191 29 6 0 5.241075 0.156644 -1.431941 30 6 0 6.395031 0.201305 -0.638396 31 6 0 7.643429 0.592515 -1.211580 32 1 0 -1.525321 -2.012133 1.017936 33 1 0 -0.377108 1.029835 1.187019 34 1 0 -1.850466 0.392193 1.954317 35 1 0 -0.146616 -2.086710 -1.711489 36 1 0 -1.792529 -2.664955 -1.377583 37 1 0 -0.401291 -3.472330 -0.633010 38 1 0 -1.066619 1.250616 -1.305549 39 1 0 -2.801702 0.105745 -2.519910 40 1 0 -5.984013 -1.469542 0.929088 41 1 0 -5.197463 -0.269590 -3.123645 42 1 0 -3.552814 2.246294 2.319181 43 1 0 3.084785 -1.344059 3.196594 44 1 0 -2.712582 4.514155 -1.073329 45 1 0 5.075948 -0.778975 2.323687 46 1 0 3.135670 -0.260234 -1.475042 47 1 0 7.215945 -0.105045 1.334893 48 1 0 5.296540 0.420036 -2.482858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057327 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122575 4.813834 7 N 5.913832 4.733422 6.521567 2.773213 1.349556 8 N 7.137523 4.961749 6.344006 4.780266 2.187893 9 N 9.346055 12.853730 15.787836 9.553876 11.120299 10 C 3.849575 2.893574 5.668573 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655249 2.960590 6.377718 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968283 4.388142 5.656427 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939216 3.806907 6.069621 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124975 5.859981 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128194 5.189116 6.620368 25 C 7.055334 5.363135 6.576571 4.013982 2.087973 26 C 4.698442 8.709034 12.423470 6.536549 7.700310 27 C 4.972833 8.081396 11.081648 4.940904 6.763984 28 C 6.072931 9.988308 13.529916 7.465470 8.732910 29 C 6.289789 9.444145 12.303428 6.110212 7.916141 30 C 6.761423 10.323629 13.480233 7.286163 8.833752 31 C 8.185746 11.715085 14.740673 8.513466 10.076018 32 H 2.767335 2.329973 6.071568 3.302964 4.099142 33 H 3.258788 3.891393 7.434638 2.590950 2.072422 34 H 3.393680 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941121 6.928971 2.531787 5.190698 36 H 4.786443 3.888621 5.438768 3.106244 5.164700 37 H 3.829630 4.586555 7.060124 3.847236 5.932807 38 H 5.193107 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846818 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844859 3.433862 6.098007 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169394 6.683889 44 H 7.989775 6.364061 7.067368 4.607799 3.129209 45 H 4.428953 8.668083 12.652720 7.015638 7.900084 46 H 4.904741 7.477769 10.168596 4.045351 6.161303 47 H 6.771440 10.836563 14.517393 8.493549 9.611148 48 H 7.113939 9.933207 12.431493 6.284748 8.260952 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608568 10.732321 12.732973 0.000000 10 C 3.230980 2.969157 4.488047 10.390821 0.000000 11 C 2.494436 4.447391 5.929826 10.046184 1.559950 12 C 3.587280 2.425707 3.605244 10.452187 1.545800 13 C 4.669464 3.409326 4.386218 11.829866 1.533406 14 C 3.018707 5.376504 7.009927 10.085424 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296008 4.660025 12.929099 2.574573 17 C 5.495425 3.688844 4.700517 12.221415 2.546873 18 C 1.376535 5.988159 7.756280 6.861725 4.435829 19 C 6.849035 5.215010 5.202814 14.224129 3.864198 20 C 6.830136 4.713756 5.236721 13.573303 3.841973 21 C 6.059420 2.196954 1.323584 12.314953 3.594866 22 C 2.313965 6.459857 7.932406 7.769708 4.804972 23 C 7.391196 5.364035 5.450371 14.493999 4.329291 24 C 2.453225 6.715049 8.616123 5.392294 5.549642 25 C 6.403245 1.322767 1.352569 11.779015 4.116809 26 C 3.743573 7.843597 9.629113 4.830630 6.819558 27 C 2.828297 6.593042 8.676361 4.831228 5.636797 28 C 4.877500 8.717822 10.571929 3.509220 7.924419 29 C 4.213396 7.606975 9.708338 3.509466 6.928210 30 C 5.069973 8.615958 10.612605 2.590977 7.976360 31 C 6.464265 9.754325 11.758170 1.162663 9.295604 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973359 2.730971 4.162088 9.480848 2.159808 34 H 4.067916 3.300848 3.916562 11.132233 2.193589 35 H 2.788834 5.287388 7.161663 9.302563 2.828823 36 H 4.057097 5.499156 6.959189 11.051054 2.764484 37 H 3.250450 6.381108 7.969305 10.119597 3.498866 38 H 3.788918 1.921114 4.050898 9.739351 1.932030 39 H 5.268639 3.537997 4.939612 11.520420 2.709143 40 H 7.581023 6.051585 5.757982 15.063255 4.726869 41 H 7.571760 5.289482 5.822742 13.982255 4.712028 42 H 6.410511 3.226026 2.152651 12.919224 4.004112 43 H 3.358015 7.318721 8.674576 7.741255 5.824135 44 H 7.105979 2.102384 2.149524 11.944756 4.950609 45 H 4.108461 8.207461 9.828071 5.631447 7.095199 46 H 2.446427 5.910089 8.071878 5.650440 4.878560 47 H 5.844302 9.637742 11.410724 3.492092 8.893820 48 H 4.842048 7.791527 9.956125 3.492745 7.269671 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449983 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571901 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579240 7.045053 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680393 8.326422 6.619292 4.728364 27 C 5.218689 5.878949 7.078326 5.346723 4.120640 28 C 7.360436 7.819840 9.434185 7.689400 5.975594 29 C 6.581060 7.144689 8.348182 6.620499 5.505772 30 C 7.542275 8.027894 9.448896 7.694520 6.305336 31 C 8.916432 9.353261 10.749418 8.998841 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919245 6.387164 5.615872 43 H 4.944812 5.449404 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821931 8.582119 6.943252 4.859594 46 H 4.565197 5.319231 6.248912 4.562714 3.713252 47 H 8.300201 8.702538 10.410468 8.673902 6.872184 48 H 7.043918 7.603017 8.609021 6.935605 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286223 6.826514 4.501792 4.967783 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797224 1.469654 9.267085 9.165126 25 C 4.877421 4.314683 7.252685 5.542759 5.040441 26 C 9.117273 9.143837 2.509713 10.483645 10.510476 27 C 8.133889 7.595255 2.481095 9.431012 8.962492 28 C 10.316539 10.141570 3.778457 11.674537 11.520301 29 C 9.454935 8.764052 3.760550 10.735087 10.120872 30 C 10.473381 9.976700 4.270777 11.794216 11.348878 31 C 11.819978 11.195630 5.699072 13.126110 12.557732 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548034 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781615 7.099776 4.361678 5.342918 43 H 7.572968 8.328511 2.219776 8.915372 9.581941 44 H 5.763277 4.862500 7.957093 6.323616 5.493067 45 H 9.229243 9.525594 2.744174 10.600405 10.868389 46 H 7.384664 6.650097 2.668757 8.634122 8.002321 47 H 11.240552 11.164880 4.653918 12.608462 12.543401 48 H 9.804380 8.857237 4.628126 11.028221 10.178727 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039559 8.844992 0.000000 24 C 7.829471 2.537077 9.800744 0.000000 25 C 2.089262 7.654310 5.589871 7.957180 0.000000 26 C 8.832757 3.023224 11.093417 1.402930 9.031005 27 C 8.047414 3.775618 9.772215 1.402359 7.829152 28 C 9.883702 4.406631 12.200186 2.424391 9.869763 29 C 9.185838 4.956929 11.006881 2.425270 8.778275 30 C 10.048603 5.215271 12.166166 2.801318 9.758628 31 C 11.280671 6.619936 13.437493 4.229632 10.842400 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662891 3.870505 34 H 2.644239 4.596451 5.107483 6.057205 4.134350 35 H 6.395064 4.866626 5.723291 4.890088 6.515651 36 H 6.130174 5.780579 4.312119 6.390236 6.560754 37 H 6.992284 4.638625 5.929273 5.349253 7.579683 38 H 3.676278 5.656405 5.115815 5.627097 3.138941 39 H 4.673786 7.271877 3.372226 7.419981 4.258825 40 H 5.013293 8.508956 2.162165 9.982552 6.291769 41 H 5.752781 9.428328 2.144642 9.837122 5.505497 42 H 1.081205 6.933258 5.137601 8.217399 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460703 44 H 3.135031 8.473571 6.176470 8.521373 1.081467 45 H 8.944252 2.725134 11.329605 2.165027 9.367641 46 H 7.483608 4.041562 8.876613 2.146432 7.166205 47 H 10.711961 5.065678 13.185170 3.407463 10.756179 48 H 9.546146 5.899338 11.167664 3.408631 8.920613 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702559 5.025476 6.817158 6.259823 7.062610 34 H 7.053613 6.555589 8.283032 7.862072 8.645625 35 H 6.244839 4.653607 7.180618 5.842774 7.012823 36 H 7.699461 6.337509 8.754502 7.578652 8.706204 37 H 6.537412 5.502605 7.626088 6.756037 7.725647 38 H 6.922967 5.327195 7.787106 6.403105 7.564547 39 H 8.795958 7.039766 9.685865 8.116189 9.387711 40 H 11.140769 10.253882 12.380374 11.585402 12.589260 41 H 11.208758 9.502730 12.145383 10.583318 11.865249 42 H 9.154031 8.592054 10.284707 9.786217 10.577754 43 H 2.914462 4.322624 4.250901 5.322126 5.296511 44 H 9.592865 8.246466 10.320233 9.076187 10.086549 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382931 3.255848 0.000000 34 H 10.009849 2.600637 1.779359 0.000000 35 H 8.253058 3.058782 4.262314 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522286 1.776201 37 H 9.031901 2.474114 4.856190 4.871233 1.774238 38 H 8.735380 4.031689 2.595585 3.460929 3.485533 39 H 10.537999 4.316353 4.524811 4.583188 3.536931 40 H 13.947821 4.492464 6.144168 4.647942 6.436517 41 H 13.011062 5.802911 6.595920 6.117683 5.550421 42 H 11.855679 4.892665 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653865 5.377222 5.923070 44 H 11.074536 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856588 7.034435 6.728149 46 H 4.595268 5.568565 4.592434 6.086683 3.763685 47 H 2.674670 8.952495 7.678819 9.101139 8.210648 48 H 2.674656 8.044177 6.784550 8.412430 6.042080 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506796 5.344429 4.653012 43 H 6.815867 5.598940 6.650998 8.332531 9.348819 44 H 7.244218 8.325857 3.662487 4.640541 7.107501 45 H 8.026973 6.782062 7.417663 9.289808 11.168909 46 H 5.484462 4.851461 4.468851 6.039708 9.508464 47 H 9.750039 8.557659 8.798330 10.735790 13.276498 48 H 7.809846 7.144069 6.524240 8.104423 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473564 7.597250 0.000000 44 H 5.767378 4.166331 9.282261 0.000000 45 H 11.639411 9.143731 2.246335 10.010901 0.000000 46 H 8.494651 8.087931 4.795982 7.560306 4.296988 47 H 13.190843 11.066336 4.697613 11.212145 2.451832 48 H 10.536142 10.232588 6.345081 9.104648 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966301630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 14. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2520 991. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2125. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2409 765. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000459 -0.000002891 -0.000001917 2 9 0.000000319 -0.000002229 -0.000000707 3 9 -0.000000117 0.000001163 -0.000000190 4 8 -0.000000188 0.000001364 0.000000574 5 7 -0.000000022 -0.000001009 0.000002656 6 7 0.000000083 -0.000000170 -0.000001297 7 7 -0.000000249 0.000000296 0.000003511 8 7 -0.000000183 -0.000001106 0.000004827 9 7 -0.000000242 0.000002483 -0.000000051 10 6 -0.000000012 0.000000073 0.000000058 11 6 0.000000155 -0.000000391 -0.000001539 12 6 0.000000085 -0.000001286 0.000001210 13 6 -0.000000020 0.000000306 0.000000034 14 6 0.000000034 0.000001007 -0.000002642 15 6 0.000000195 -0.000000982 -0.000001519 16 6 0.000000109 -0.000000810 -0.000000384 17 6 -0.000000250 0.000001770 0.000000289 18 6 0.000000214 -0.000001068 -0.000001349 19 6 0.000000094 -0.000000564 -0.000000457 20 6 -0.000000256 0.000002071 0.000000261 21 6 0.000000001 -0.000001838 0.000003563 22 6 0.000000378 -0.000002538 -0.000001703 23 6 -0.000000109 0.000000885 -0.000000132 24 6 0.000000096 -0.000000312 -0.000001067 25 6 -0.000000242 0.000000122 0.000004728 26 6 0.000000256 -0.000001133 -0.000001157 27 6 -0.000000098 0.000001259 -0.000000724 28 6 0.000000125 -0.000000404 -0.000001008 29 6 -0.000000120 0.000001982 -0.000000390 30 6 -0.000000035 0.000001148 -0.000000546 31 6 -0.000000417 0.000001802 -0.000000154 32 1 0.000000265 -0.000001277 -0.000001977 33 1 0.000000091 -0.000001409 0.000001334 34 1 0.000000231 -0.000002373 0.000000808 35 1 -0.000000098 0.000001917 -0.000002255 36 1 -0.000000012 0.000001431 -0.000002688 37 1 0.000000140 0.000000674 -0.000003797 38 1 -0.000000268 0.000001382 0.000001689 39 1 -0.000000356 0.000002674 0.000000613 40 1 0.000000219 -0.000001480 -0.000000758 41 1 -0.000000407 0.000003196 0.000000507 42 1 0.000000152 -0.000002915 0.000003164 43 1 0.000000519 -0.000003459 -0.000001842 44 1 -0.000000449 0.000001026 0.000005627 45 1 0.000000353 -0.000002350 -0.000001477 46 1 -0.000000199 0.000001880 -0.000000617 47 1 0.000000164 -0.000001084 -0.000000991 48 1 -0.000000389 0.000003166 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000024 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= 6.82D-12 DEPred=-2.22D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-9.92358754D-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: 0.41045 0.58955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 -0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 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0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 -0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 -0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 -0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 -0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 -0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 -0.00000 -0.00000 -0.00000 -0.02558 D16 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 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D42 -3.06528 0.00000 -0.00000 0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 -0.00000 0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 -0.00000 0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 -0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 -0.00000 -0.00000 -0.00000 -0.00000 0.04995 D50 1.12695 0.00000 -0.00000 -0.00000 -0.00000 1.12694 D51 -2.01067 0.00000 -0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98606 -0.00000 -0.00000 -0.00000 -0.00000 -0.98606 D53 2.15951 -0.00000 -0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 0.00000 -0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 -0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 -0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D87 -3.14016 0.00000 0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11895 0.00000 0.00001 0.00000 0.00001 -3.11894 D90 0.02289 0.00000 0.00001 0.00000 0.00001 0.02290 D91 0.02149 0.00000 0.00001 0.00000 0.00001 0.02150 D92 -3.11986 0.00000 0.00001 0.00000 0.00001 -3.11985 D93 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.910947D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701371 2.561193 2 9 0 -3.564268 -1.136306 1.728141 3 9 0 -6.998723 -1.092927 -1.443942 4 8 0 -0.864811 0.296763 -1.249728 5 7 0 -2.135897 2.031926 0.742689 6 7 0 1.551023 -1.019908 0.226955 7 7 0 -1.833864 2.740147 -0.365688 8 7 0 -3.515698 3.729787 0.759768 9 7 0 8.659677 0.910911 -1.678114 10 6 0 -1.554962 -0.206875 -0.135087 11 6 0 -0.884063 -1.560069 0.255043 12 6 0 -1.434260 0.798758 1.032660 13 6 0 -3.029955 -0.450569 -0.476177 14 6 0 -0.801537 -2.504380 -0.945384 15 6 0 0.479744 -1.381697 0.865175 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507829 -0.232045 -1.769786 18 6 0 2.650983 -0.965548 1.052778 19 6 0 -5.296978 -1.122477 0.166606 20 6 0 -4.838920 -0.442348 -2.115222 21 6 0 -3.140150 2.632421 1.397439 22 6 0 2.402170 -1.304271 2.359822 23 6 0 -5.712412 -0.884555 -1.134647 24 6 0 3.947839 -0.566668 0.488030 25 6 0 -2.691184 3.746062 -0.312312 26 6 0 5.110764 -0.517880 1.271251 27 6 0 4.033820 -0.223827 -0.869055 28 6 0 6.322879 -0.138925 0.720186 29 6 0 5.241075 0.156646 -1.431942 30 6 0 6.395034 0.201297 -0.638401 31 6 0 7.643432 0.592502 -1.211587 32 1 0 -1.525318 -2.012129 1.017940 33 1 0 -0.377114 1.029839 1.187026 34 1 0 -1.850473 0.392194 1.954320 35 1 0 -0.146615 -2.086706 -1.711485 36 1 0 -1.792526 -2.664954 -1.377578 37 1 0 -0.401287 -3.472326 -0.633005 38 1 0 -1.066618 1.250621 -1.305542 39 1 0 -2.801698 0.105750 -2.519908 40 1 0 -5.984012 -1.469551 0.929080 41 1 0 -5.197458 -0.269589 -3.123649 42 1 0 -3.552830 2.246288 2.319177 43 1 0 3.084786 -1.344042 3.196597 44 1 0 -2.712587 4.514157 -1.073325 45 1 0 5.075955 -0.778988 2.323682 46 1 0 3.135668 -0.260222 -1.475039 47 1 0 7.215952 -0.105065 1.334884 48 1 0 5.296538 0.420041 -2.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057322 3.612348 6.180061 2.931924 0.000000 6 N 2.560017 5.332290 8.711796 3.122575 4.813840 7 N 5.913825 4.733424 6.521570 2.773214 1.349556 8 N 7.137519 4.961750 6.344003 4.780264 2.187893 9 N 9.346055 12.853735 15.787834 9.553877 11.120313 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655244 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080691 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388140 5.656432 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647152 21 C 5.939213 3.806907 6.069618 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124971 5.859981 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635059 11.128194 5.189115 6.620377 25 C 7.055328 5.363137 6.576572 4.013982 2.087973 26 C 4.698442 8.709041 12.423471 6.536550 7.700324 27 C 4.972833 8.081398 11.081645 4.940902 6.763989 28 C 6.072931 9.988314 13.529917 7.465472 8.732925 29 C 6.289789 9.444148 12.303424 6.110212 7.916149 30 C 6.761423 10.323633 13.480232 7.286164 8.833764 31 C 8.185746 11.715090 14.740671 8.513467 10.076031 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258781 3.891394 7.434638 2.590950 2.072422 34 H 3.393678 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941118 6.928966 2.531788 5.190698 36 H 4.786445 3.888614 5.438765 3.106247 5.164699 37 H 3.829634 4.586551 7.060122 3.847238 5.932807 38 H 5.193101 4.597707 6.379753 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844858 3.433861 6.098000 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169390 6.683887 44 H 7.989768 6.364064 7.067370 4.607798 3.129209 45 H 4.428953 8.668091 12.652723 7.015640 7.900100 46 H 4.904741 7.477769 10.168592 4.045347 6.161303 47 H 6.771440 10.836570 14.517394 8.493552 9.611165 48 H 7.113938 9.933208 12.431488 6.284746 8.260958 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965282 2.252688 0.000000 9 N 7.608568 10.732332 12.732992 0.000000 10 C 3.230982 2.969158 4.488045 10.390824 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587287 2.425707 3.605244 10.452198 1.545800 13 C 4.669465 3.409327 4.386215 11.829868 1.533406 14 C 3.018704 5.376506 7.009925 10.085419 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296011 4.660024 12.929101 2.574573 17 C 5.495425 3.688845 4.700512 12.221414 2.546873 18 C 1.376535 5.988160 7.756286 6.861725 4.435829 19 C 6.849036 5.215013 5.202813 14.224130 3.864198 20 C 6.830135 4.713757 5.236716 13.573300 3.841973 21 C 6.059426 2.196954 1.323584 12.314972 3.594865 22 C 2.313965 6.459853 7.932407 7.769708 4.804971 23 C 7.391195 5.364038 5.450368 14.493998 4.329291 24 C 2.453225 6.715054 8.616133 5.392294 5.549644 25 C 6.403250 1.322767 1.352569 11.779030 4.116809 26 C 3.743573 7.843607 9.629130 4.830630 6.819562 27 C 2.828297 6.593044 8.676367 4.831227 5.636797 28 C 4.877500 8.717833 10.571948 3.509220 7.924423 29 C 4.213396 7.606980 9.708348 3.509466 6.928211 30 C 5.069973 8.615967 10.612621 2.590977 7.976363 31 C 6.464265 9.754335 11.758188 1.162663 9.295608 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973367 2.730970 4.162088 9.480862 2.159808 34 H 4.067923 3.300848 3.916562 11.132246 2.193589 35 H 2.788832 5.287390 7.161662 9.302558 2.828823 36 H 4.057096 5.499159 6.959187 11.051049 2.764485 37 H 3.250446 6.381109 7.969304 10.119589 3.498866 38 H 3.788918 1.921114 4.050896 9.739355 1.932030 39 H 5.268638 3.537996 4.939607 11.520417 2.709143 40 H 7.581024 6.051588 5.757982 15.063257 4.726869 41 H 7.571758 5.289483 5.822736 13.982251 4.712028 42 H 6.410519 3.226026 2.152651 12.919245 4.004110 43 H 3.358015 7.318715 8.674576 7.741255 5.824134 44 H 7.105982 2.102384 2.149524 11.944770 4.950609 45 H 4.108460 8.207473 9.828091 5.631447 7.095204 46 H 2.446427 5.910086 8.071877 5.650440 4.878558 47 H 5.844302 9.637756 11.410747 3.492092 8.893825 48 H 4.842048 7.791530 9.956131 3.492745 7.269671 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571902 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938462 5.579248 7.045054 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680405 8.326425 6.619287 4.728364 27 C 5.218689 5.878954 7.078325 5.346722 4.120640 28 C 7.360436 7.819853 9.434188 7.689395 5.975594 29 C 6.581060 7.144696 8.348182 6.620496 5.505772 30 C 7.542275 8.027905 9.448897 7.694516 6.305336 31 C 8.916431 9.353272 10.749419 8.998836 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629056 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615875 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979245 45 H 6.356977 6.821944 8.582123 6.943247 4.859594 46 H 4.565197 5.319233 6.248909 4.562715 3.713252 47 H 8.300201 8.702552 10.410472 8.673896 6.872184 48 H 7.043918 7.603022 8.609020 6.935604 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286218 6.826521 4.501790 4.967777 22 C 6.654405 7.289130 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797224 1.469654 9.267086 9.165124 25 C 4.877422 4.314681 7.252688 5.542760 5.040440 26 C 9.117277 9.143837 2.509713 10.483648 10.510477 27 C 8.133889 7.595252 2.481095 9.431011 8.962488 28 C 10.316544 10.141570 3.778457 11.674541 11.520301 29 C 9.454936 8.764049 3.760550 10.735087 10.120868 30 C 10.473384 9.976699 4.270777 11.794218 11.348876 31 C 11.819981 11.195629 5.699072 13.126111 12.557730 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123769 4.787415 4.167559 5.117465 35 H 4.548030 3.839392 4.089584 5.566257 4.988451 36 H 3.346983 3.002522 5.342227 4.128550 3.842474 37 H 4.527343 4.630583 4.294433 5.488986 5.574076 38 H 4.015312 2.893671 4.928858 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781609 7.099785 4.361673 5.342910 43 H 7.572970 8.328510 2.219776 8.915375 9.581941 44 H 5.763279 4.862500 7.957095 6.323619 5.493067 45 H 9.229248 9.525596 2.744174 10.600410 10.868391 46 H 7.384662 6.650092 2.668757 8.634119 8.002315 47 H 11.240558 11.164882 4.653918 12.608466 12.543401 48 H 9.804379 8.857233 4.628126 11.028219 10.178722 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829482 2.537077 9.800744 0.000000 25 C 2.089262 7.654307 5.589872 7.957187 0.000000 26 C 8.832774 3.023224 11.093419 1.402930 9.031018 27 C 8.047421 3.775618 9.772212 1.402359 7.829155 28 C 9.883721 4.406631 12.200188 2.424391 9.869777 29 C 9.185848 4.956929 11.006878 2.425270 8.778282 30 C 10.048619 5.215270 12.166165 2.801318 9.758640 31 C 11.280688 6.619936 13.437492 4.229632 10.842414 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662901 3.870504 34 H 2.644239 4.596454 5.107483 6.057214 4.134350 35 H 6.395062 4.866626 5.723286 4.890085 6.515651 36 H 6.130170 5.780579 4.312115 6.390234 6.560755 37 H 6.992282 4.638626 5.929271 5.349248 7.579683 38 H 3.676277 5.656400 5.115816 5.627097 3.138941 39 H 4.673781 7.271875 3.372226 7.419979 4.258822 40 H 5.013291 8.508959 2.162165 9.982555 6.291772 41 H 5.752775 9.428328 2.144642 9.837120 5.505495 42 H 1.081205 6.933264 5.137594 8.217412 3.149046 43 H 7.602569 1.080620 9.816389 2.947119 8.460699 44 H 3.135031 8.473568 6.176472 8.521379 1.081467 45 H 8.944272 2.725134 11.329609 2.165027 9.367656 46 H 7.483609 4.041562 8.876608 2.146432 7.166202 47 H 10.711983 5.065678 13.185173 3.407463 10.756197 48 H 9.546153 5.899337 11.167660 3.408630 8.920617 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388963 33 H 5.702572 5.025483 6.817173 6.259833 7.062623 34 H 7.053626 6.555595 8.283046 7.862081 8.645636 35 H 6.244835 4.653605 7.180614 5.842771 7.012819 36 H 7.699457 6.337508 8.754498 7.578650 8.706200 37 H 6.537404 5.502603 7.626079 6.756033 7.725640 38 H 6.922970 5.327193 7.787110 6.403105 7.564550 39 H 8.795957 7.039762 9.685864 8.116185 9.387709 40 H 11.140773 10.253881 12.380378 11.585402 12.589262 41 H 11.208757 9.502725 12.145381 10.583313 11.865246 42 H 9.154050 8.592063 10.284728 9.786229 10.577772 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592876 8.246468 10.320247 9.076192 10.086559 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382945 3.255846 0.000000 34 H 10.009861 2.600635 1.779359 0.000000 35 H 8.253053 3.058782 4.262317 4.741962 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031893 2.474115 4.856191 4.871233 1.774238 38 H 8.735384 4.031689 2.595584 3.460929 3.485534 39 H 10.537997 4.316356 4.524811 4.583187 3.536931 40 H 13.947823 4.492465 6.144168 4.647942 6.436511 41 H 13.011058 5.802914 6.595919 6.117682 5.550418 42 H 11.855699 4.892662 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653862 5.377225 5.923071 44 H 11.074548 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856603 7.034450 6.728145 46 H 4.595268 5.568565 4.592438 6.086686 3.763685 47 H 2.674670 8.952494 7.678835 9.101155 8.210643 48 H 2.674656 8.044176 6.784558 8.412437 6.042078 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162301 4.703722 2.407471 0.000000 40 H 4.931350 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344423 4.653008 43 H 6.815868 5.598942 6.650992 8.332528 9.348823 44 H 7.244220 8.325858 3.662486 4.640539 7.107505 45 H 8.026968 6.782053 7.417667 9.289808 11.168915 46 H 5.484463 4.851461 4.468846 6.039702 9.508461 47 H 9.750034 8.557649 8.798335 10.735789 13.276504 48 H 7.809845 7.144066 6.524239 8.104417 11.935774 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473563 7.597255 0.000000 44 H 5.767377 4.166331 9.282255 0.000000 45 H 11.639412 9.143754 2.246335 10.010915 0.000000 46 H 8.494645 8.087934 4.795982 7.560302 4.296988 47 H 13.190842 11.066361 4.697613 11.212162 2.451832 48 H 10.536136 10.232597 6.345081 9.104650 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965346614 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2289 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 811 236. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000454 -0.000002905 -0.000001942 2 9 0.000000309 -0.000002227 -0.000000699 3 9 -0.000000123 0.000001164 -0.000000186 4 8 -0.000000192 0.000001350 0.000000557 5 7 0.000000018 -0.000001035 0.000002672 6 7 0.000000087 -0.000000161 -0.000001252 7 7 -0.000000285 0.000000269 0.000003498 8 7 -0.000000132 -0.000001065 0.000004797 9 7 -0.000000298 0.000002475 -0.000000021 10 6 0.000000007 0.000000021 0.000000095 11 6 0.000000131 -0.000000353 -0.000001545 12 6 0.000000073 -0.000001286 0.000001216 13 6 -0.000000030 0.000000324 -0.000000002 14 6 0.000000037 0.000000998 -0.000002640 15 6 0.000000216 -0.000000976 -0.000001539 16 6 0.000000106 -0.000000815 -0.000000367 17 6 -0.000000240 0.000001761 0.000000305 18 6 0.000000207 -0.000001046 -0.000001344 19 6 0.000000083 -0.000000557 -0.000000466 20 6 -0.000000270 0.000002063 0.000000268 21 6 0.000000019 -0.000001828 0.000003539 22 6 0.000000409 -0.000002556 -0.000001725 23 6 -0.000000088 0.000000900 -0.000000136 24 6 0.000000101 -0.000000327 -0.000001046 25 6 -0.000000302 0.000000137 0.000004764 26 6 0.000000203 -0.000001129 -0.000001188 27 6 -0.000000123 0.000001234 -0.000000699 28 6 0.000000082 -0.000000429 -0.000000895 29 6 -0.000000211 0.000001963 -0.000000430 30 6 -0.000000089 0.000001136 -0.000000511 31 6 -0.000000180 0.000001873 -0.000000271 32 1 0.000000266 -0.000001286 -0.000001980 33 1 0.000000087 -0.000001402 0.000001332 34 1 0.000000234 -0.000002374 0.000000806 35 1 -0.000000095 0.000001924 -0.000002255 36 1 -0.000000017 0.000001431 -0.000002691 37 1 0.000000142 0.000000674 -0.000003799 38 1 -0.000000265 0.000001395 0.000001678 39 1 -0.000000348 0.000002661 0.000000606 40 1 0.000000220 -0.000001474 -0.000000755 41 1 -0.000000406 0.000003194 0.000000507 42 1 0.000000151 -0.000002907 0.000003184 43 1 0.000000518 -0.000003464 -0.000001846 44 1 -0.000000453 0.000001017 0.000005629 45 1 0.000000364 -0.000002331 -0.000001471 46 1 -0.000000191 0.000001863 -0.000000616 47 1 0.000000181 -0.000001057 -0.000000990 48 1 -0.000000369 0.000003164 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000014 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 2.73D-12 DEPred=-2.91D-12 R=-9.37D-01 Trust test=-9.37D-01 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-4.67407993D-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: 0.88214 0.11786 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 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 -0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.255940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701401 2.561186 2 9 0 -3.564265 -1.136292 1.728147 3 9 0 -6.998732 -1.092915 -1.443922 4 8 0 -0.864812 0.296749 -1.249740 5 7 0 -2.135881 2.031925 0.742677 6 7 0 1.551019 -1.019913 0.226954 7 7 0 -1.833853 2.740138 -0.365706 8 7 0 -3.515671 3.729795 0.759759 9 7 0 8.659665 0.910953 -1.678097 10 6 0 -1.554961 -0.206882 -0.135093 11 6 0 -0.884066 -1.560078 0.255040 12 6 0 -1.434249 0.798754 1.032649 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801544 -2.504392 -0.945386 15 6 0 0.479741 -1.381709 0.865172 16 6 0 -3.962326 -0.899067 0.459800 17 6 0 -3.507834 -0.232053 -1.769785 18 6 0 2.650979 -0.965559 1.052777 19 6 0 -5.296981 -1.122463 0.166619 20 6 0 -4.838927 -0.442351 -2.115215 21 6 0 -3.140124 2.632430 1.397433 22 6 0 2.402168 -1.304297 2.359818 23 6 0 -5.712418 -0.884547 -1.134634 24 6 0 3.947834 -0.566670 0.488032 25 6 0 -2.691167 3.746059 -0.312327 26 6 0 5.110759 -0.517886 1.271254 27 6 0 4.033813 -0.223814 -0.869049 28 6 0 6.322872 -0.138920 0.720192 29 6 0 5.241067 0.156669 -1.431933 30 6 0 6.395026 0.201318 -0.638391 31 6 0 7.643422 0.592534 -1.211574 32 1 0 -1.525323 -2.012135 1.017937 33 1 0 -0.377100 1.029831 1.187009 34 1 0 -1.850459 0.392196 1.954313 35 1 0 -0.146618 -2.086721 -1.711488 36 1 0 -1.792533 -2.664961 -1.377581 37 1 0 -0.401297 -3.472338 -0.633006 38 1 0 -1.066617 1.250606 -1.305558 39 1 0 -2.801704 0.105734 -2.519912 40 1 0 -5.984014 -1.469529 0.929098 41 1 0 -5.197468 -0.269597 -3.123642 42 1 0 -3.552799 2.246305 2.319177 43 1 0 3.084785 -1.344075 3.196592 44 1 0 -2.712571 4.514151 -1.073345 45 1 0 5.075952 -0.779005 2.323682 46 1 0 3.135661 -0.260207 -1.475033 47 1 0 7.215945 -0.105063 1.334890 48 1 0 5.296528 0.420076 -2.482846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596239 4.267138 6.292363 0.000000 5 N 5.057335 3.612345 6.180061 2.931924 0.000000 6 N 2.560017 5.332285 8.711797 3.122574 4.813826 7 N 5.913842 4.733420 6.521565 2.773213 1.349556 8 N 7.137531 4.961748 6.344009 4.780266 2.187893 9 N 9.346055 12.853722 15.787834 9.553869 11.120276 10 C 3.849579 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906504 14 C 3.917918 4.080699 6.375417 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222214 1.350345 3.589080 3.734581 3.465059 17 C 6.249064 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388143 5.656422 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133872 4.647155 21 C 5.939224 3.806906 6.069624 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124980 5.859984 23 C 7.489814 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635050 11.128193 5.189115 6.620357 25 C 7.055343 5.363133 6.576571 4.013983 2.087973 26 C 4.698443 8.709031 12.423470 6.536551 7.700307 27 C 4.972833 8.081388 11.081645 4.940895 6.763960 28 C 6.072931 9.988303 13.529916 7.465470 8.732902 29 C 6.289789 9.444137 12.303425 6.110203 7.916115 30 C 6.761423 10.323622 13.480232 7.286158 8.833733 31 C 8.185746 11.715078 14.740671 8.513460 10.075997 32 H 2.767334 2.329975 6.071566 3.302964 4.099142 33 H 3.258798 3.891393 7.434639 2.590949 2.072422 34 H 3.393686 2.307500 6.344940 3.353590 2.058698 35 H 4.382838 4.941125 6.928975 2.531786 5.190697 36 H 4.786440 3.888626 5.438772 3.106241 5.164700 37 H 3.829624 4.586559 7.060126 3.847236 5.932807 38 H 5.193115 4.597705 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846820 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351478 5.192145 2.596894 4.754383 5.442310 42 H 5.844865 3.433862 6.098012 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169399 6.683893 44 H 7.989785 6.364059 7.067367 4.607799 3.129209 45 H 4.428954 8.668083 12.652721 7.015644 7.900090 46 H 4.904740 7.477760 10.168593 4.045336 6.161271 47 H 6.771440 10.836559 14.517393 8.493551 9.611144 48 H 7.113938 9.933197 12.431489 6.284734 8.260918 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965268 2.252688 0.000000 9 N 7.608568 10.732298 12.732942 0.000000 10 C 3.230977 2.969157 4.488047 10.390813 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587272 2.425707 3.605244 10.452169 1.545800 13 C 4.669463 3.409325 4.386219 11.829861 1.533406 14 C 3.018710 5.376503 7.009928 10.085431 2.550052 15 C 1.298405 4.884405 6.488598 8.867675 2.553578 16 C 5.519584 4.296007 4.660025 12.929093 2.574573 17 C 5.495425 3.688844 4.700521 12.221412 2.546873 18 C 1.376535 5.988156 7.756274 6.861725 4.435827 19 C 6.849034 5.215008 5.202815 14.224124 3.864199 20 C 6.830135 4.713755 5.236725 13.573300 3.841973 21 C 6.059411 2.196954 1.323584 12.314926 3.594867 22 C 2.313965 6.459862 7.932407 7.769708 4.804974 23 C 7.391195 5.364034 5.450374 14.493996 4.329291 24 C 2.453225 6.715040 8.616111 5.392294 5.549638 25 C 6.403238 1.322767 1.352569 11.778987 4.116809 26 C 3.743573 7.843596 9.629108 4.830630 6.819557 27 C 2.828297 6.593017 8.676333 4.831228 5.636788 28 C 4.877500 8.717816 10.571918 3.509220 7.924417 29 C 4.213396 7.606947 9.708306 3.509466 6.928200 30 C 5.069973 8.615940 10.612582 2.590977 7.976354 31 C 6.464265 9.754304 11.758143 1.162663 9.295597 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973349 2.730971 4.162088 9.480828 2.159808 34 H 4.067908 3.300848 3.916562 11.132215 2.193589 35 H 2.788837 5.287387 7.161664 9.302569 2.828824 36 H 4.057100 5.499155 6.959191 11.051059 2.764484 37 H 3.250456 6.381107 7.969306 10.119609 3.498866 38 H 3.788915 1.921114 4.050898 9.739338 1.932030 39 H 5.268639 3.537997 4.939617 11.520417 2.709143 40 H 7.581021 6.051582 5.757982 15.063249 4.726869 41 H 7.571760 5.289482 5.822746 13.982254 4.712028 42 H 6.410502 3.226026 2.152651 12.919196 4.004113 43 H 3.358015 7.318727 8.674579 7.741255 5.824137 44 H 7.105973 2.102384 2.149524 11.944728 4.950609 45 H 4.108460 8.207471 9.828077 5.631447 7.095202 46 H 2.446426 5.910055 8.071842 5.650440 4.878546 47 H 5.844301 9.637741 11.410719 3.492092 8.893819 48 H 4.842047 7.791490 9.956083 3.492745 7.269658 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449977 5.905586 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571903 6.187058 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579230 7.045050 5.325978 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680390 8.326421 6.619292 4.728364 27 C 5.218689 5.878929 7.078319 5.346731 4.120639 28 C 7.360436 7.819833 9.434183 7.689402 5.975594 29 C 6.581060 7.144668 8.348175 6.620507 5.505771 30 C 7.542275 8.027879 9.448892 7.694525 6.305336 31 C 8.916431 9.353244 10.749413 8.998847 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607373 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615870 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979246 45 H 6.356978 6.821935 8.582122 6.943249 4.859594 46 H 4.565197 5.319205 6.248903 4.562726 3.713251 47 H 8.300201 8.702534 10.410468 8.673901 6.872184 48 H 7.043918 7.602991 8.609012 6.935616 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826507 4.501794 4.967786 22 C 6.654402 7.289132 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797224 1.469654 9.267082 9.165125 25 C 4.877420 4.314685 7.252681 5.542757 5.040442 26 C 9.117272 9.143838 2.509713 10.483644 10.510477 27 C 8.133883 7.595251 2.481094 9.431007 8.962489 28 C 10.316537 10.141570 3.778457 11.674535 11.520302 29 C 9.454929 8.764047 3.760550 10.735082 10.120868 30 C 10.473376 9.976697 4.270777 11.794212 11.348877 31 C 11.819973 11.195627 5.699072 13.126106 12.557730 32 H 2.736680 3.856220 4.305582 3.967575 4.822948 33 H 4.135617 4.487368 3.628893 5.466149 5.742813 34 H 2.891524 4.123770 4.787401 4.167559 5.117467 35 H 4.548037 3.839396 4.089587 5.566265 4.988457 36 H 3.346992 3.002520 5.342229 4.128560 3.842475 37 H 4.527348 4.630582 4.294438 5.488992 5.574076 38 H 4.015310 2.893670 4.928860 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781620 7.099768 4.361682 5.342923 43 H 7.572967 8.328512 2.219775 8.915371 9.581942 44 H 5.763275 4.862501 7.957090 6.323614 5.493067 45 H 9.229243 9.525597 2.744174 10.600406 10.868392 46 H 7.384656 6.650090 2.668757 8.634116 8.002316 47 H 11.240551 11.164882 4.653918 12.608461 12.543402 48 H 9.804371 8.857230 4.628126 11.028215 10.178722 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829458 2.537077 9.800743 0.000000 25 C 2.089262 7.654314 5.589871 7.957170 0.000000 26 C 8.832751 3.023224 11.093417 1.402930 9.031003 27 C 8.047388 3.775618 9.772212 1.402359 7.829125 28 C 9.883690 4.406631 12.200186 2.424391 9.869755 29 C 9.185808 4.956929 11.006877 2.425270 8.778244 30 C 10.048581 5.215271 12.166164 2.801318 9.758607 31 C 11.280645 6.619936 13.437490 4.229632 10.842375 32 H 4.931894 4.210329 4.841154 5.685562 6.023752 33 H 3.201078 3.814179 6.125396 4.662879 3.870505 34 H 2.644239 4.596450 5.107484 6.057194 4.134350 35 H 6.395064 4.866624 5.723295 4.890090 6.515650 36 H 6.130176 5.780577 4.312122 6.390239 6.560754 37 H 6.992285 4.638622 5.929274 5.349259 7.579683 38 H 3.676279 5.656410 5.115814 5.627093 3.138941 39 H 4.673790 7.271880 3.372226 7.419981 4.258828 40 H 5.013293 8.508954 2.162165 9.982550 6.291767 41 H 5.752785 9.428329 2.144642 9.837123 5.505499 42 H 1.081205 6.933257 5.137606 8.217385 3.149046 43 H 7.602569 1.080620 9.816387 2.947119 8.460709 44 H 3.135031 8.473576 6.176469 8.521364 1.081467 45 H 8.944256 2.725134 11.329607 2.165027 9.367651 46 H 7.483575 4.041561 8.876608 2.146432 7.166169 47 H 10.711954 5.065678 13.185170 3.407463 10.756177 48 H 9.546108 5.899337 11.167659 3.408630 8.920571 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702555 5.025451 6.817149 6.259798 7.062592 34 H 7.053607 6.555570 8.283023 7.862052 8.645609 35 H 6.244839 4.653615 7.180620 5.842782 7.012828 36 H 7.699461 6.337516 8.754503 7.578659 8.706209 37 H 6.537412 5.502620 7.626092 6.756053 7.725657 38 H 6.922969 5.327180 7.787104 6.403089 7.564538 39 H 8.795960 7.039762 9.685866 8.116184 9.387709 40 H 11.140767 10.253877 12.380371 11.585397 12.589256 41 H 11.208760 9.502728 12.145384 10.583316 11.865249 42 H 9.154023 8.592029 10.284694 9.786188 10.577731 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592864 8.246439 10.320227 9.076155 10.086528 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382911 3.255850 0.000000 34 H 10.009832 2.600638 1.779359 0.000000 35 H 8.253063 3.058782 4.262312 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031912 2.474114 4.856189 4.871233 1.774238 38 H 8.735369 4.031689 2.595585 3.460929 3.485532 39 H 10.537996 4.316351 4.524812 4.583188 3.536932 40 H 13.947816 4.492464 6.144168 4.647942 6.436521 41 H 13.011061 5.802909 6.595920 6.117684 5.550423 42 H 11.855653 4.892667 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653869 5.377222 5.923068 44 H 11.074510 6.955244 4.764883 5.186565 7.110756 45 H 4.579416 6.841229 5.856593 7.034437 6.728146 46 H 4.595268 5.568566 4.592402 6.086660 3.763698 47 H 2.674670 8.952495 7.678815 9.101134 8.210648 48 H 2.674656 8.044177 6.784519 8.412406 6.042092 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165907 4.506797 5.344434 4.653015 43 H 6.815866 5.598937 6.651004 8.332533 9.348817 44 H 7.244217 8.325857 3.662487 4.640543 7.107499 45 H 8.026970 6.782057 7.417671 9.289812 11.168908 46 H 5.484472 4.851481 4.468828 6.039701 9.508458 47 H 9.750039 8.557660 8.798332 10.735792 13.276496 48 H 7.809856 7.144089 6.524217 8.104415 11.935770 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473565 7.597249 0.000000 44 H 5.767379 4.166331 9.282268 0.000000 45 H 11.639414 9.143733 2.246335 10.010913 0.000000 46 H 8.494647 8.087900 4.795981 7.560269 4.296988 47 H 13.190845 11.066327 4.697614 11.212144 2.451832 48 H 10.536139 10.232552 6.345081 9.104604 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969052504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 738. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2533 994. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000474 -0.000002883 -0.000001918 2 9 0.000000317 -0.000002233 -0.000000719 3 9 -0.000000130 0.000001157 -0.000000197 4 8 -0.000000193 0.000001370 0.000000571 5 7 -0.000000049 -0.000001016 0.000002689 6 7 0.000000073 -0.000000196 -0.000001311 7 7 -0.000000200 0.000000264 0.000003516 8 7 -0.000000188 -0.000001132 0.000004823 9 7 -0.000000233 0.000002478 -0.000000058 10 6 -0.000000043 0.000000075 0.000000064 11 6 0.000000162 -0.000000405 -0.000001528 12 6 0.000000076 -0.000001287 0.000001212 13 6 -0.000000035 0.000000298 0.000000053 14 6 0.000000028 0.000001012 -0.000002636 15 6 0.000000171 -0.000000979 -0.000001527 16 6 0.000000130 -0.000000796 -0.000000421 17 6 -0.000000229 0.000001768 0.000000315 18 6 0.000000223 -0.000001057 -0.000001338 19 6 0.000000113 -0.000000571 -0.000000439 20 6 -0.000000243 0.000002083 0.000000242 21 6 0.000000018 -0.000001826 0.000003545 22 6 0.000000381 -0.000002538 -0.000001683 23 6 -0.000000119 0.000000881 -0.000000108 24 6 0.000000086 -0.000000304 -0.000001091 25 6 -0.000000286 0.000000168 0.000004751 26 6 0.000000273 -0.000001129 -0.000001136 27 6 -0.000000088 0.000001257 -0.000000719 28 6 0.000000147 -0.000000391 -0.000001011 29 6 -0.000000123 0.000001972 -0.000000401 30 6 -0.000000047 0.000001141 -0.000000547 31 6 -0.000000434 0.000001802 -0.000000144 32 1 0.000000268 -0.000001271 -0.000001991 33 1 0.000000086 -0.000001402 0.000001334 34 1 0.000000239 -0.000002367 0.000000802 35 1 -0.000000098 0.000001915 -0.000002257 36 1 -0.000000010 0.000001430 -0.000002688 37 1 0.000000139 0.000000675 -0.000003798 38 1 -0.000000262 0.000001385 0.000001681 39 1 -0.000000362 0.000002678 0.000000610 40 1 0.000000217 -0.000001483 -0.000000761 41 1 -0.000000412 0.000003199 0.000000500 42 1 0.000000163 -0.000002914 0.000003140 43 1 0.000000516 -0.000003461 -0.000001842 44 1 -0.000000443 0.000001021 0.000005625 45 1 0.000000347 -0.000002332 -0.000001475 46 1 -0.000000191 0.000001870 -0.000000625 47 1 0.000000159 -0.000001073 -0.000000988 48 1 -0.000000386 0.000003148 -0.000000113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000024 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= -2.59D-11 DEPred=-2.26D-12 R= 1.15D+01 Trust test= 1.15D+01 RLast= 3.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.07481618D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231681D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003794 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 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0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000038 0.000004 NO Predicted change in Energy=-6.111006D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701351 2.561195 2 9 0 -3.564271 -1.136323 1.728132 3 9 0 -6.998717 -1.092935 -1.443959 4 8 0 -0.864811 0.296779 -1.249718 5 7 0 -2.135910 2.031926 0.742704 6 7 0 1.551026 -1.019905 0.226953 7 7 0 -1.833873 2.740155 -0.365667 8 7 0 -3.515719 3.729780 0.759784 9 7 0 8.659689 0.910873 -1.678127 10 6 0 -1.554964 -0.206868 -0.135082 11 6 0 -0.884060 -1.560062 0.255043 12 6 0 -1.434270 0.798758 1.032671 13 6 0 -3.029954 -0.450566 -0.476179 14 6 0 -0.801533 -2.504369 -0.945387 15 6 0 0.479746 -1.381687 0.865175 16 6 0 -3.962326 -0.899084 0.459786 17 6 0 -3.507826 -0.232034 -1.769787 18 6 0 2.650986 -0.965539 1.052777 19 6 0 -5.296976 -1.122489 0.166593 20 6 0 -4.838915 -0.442340 -2.115228 21 6 0 -3.140170 2.632412 1.397451 22 6 0 2.402171 -1.304253 2.359823 23 6 0 -5.712407 -0.884559 -1.134659 24 6 0 3.947843 -0.566667 0.488026 25 6 0 -2.691199 3.746066 -0.312290 26 6 0 5.110763 -0.517852 1.271254 27 6 0 4.033832 -0.223862 -0.869067 28 6 0 6.322879 -0.138906 0.720186 29 6 0 5.241089 0.156600 -1.431957 30 6 0 6.395042 0.201279 -0.638410 31 6 0 7.643442 0.592473 -1.211598 32 1 0 -1.525314 -2.012126 1.017939 33 1 0 -0.377125 1.029843 1.187043 34 1 0 -1.850485 0.392188 1.954328 35 1 0 -0.146612 -2.086690 -1.711488 36 1 0 -1.792521 -2.664944 -1.377581 37 1 0 -0.401278 -3.472314 -0.633012 38 1 0 -1.066620 1.250636 -1.305527 39 1 0 -2.801694 0.105770 -2.519905 40 1 0 -5.984011 -1.469573 0.929063 41 1 0 -5.197451 -0.269575 -3.123655 42 1 0 -3.552854 2.246271 2.319185 43 1 0 3.084787 -1.344020 3.196598 44 1 0 -2.712600 4.514165 -1.073299 45 1 0 5.075947 -0.778928 2.323692 46 1 0 3.135684 -0.260278 -1.475057 47 1 0 7.215948 -0.105025 1.334890 48 1 0 5.296558 0.419966 -2.482880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596220 4.267137 6.292364 0.000000 5 N 5.057311 3.612351 6.180060 2.931923 0.000000 6 N 2.560017 5.332294 8.711796 3.122576 4.813852 7 N 5.913811 4.733429 6.521573 2.773213 1.349556 8 N 7.137508 4.961755 6.344000 4.780263 2.187893 9 N 9.346055 12.853746 15.787836 9.553886 11.120348 10 C 3.849567 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087567 6.363477 2.390091 3.835012 12 C 3.655233 2.960592 6.377717 2.405321 1.448130 13 C 5.008287 2.369545 4.135253 2.417589 2.906503 14 C 3.917930 4.080683 6.375407 2.818342 5.020775 15 C 1.747011 4.142339 7.832171 3.016265 4.302257 16 C 5.222215 1.350345 3.589080 3.734581 3.465062 17 C 6.249061 3.613359 3.610212 2.745113 3.649696 18 C 2.535368 6.254173 9.968284 4.388137 5.656440 19 C 6.530143 2.332566 2.343219 4.864602 4.502730 20 C 7.395747 4.108254 2.353428 4.133873 4.647150 21 C 5.939204 3.806911 6.069614 4.199994 1.340827 22 C 1.710502 6.002138 10.143476 5.124964 5.859978 23 C 7.489818 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635066 11.128194 5.189116 6.620393 25 C 7.055314 5.363142 6.576573 4.013981 2.087973 26 C 4.698442 8.709044 12.423470 6.536544 7.700325 27 C 4.972834 8.081410 11.081648 4.940917 6.764030 28 C 6.072931 9.988320 13.529916 7.465469 8.732934 29 C 6.289790 9.444161 12.303428 6.110227 7.916193 30 C 6.761423 10.323643 13.480233 7.286170 8.833792 31 C 8.185746 11.715101 14.740672 8.513475 10.076063 32 H 2.767337 2.329968 6.071572 3.302965 4.099139 33 H 3.258765 3.891394 7.434638 2.590950 2.072422 34 H 3.393671 2.307503 6.344938 3.353590 2.058698 35 H 4.382848 4.941111 6.928958 2.531791 5.190699 36 H 4.786450 3.888603 5.438758 3.106252 5.164699 37 H 3.829644 4.586543 7.060119 3.847239 5.932807 38 H 5.193089 4.597708 6.379754 0.976568 2.439066 39 H 6.457731 4.491118 4.495504 2.324087 3.846812 40 H 6.933469 2.569963 2.608202 5.837234 5.206064 41 H 8.351478 5.192145 2.596894 4.754384 5.442304 42 H 5.844851 3.433863 6.097993 4.874747 2.130485 43 H 2.445342 6.812451 11.102922 6.169382 6.683882 44 H 7.989754 6.364069 7.067373 4.607797 3.129209 45 H 4.428953 8.668090 12.652720 7.015626 7.900083 46 H 4.904742 7.477785 10.168597 4.045374 6.161361 47 H 6.771439 10.836574 14.517392 8.493545 9.611165 48 H 7.113939 9.933224 12.431493 6.284769 8.261016 6 7 8 9 10 6 N 0.000000 7 N 5.093799 0.000000 8 N 6.965295 2.252688 0.000000 9 N 7.608568 10.732365 12.733036 0.000000 10 C 3.230987 2.969158 4.488044 10.390835 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587299 2.425706 3.605244 10.452225 1.545800 13 C 4.669467 3.409329 4.386213 11.829875 1.533406 14 C 3.018700 5.376507 7.009924 10.085410 2.550052 15 C 1.298405 4.884403 6.488602 8.867676 2.553578 16 C 5.519589 4.296015 4.660026 12.929110 2.574573 17 C 5.495425 3.688845 4.700507 12.221418 2.546873 18 C 1.376536 5.988164 7.756295 6.861725 4.435831 19 C 6.849037 5.215017 5.202814 14.224136 3.864198 20 C 6.830135 4.713758 5.236710 13.573302 3.841973 21 C 6.059440 2.196954 1.323584 12.315013 3.594864 22 C 2.313965 6.459845 7.932404 7.769708 4.804968 23 C 7.391196 5.364040 5.450365 14.494001 4.329291 24 C 2.453225 6.715066 8.616152 5.392294 5.549649 25 C 6.403259 1.322767 1.352569 11.779069 4.116809 26 C 3.743574 7.843602 9.629132 4.830629 6.819561 27 C 2.828297 6.593085 8.676414 4.831227 5.636813 28 C 4.877501 8.717837 10.571959 3.509220 7.924425 29 C 4.213396 7.607024 9.708401 3.509466 6.928227 30 C 5.069973 8.615992 10.612656 2.590977 7.976373 31 C 6.464265 9.754365 11.758228 1.162663 9.295618 32 H 3.327767 4.959209 6.082585 10.933754 2.142264 33 H 2.973383 2.730968 4.162089 9.480894 2.159808 34 H 4.067937 3.300848 3.916562 11.132274 2.193589 35 H 2.788828 5.287392 7.161661 9.302549 2.828824 36 H 4.057092 5.499161 6.959184 11.051040 2.764485 37 H 3.250438 6.381110 7.969303 10.119571 3.498866 38 H 3.788921 1.921114 4.050895 9.739371 1.932030 39 H 5.268638 3.537994 4.939599 11.520420 2.709144 40 H 7.581026 6.051593 5.757985 15.063263 4.726869 41 H 7.571757 5.289483 5.822728 13.982250 4.712028 42 H 6.410533 3.226026 2.152651 12.919288 4.004108 43 H 3.358015 7.318704 8.674572 7.741255 5.824130 44 H 7.105990 2.102384 2.149524 11.944810 4.950609 45 H 4.108461 8.207449 9.828072 5.631446 7.095196 46 H 2.446428 5.910148 8.071942 5.650439 4.878582 47 H 5.844302 9.637749 11.410747 3.492092 8.893823 48 H 4.842048 7.791592 9.956202 3.492745 7.269692 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066614 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813406 4.486564 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672381 4.449996 5.905589 4.275574 2.218705 19 C 4.435439 4.400202 2.450311 4.832712 5.824580 20 C 4.744298 4.800125 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609348 6.111025 5.431400 22 C 3.910863 4.571900 6.187057 4.756933 2.436326 23 C 5.069567 5.082650 2.795979 5.174582 6.526043 24 C 4.938462 5.579263 7.045057 5.325968 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169019 6.680408 8.326423 6.619289 4.728364 27 C 5.218689 5.878988 7.078335 5.346708 4.120640 28 C 7.360436 7.819861 9.434189 7.689395 5.975594 29 C 6.581060 7.144731 8.348193 6.620482 5.505772 30 C 7.542275 8.027928 9.448904 7.694508 6.305337 31 C 8.916431 9.353297 10.749426 8.998828 7.715493 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149462 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124558 35 H 2.165274 4.185007 3.537874 1.091003 2.743820 36 H 2.170606 4.234961 2.692069 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781539 3.745974 39 H 3.762001 3.869222 2.130359 3.645899 4.943597 40 H 5.145093 5.084899 3.426300 5.607356 6.464671 41 H 5.629058 5.707706 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919236 6.387157 5.615879 43 H 4.944812 5.449400 7.188714 5.797062 3.496168 44 H 6.481071 4.457969 5.010572 7.275188 6.979243 45 H 6.356978 6.821933 8.582117 6.943255 4.859594 46 H 4.565198 5.319280 6.248925 4.562693 3.713253 47 H 8.300201 8.702554 10.410470 8.673898 6.872184 48 H 7.043918 7.603067 8.609035 6.935584 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640177 6.814386 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286213 6.826532 4.501789 4.967771 22 C 6.654407 7.289129 1.372955 8.007507 8.555834 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917201 7.797224 1.469654 9.267089 9.165124 25 C 4.877425 4.314679 7.252693 5.542764 5.040438 26 C 9.117278 9.143834 2.509713 10.483649 10.510473 27 C 8.133899 7.595259 2.481095 9.431018 8.962493 28 C 10.316546 10.141568 3.778458 11.674543 11.520299 29 C 9.454947 8.764056 3.760550 10.735095 10.120873 30 C 10.473391 9.976702 4.270777 11.794223 11.348878 31 C 11.819989 11.195632 5.699072 13.126117 12.557731 32 H 2.736681 3.856228 4.305582 3.967578 4.822957 33 H 4.135617 4.487367 3.628916 5.466149 5.742811 34 H 2.891524 4.123768 4.787427 4.167559 5.117464 35 H 4.548023 3.839389 4.089583 5.566249 4.988446 36 H 3.346974 3.002523 5.342225 4.128540 3.842474 37 H 4.527337 4.630584 4.294429 5.488980 5.574076 38 H 4.015313 2.893672 4.928856 5.069002 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650579 1.083440 3.410889 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676723 4.781601 7.099799 4.361669 5.342902 43 H 7.572972 8.328508 2.219776 8.915378 9.581940 44 H 5.763283 4.862498 7.957098 6.323623 5.493067 45 H 9.229245 9.525588 2.744174 10.600408 10.868385 46 H 7.384676 6.650105 2.668757 8.634129 8.002324 47 H 11.240558 11.164877 4.653918 12.608467 12.543397 48 H 9.804392 8.857245 4.628126 11.028230 10.178730 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039551 8.844995 0.000000 24 C 7.829502 2.537077 9.800745 0.000000 25 C 2.089262 7.654301 5.589873 7.957201 0.000000 26 C 8.832779 3.023223 11.093417 1.402930 9.031014 27 C 8.047466 3.775618 9.772218 1.402359 7.829199 28 C 9.883734 4.406631 12.200187 2.424391 9.869783 29 C 9.185897 4.956929 11.006883 2.425270 8.778332 30 C 10.048652 5.215270 12.166168 2.801318 9.758670 31 C 11.280726 6.619935 13.437495 4.229631 10.842449 32 H 4.931889 4.210330 4.841160 5.685562 6.023750 33 H 3.201080 3.814171 6.125396 4.662920 3.870504 34 H 2.644239 4.596457 5.107482 6.057232 4.134350 35 H 6.395062 4.866629 5.723279 4.890081 6.515651 36 H 6.130167 5.780581 4.312109 6.390230 6.560755 37 H 6.992281 4.638629 5.929268 5.349240 7.579683 38 H 3.676276 5.656391 5.115818 5.627101 3.138940 39 H 4.673774 7.271872 3.372226 7.419978 4.258817 40 H 5.013292 8.508963 2.162165 9.982559 6.291777 41 H 5.752767 9.428326 2.144642 9.837118 5.505492 42 H 1.081205 6.933267 5.137588 8.217434 3.149046 43 H 7.602567 1.080620 9.816390 2.947119 8.460690 44 H 3.135031 8.473559 6.176474 8.521391 1.081467 45 H 8.944258 2.725133 11.329605 2.165027 9.367632 46 H 7.483669 4.041562 8.876616 2.146432 7.166267 47 H 10.711986 5.065677 13.185170 3.407463 10.756191 48 H 9.546217 5.899338 11.167668 3.408630 8.920687 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806949 6.137001 8.074141 7.515955 8.388963 33 H 5.702575 5.025526 6.817183 6.259876 7.062652 34 H 7.053633 6.555628 8.283058 7.862115 8.645661 35 H 6.244837 4.653591 7.180614 5.842757 7.012812 36 H 7.699459 6.337496 8.754497 7.578637 8.706193 37 H 6.537406 5.502578 7.626077 6.756008 7.725625 38 H 6.922963 5.327218 7.787107 6.403132 7.564562 39 H 8.795952 7.039768 9.685861 8.116192 9.387710 40 H 11.140775 10.253889 12.380382 11.585410 12.589268 41 H 11.208752 9.502727 12.145377 10.583316 11.865245 42 H 9.154059 8.592108 10.284745 9.786278 10.577807 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592869 8.246512 10.320249 9.076243 10.086588 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382975 3.255843 0.000000 34 H 10.009888 2.600632 1.779359 0.000000 35 H 8.253045 3.058782 4.262323 4.741964 0.000000 36 H 9.983773 2.497215 4.715092 4.522282 1.776201 37 H 9.031876 2.474115 4.856192 4.871232 1.774238 38 H 8.735399 4.031689 2.595584 3.460929 3.485537 39 H 10.537999 4.316361 4.524810 4.583186 3.536931 40 H 13.947829 4.492465 6.144168 4.647941 6.436503 41 H 13.011057 5.802919 6.595918 6.117680 5.550414 42 H 11.855738 4.892659 3.584229 2.543385 6.828130 43 H 6.630501 5.142563 4.653856 5.377226 5.923074 44 H 11.074584 6.955243 4.764881 5.186565 7.110757 45 H 4.579416 6.841230 5.856588 7.034444 6.728153 46 H 4.595267 5.568564 4.592496 6.086729 3.763661 47 H 2.674669 8.952495 7.678837 9.101161 8.210646 48 H 2.674656 8.044175 6.784612 8.412479 6.042058 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982951 4.816764 0.000000 39 H 3.162308 4.703727 2.407471 0.000000 40 H 4.931339 6.133347 6.047616 4.950174 0.000000 41 H 4.514434 6.282046 4.762394 2.499009 4.299208 42 H 6.394129 7.165899 4.506793 5.344415 4.653006 43 H 6.815870 5.598947 6.650981 8.332524 9.348827 44 H 7.244222 8.325858 3.662486 4.640534 7.107511 45 H 8.026976 6.782067 7.417648 9.289799 11.168915 46 H 5.484444 4.851424 4.468889 6.039715 9.508471 47 H 9.750036 8.557652 8.798327 10.735783 13.276506 48 H 7.809827 7.144032 6.524278 8.104429 11.935784 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473561 7.597258 0.000000 44 H 5.767375 4.166331 9.282244 0.000000 45 H 11.639404 9.143745 2.246334 10.010887 0.000000 46 H 8.494651 8.087991 4.795983 7.560367 4.296988 47 H 13.190836 11.066369 4.697613 11.212152 2.451832 48 H 10.536141 10.232659 6.345082 9.104724 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760316 0.0623262 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3961268783 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1869. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3040 1668. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000388 -0.000002884 -0.000001987 2 9 0.000000266 -0.000002226 -0.000000690 3 9 -0.000000123 0.000001162 -0.000000178 4 8 -0.000000213 0.000001288 0.000000560 5 7 0.000000062 -0.000001006 0.000002697 6 7 0.000000115 -0.000000158 -0.000001168 7 7 -0.000000324 0.000000297 0.000003468 8 7 -0.000000013 -0.000001071 0.000004765 9 7 -0.000000369 0.000002459 0.000000017 10 6 0.000000086 -0.000000057 0.000000089 11 6 0.000000116 -0.000000320 -0.000001575 12 6 0.000000091 -0.000001253 0.000001193 13 6 -0.000000046 0.000000375 -0.000000122 14 6 0.000000041 0.000000976 -0.000002651 15 6 0.000000287 -0.000000974 -0.000001546 16 6 0.000000103 -0.000000842 -0.000000248 17 6 -0.000000240 0.000001764 0.000000312 18 6 0.000000145 -0.000001020 -0.000001388 19 6 0.000000057 -0.000000551 -0.000000482 20 6 -0.000000306 0.000002038 0.000000309 21 6 -0.000000044 -0.000001839 0.000003529 22 6 0.000000473 -0.000002579 -0.000001738 23 6 -0.000000041 0.000000930 -0.000000206 24 6 0.000000130 -0.000000340 -0.000001016 25 6 -0.000000370 0.000000138 0.000004794 26 6 0.000000117 -0.000001130 -0.000001252 27 6 -0.000000145 0.000001223 -0.000000685 28 6 0.000000003 -0.000000465 -0.000000830 29 6 -0.000000260 0.000001954 -0.000000393 30 6 -0.000000108 0.000001134 -0.000000542 31 6 0.000000019 0.000001937 -0.000000371 32 1 0.000000270 -0.000001309 -0.000001963 33 1 0.000000101 -0.000001401 0.000001336 34 1 0.000000213 -0.000002401 0.000000832 35 1 -0.000000091 0.000001943 -0.000002247 36 1 -0.000000023 0.000001433 -0.000002691 37 1 0.000000146 0.000000676 -0.000003801 38 1 -0.000000270 0.000001421 0.000001676 39 1 -0.000000322 0.000002651 0.000000612 40 1 0.000000225 -0.000001475 -0.000000748 41 1 -0.000000401 0.000003191 0.000000526 42 1 0.000000133 -0.000002893 0.000003196 43 1 0.000000545 -0.000003455 -0.000001844 44 1 -0.000000453 0.000001018 0.000005632 45 1 0.000000359 -0.000002360 -0.000001446 46 1 -0.000000188 0.000001879 -0.000000592 47 1 0.000000218 -0.000001064 -0.000000994 48 1 -0.000000358 0.000003186 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001525 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 0.000000039 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= 2.96D-11 DEPred=-6.11D-12 R=-4.84D+00 Trust test=-4.84D+00 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.84573637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17614 0.82386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 0.00000 -0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 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2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 -0.00000 0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 -0.00000 0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 0.00000 2.09587 A84 3.14154 -0.00000 -0.00000 0.00000 -0.00000 3.14154 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 -0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D5 -2.81054 -0.00000 -0.00000 0.00000 -0.00000 -2.81055 D6 -0.73050 0.00000 -0.00000 0.00000 -0.00000 -0.73050 D7 1.39077 -0.00000 -0.00000 0.00000 -0.00000 1.39077 D8 3.10535 0.00000 0.00000 -0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 0.00000 0.00000 -0.00000 0.00000 -0.98479 D11 1.10153 0.00000 0.00000 -0.00000 0.00000 1.10153 D12 -3.12226 0.00000 0.00000 -0.00000 0.00000 -3.12226 D13 2.11188 0.00000 0.00001 -0.00001 0.00000 2.11189 D14 -2.08498 0.00000 0.00001 -0.00001 0.00000 -2.08498 D15 -0.02559 0.00000 0.00001 -0.00001 0.00000 -0.02559 D16 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 -0.00000 0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 -0.00000 0.00000 -0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 0.00000 0.00000 -0.00000 0.00000 -3.13756 D24 0.00514 0.00000 0.00000 -0.00000 0.00000 0.00514 D25 -3.14131 -0.00000 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-3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D88 -0.00191 -0.00000 -0.00000 0.00000 0.00000 -0.00191 D89 -3.11896 0.00000 0.00002 0.00001 0.00003 -3.11893 D90 0.02288 0.00000 0.00002 0.00001 0.00003 0.02290 D91 0.02148 0.00000 0.00002 0.00001 0.00003 0.02150 D92 -3.11987 0.00000 0.00002 0.00001 0.00003 -3.11984 D93 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 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D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.237295D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701365 2.561196 2 9 0 -3.564270 -1.136309 1.728139 3 9 0 -6.998721 -1.092931 -1.443947 4 8 0 -0.864810 0.296766 -1.249725 5 7 0 -2.135900 2.031927 0.742691 6 7 0 1.551024 -1.019908 0.226956 7 7 0 -1.833864 2.740148 -0.365685 8 7 0 -3.515702 3.729786 0.759767 9 7 0 8.659677 0.910905 -1.678119 10 6 0 -1.554963 -0.206873 -0.135085 11 6 0 -0.884062 -1.560068 0.255046 12 6 0 -1.434263 0.798759 1.032663 13 6 0 -3.029954 -0.450569 -0.476177 14 6 0 -0.801536 -2.504379 -0.945381 15 6 0 0.479745 -1.381694 0.865178 16 6 0 -3.962327 -0.899077 0.459792 17 6 0 -3.507828 -0.232044 -1.769786 18 6 0 2.650984 -0.965545 1.052779 19 6 0 -5.296978 -1.122480 0.166603 20 6 0 -4.838917 -0.442348 -2.115224 21 6 0 -3.140155 2.632420 1.397438 22 6 0 2.402170 -1.304265 2.359824 23 6 0 -5.712410 -0.884557 -1.134651 24 6 0 3.947840 -0.566668 0.488029 25 6 0 -2.691186 3.746063 -0.312310 26 6 0 5.110766 -0.517885 1.271249 27 6 0 4.033820 -0.223824 -0.869055 28 6 0 6.322881 -0.138931 0.720182 29 6 0 5.241075 0.156647 -1.431943 30 6 0 6.395035 0.201294 -0.638404 31 6 0 7.643433 0.592497 -1.211591 32 1 0 -1.525318 -2.012128 1.017943 33 1 0 -0.377117 1.029840 1.187031 34 1 0 -1.850477 0.392194 1.954322 35 1 0 -0.146614 -2.086705 -1.711483 36 1 0 -1.792525 -2.664954 -1.377575 37 1 0 -0.401285 -3.472324 -0.633002 38 1 0 -1.066618 1.250623 -1.305539 39 1 0 -2.801696 0.105753 -2.519907 40 1 0 -5.984013 -1.469556 0.929075 41 1 0 -5.197454 -0.269588 -3.123651 42 1 0 -3.552838 2.246286 2.319175 43 1 0 3.084787 -1.344034 3.196599 44 1 0 -2.712587 4.514158 -1.073323 45 1 0 5.075958 -0.778995 2.323679 46 1 0 3.135666 -0.260216 -1.475038 47 1 0 7.215955 -0.105075 1.334880 48 1 0 5.296537 0.420044 -2.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596226 4.267137 6.292364 0.000000 5 N 5.057320 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332291 8.711796 3.122574 4.813843 7 N 5.913822 4.733427 6.521571 2.773213 1.349556 8 N 7.137518 4.961752 6.344003 4.780263 2.187893 9 N 9.346055 12.853738 15.787832 9.553876 11.120319 10 C 3.849571 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655242 2.960592 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080689 6.375410 2.818340 5.020775 15 C 1.747011 4.142339 7.832170 3.016267 4.302256 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254170 9.968283 4.388139 5.656434 19 C 6.530143 2.332566 2.343219 4.864602 4.502730 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939212 3.806909 6.069616 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124969 5.859981 23 C 7.489818 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635061 11.128193 5.189114 6.620380 25 C 7.055325 5.363139 6.576573 4.013981 2.087973 26 C 4.698442 8.709044 12.423472 6.536550 7.700330 27 C 4.972833 8.081399 11.081642 4.940900 6.763991 28 C 6.072931 9.988318 13.529917 7.465472 8.732932 29 C 6.289789 9.444149 12.303422 6.110210 7.916152 30 C 6.761423 10.323636 13.480231 7.286163 8.833769 31 C 8.185746 11.715092 14.740669 8.513466 10.076037 32 H 2.767336 2.329971 6.071571 3.302965 4.099140 33 H 3.258777 3.891394 7.434638 2.590950 2.072422 34 H 3.393678 2.307502 6.344939 3.353590 2.058698 35 H 4.382844 4.941115 6.928963 2.531789 5.190698 36 H 4.786446 3.888611 5.438762 3.106249 5.164699 37 H 3.829636 4.586549 7.060121 3.847238 5.932807 38 H 5.193098 4.597707 6.379753 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324086 3.846814 40 H 6.933469 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442306 42 H 5.844859 3.433862 6.097998 4.874748 2.130485 43 H 2.445343 6.812450 11.102921 6.169387 6.683887 44 H 7.989765 6.364066 7.067373 4.607798 3.129209 45 H 4.428953 8.668095 12.652724 7.015640 7.900107 46 H 4.904741 7.477769 10.168588 4.045344 6.161302 47 H 6.771440 10.836575 14.517395 8.493552 9.611173 48 H 7.113938 9.933209 12.431484 6.284744 8.260959 6 7 8 9 10 6 N 0.000000 7 N 5.093792 0.000000 8 N 6.965285 2.252688 0.000000 9 N 7.608568 10.732336 12.732999 0.000000 10 C 3.230983 2.969158 4.488045 10.390825 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587290 2.425706 3.605244 10.452203 1.545800 13 C 4.669465 3.409328 4.386215 11.829868 1.533406 14 C 3.018703 5.376506 7.009925 10.085417 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519587 4.296013 4.660025 12.929102 2.574573 17 C 5.495424 3.688846 4.700510 12.221412 2.546873 18 C 1.376535 5.988160 7.756289 6.861725 4.435830 19 C 6.849036 5.215015 5.202814 14.224130 3.864198 20 C 6.830134 4.713758 5.236714 13.573298 3.841973 21 C 6.059430 2.196954 1.323584 12.314979 3.594864 22 C 2.313965 6.459851 7.932407 7.769708 4.804971 23 C 7.391195 5.364039 5.450367 14.493997 4.329291 24 C 2.453225 6.715055 8.616138 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779034 4.116809 26 C 3.743573 7.843610 9.629137 4.830629 6.819563 27 C 2.828297 6.593044 8.676369 4.831227 5.636797 28 C 4.877500 8.717838 10.571956 3.509220 7.924425 29 C 4.213396 7.606980 9.708350 3.509466 6.928211 30 C 5.069973 8.615970 10.612627 2.590977 7.976364 31 C 6.464265 9.754338 11.758194 1.162663 9.295609 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973371 2.730969 4.162089 9.480869 2.159808 34 H 4.067927 3.300848 3.916562 11.132252 2.193589 35 H 2.788831 5.287390 7.161661 9.302556 2.828823 36 H 4.057095 5.499160 6.959186 11.051047 2.764485 37 H 3.250444 6.381110 7.969304 10.119585 3.498866 38 H 3.788918 1.921114 4.050895 9.739355 1.932030 39 H 5.268637 3.537996 4.939604 11.520414 2.709143 40 H 7.581024 6.051591 5.757984 15.063257 4.726869 41 H 7.571757 5.289483 5.822733 13.982247 4.712028 42 H 6.410523 3.226026 2.152651 12.919254 4.004109 43 H 3.358015 7.318712 8.674576 7.741255 5.824133 44 H 7.105983 2.102384 2.149524 11.944773 4.950609 45 H 4.108460 8.207478 9.828100 5.631447 7.095206 46 H 2.446427 5.910083 8.071876 5.650439 4.878557 47 H 5.844301 9.637761 11.410757 3.492092 8.893827 48 H 4.842048 7.791529 9.956132 3.492745 7.269671 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813410 4.486564 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449990 5.905588 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832716 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431398 22 C 3.910863 4.571902 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938462 5.579252 7.045054 5.325971 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680411 8.326426 6.619285 4.728364 27 C 5.218689 5.878957 7.078324 5.346721 4.120640 28 C 7.360435 7.819859 9.434189 7.689393 5.975594 29 C 6.581060 7.144699 8.348181 6.620495 5.505772 30 C 7.542274 8.027910 9.448898 7.694514 6.305336 31 C 8.916431 9.353277 10.749419 8.998834 7.715493 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124556 35 H 2.165274 4.185006 3.537876 1.091003 2.743819 36 H 2.170606 4.234962 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781537 3.745976 39 H 3.762000 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607362 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919239 6.387160 5.615877 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979244 45 H 6.356977 6.821950 8.582125 6.943244 4.859593 46 H 4.565197 5.319234 6.248907 4.562715 3.713252 47 H 8.300200 8.702559 10.410473 8.673893 6.872184 48 H 7.043917 7.603025 8.609018 6.935603 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640175 6.814386 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286216 6.826524 4.501790 4.967775 22 C 6.654406 7.289130 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797223 1.469654 9.267087 9.165123 25 C 4.877424 4.314681 7.252689 5.542762 5.040440 26 C 9.117279 9.143837 2.509713 10.483650 10.510476 27 C 8.133889 7.595250 2.481095 9.431010 8.962486 28 C 10.316546 10.141570 3.778457 11.674542 11.520301 29 C 9.454936 8.764047 3.760550 10.735086 10.120865 30 C 10.473385 9.976697 4.270777 11.794218 11.348875 31 C 11.819982 11.195627 5.699072 13.126111 12.557728 32 H 2.736682 3.856226 4.305582 3.967578 4.822954 33 H 4.135617 4.487367 3.628909 5.466149 5.742812 34 H 2.891524 4.123768 4.787419 4.167559 5.117464 35 H 4.548027 3.839390 4.089584 5.566254 4.988449 36 H 3.346980 3.002522 5.342226 4.128547 3.842474 37 H 4.527341 4.630583 4.294431 5.488984 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781606 7.099790 4.361672 5.342907 43 H 7.572972 8.328509 2.219775 8.915377 9.581941 44 H 5.763281 4.862500 7.957095 6.323621 5.493068 45 H 9.229251 9.525596 2.744173 10.600413 10.868392 46 H 7.384661 6.650089 2.668757 8.634117 8.002312 47 H 11.240560 11.164882 4.653918 12.608468 12.543401 48 H 9.804378 8.857230 4.628126 11.028218 10.178718 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039553 8.844995 0.000000 24 C 7.829487 2.537077 9.800743 0.000000 25 C 2.089262 7.654306 5.589873 7.957189 0.000000 26 C 8.832783 3.023224 11.093419 1.402930 9.031022 27 C 8.047424 3.775618 9.772211 1.402359 7.829155 28 C 9.883730 4.406631 12.200188 2.424391 9.869783 29 C 9.185852 4.956929 11.006876 2.425270 8.778283 30 C 10.048625 5.215270 12.166164 2.801318 9.758644 31 C 11.280695 6.619936 13.437490 4.229631 10.842418 32 H 4.931890 4.210330 4.841159 5.685562 6.023751 33 H 3.201080 3.814175 6.125396 4.662906 3.870504 34 H 2.644239 4.596457 5.107482 6.057220 4.134350 35 H 6.395062 4.866627 5.723284 4.890084 6.515650 36 H 6.130169 5.780579 4.312113 6.390233 6.560755 37 H 6.992282 4.638626 5.929270 5.349246 7.579683 38 H 3.676276 5.656397 5.115817 5.627097 3.138940 39 H 4.673778 7.271874 3.372226 7.419977 4.258821 40 H 5.013292 8.508962 2.162165 9.982556 6.291774 41 H 5.752772 9.428327 2.144642 9.837118 5.505495 42 H 1.081205 6.933267 5.137592 8.217419 3.149046 43 H 7.602570 1.080620 9.816390 2.947119 8.460697 44 H 3.135031 8.473565 6.176474 8.521379 1.081467 45 H 8.944282 2.725134 11.329610 2.165027 9.367663 46 H 7.483609 4.041562 8.876605 2.146432 7.166199 47 H 10.711994 5.065678 13.185173 3.407463 10.756204 48 H 9.546156 5.899337 11.167657 3.408630 8.920616 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806948 6.137002 8.074140 7.515956 8.388963 33 H 5.702579 5.025487 6.817180 6.259838 7.062630 34 H 7.053633 6.555599 8.283053 7.862085 8.645642 35 H 6.244833 4.653605 7.180611 5.842770 7.012818 36 H 7.699455 6.337508 8.754495 7.578649 8.706199 37 H 6.537400 5.502602 7.626075 6.756031 7.725637 38 H 6.922971 5.327192 7.787110 6.403104 7.564550 39 H 8.795956 7.039759 9.685863 8.116182 9.387707 40 H 11.140776 10.253881 12.380380 11.585402 12.589263 41 H 11.208756 9.502722 12.145380 10.583310 11.865243 42 H 9.154061 8.592067 10.284739 9.786234 10.577780 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592879 8.246466 10.320251 9.076191 10.086562 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382951 3.255845 0.000000 34 H 10.009868 2.600634 1.779359 0.000000 35 H 8.253051 3.058782 4.262319 4.741963 0.000000 36 H 9.983779 2.497216 4.715091 4.522283 1.776201 37 H 9.031889 2.474115 4.856191 4.871233 1.774238 38 H 8.735384 4.031689 2.595584 3.460929 3.485535 39 H 10.537994 4.316358 4.524810 4.583186 3.536930 40 H 13.947824 4.492465 6.144168 4.647941 6.436508 41 H 13.011055 5.802916 6.595919 6.117682 5.550416 42 H 11.855707 4.892661 3.584229 2.543385 6.828131 43 H 6.630501 5.142563 4.653861 5.377227 5.923072 44 H 11.074551 6.955244 4.764881 5.186565 7.110756 45 H 4.579416 6.841228 5.856610 7.034459 6.728142 46 H 4.595267 5.568565 4.592439 6.086688 3.763686 47 H 2.674669 8.952494 7.678843 9.101163 8.210640 48 H 2.674656 8.044176 6.784562 8.412441 6.042078 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162304 4.703724 2.407471 0.000000 40 H 4.931346 6.133353 6.047615 4.950174 0.000000 41 H 4.514433 6.282045 4.762393 2.499009 4.299208 42 H 6.394133 7.165902 4.506793 5.344419 4.653007 43 H 6.815869 5.598943 6.650988 8.332527 9.348826 44 H 7.244221 8.325858 3.662486 4.640537 7.107508 45 H 8.026966 6.782048 7.417668 9.289808 11.168918 46 H 5.484463 4.851462 4.468843 6.039698 9.508460 47 H 9.750031 8.557644 8.798337 10.735788 13.276507 48 H 7.809844 7.144066 6.524238 8.104413 11.935773 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473563 7.597258 0.000000 44 H 5.767378 4.166331 9.282252 0.000000 45 H 11.639411 9.143766 2.246335 10.010920 0.000000 46 H 8.494640 8.087935 4.795981 7.560297 4.296988 47 H 13.190841 11.066374 4.697613 11.212167 2.451832 48 H 10.536131 10.232601 6.345081 9.104648 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964881916 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2580. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3111 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2044. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3264 2876. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000476 -0.000002881 -0.000001980 2 9 0.000000291 -0.000002226 -0.000000722 3 9 -0.000000174 0.000001152 -0.000000206 4 8 -0.000000191 0.000001340 0.000000561 5 7 -0.000000149 -0.000000980 0.000002856 6 7 0.000000076 -0.000000179 -0.000001289 7 7 -0.000000164 0.000000212 0.000003452 8 7 -0.000000126 -0.000001189 0.000004896 9 7 -0.000000371 0.000002442 0.000000009 10 6 -0.000000054 -0.000000039 0.000000114 11 6 0.000000096 -0.000000330 -0.000001567 12 6 0.000000093 -0.000001303 0.000001202 13 6 -0.000000106 0.000000320 -0.000000015 14 6 0.000000033 0.000001001 -0.000002636 15 6 0.000000199 -0.000000985 -0.000001506 16 6 0.000000153 -0.000000785 -0.000000453 17 6 -0.000000129 0.000001755 0.000000441 18 6 0.000000219 -0.000001036 -0.000001311 19 6 0.000000139 -0.000000564 -0.000000419 20 6 -0.000000272 0.000002078 0.000000217 21 6 0.000000076 -0.000001850 0.000003482 22 6 0.000000387 -0.000002577 -0.000001682 23 6 -0.000000091 0.000000888 -0.000000082 24 6 0.000000106 -0.000000314 -0.000001095 25 6 -0.000000373 0.000000256 0.000004726 26 6 0.000000174 -0.000001127 -0.000001171 27 6 -0.000000120 0.000001225 -0.000000707 28 6 0.000000073 -0.000000446 -0.000000790 29 6 -0.000000316 0.000001933 -0.000000463 30 6 -0.000000195 0.000001107 -0.000000500 31 6 0.000000095 0.000001965 -0.000000390 32 1 0.000000285 -0.000001289 -0.000001989 33 1 0.000000082 -0.000001389 0.000001335 34 1 0.000000248 -0.000002361 0.000000789 35 1 -0.000000097 0.000001921 -0.000002252 36 1 -0.000000002 0.000001431 -0.000002687 37 1 0.000000144 0.000000674 -0.000003802 38 1 -0.000000254 0.000001413 0.000001657 39 1 -0.000000362 0.000002663 0.000000594 40 1 0.000000217 -0.000001479 -0.000000766 41 1 -0.000000420 0.000003201 0.000000488 42 1 0.000000180 -0.000002873 0.000003100 43 1 0.000000517 -0.000003459 -0.000001849 44 1 -0.000000444 0.000001028 0.000005612 45 1 0.000000376 -0.000002316 -0.000001460 46 1 -0.000000180 0.000001856 -0.000000604 47 1 0.000000206 -0.000001044 -0.000000985 48 1 -0.000000350 0.000003158 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000032 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 DE= 7.73D-12 DEPred=-1.24D-11 R=-6.25D-01 Trust test=-6.25D-01 RLast= 6.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.34520817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.50022 0.49978 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001314 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 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-3.14143 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.738722D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701387 2.561187 2 9 0 -3.564266 -1.136302 1.728143 3 9 0 -6.998728 -1.092920 -1.443933 4 8 0 -0.864813 0.296759 -1.249734 5 7 0 -2.135890 2.031925 0.742687 6 7 0 1.551022 -1.019911 0.226953 7 7 0 -1.833860 2.740144 -0.365693 8 7 0 -3.515685 3.729790 0.759771 9 7 0 8.659673 0.910928 -1.678105 10 6 0 -1.554962 -0.206877 -0.135090 11 6 0 -0.884064 -1.560073 0.255039 12 6 0 -1.434255 0.798755 1.032656 13 6 0 -3.029956 -0.450569 -0.476177 14 6 0 -0.801540 -2.504384 -0.945389 15 6 0 0.479743 -1.381703 0.865171 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507832 -0.232046 -1.769785 18 6 0 2.650981 -0.965553 1.052776 19 6 0 -5.296980 -1.122471 0.166612 20 6 0 -4.838924 -0.442347 -2.115218 21 6 0 -3.140137 2.632424 1.397441 22 6 0 2.402168 -1.304284 2.359819 23 6 0 -5.712415 -0.884550 -1.134641 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691177 3.746061 -0.312313 26 6 0 5.110759 -0.517868 1.271256 27 6 0 4.033821 -0.223836 -0.869056 28 6 0 6.322873 -0.138909 0.720192 29 6 0 5.241076 0.156640 -1.431942 30 6 0 6.395031 0.201305 -0.638396 31 6 0 7.643429 0.592515 -1.211580 32 1 0 -1.525321 -2.012133 1.017935 33 1 0 -0.377108 1.029834 1.187019 34 1 0 -1.850466 0.392192 1.954317 35 1 0 -0.146616 -2.086709 -1.711490 36 1 0 -1.792529 -2.664955 -1.377584 37 1 0 -0.401291 -3.472330 -0.633011 38 1 0 -1.066619 1.250616 -1.305548 39 1 0 -2.801702 0.105746 -2.519910 40 1 0 -5.984013 -1.469543 0.929088 41 1 0 -5.197464 -0.269589 -3.123645 42 1 0 -3.552814 2.246294 2.319182 43 1 0 3.084785 -1.344060 3.196593 44 1 0 -2.712582 4.514156 -1.073328 45 1 0 5.075947 -0.778968 2.323688 46 1 0 3.135671 -0.260241 -1.475044 47 1 0 7.215943 -0.105039 1.334894 48 1 0 5.296541 0.420029 -2.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596233 4.267137 6.292363 0.000000 5 N 5.057327 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122575 4.813834 7 N 5.913832 4.733422 6.521567 2.773213 1.349556 8 N 7.137523 4.961750 6.344008 4.780266 2.187893 9 N 9.346055 12.853730 15.787836 9.553876 11.120299 10 C 3.849575 2.893574 5.668573 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655248 2.960590 6.377718 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906504 14 C 3.917922 4.080695 6.375415 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968283 4.388142 5.656427 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647154 21 C 5.939216 3.806907 6.069622 4.199997 1.340827 22 C 1.710502 6.002131 10.143473 5.124975 5.859981 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128194 5.189116 6.620368 25 C 7.055334 5.363135 6.576572 4.013982 2.087973 26 C 4.698442 8.709034 12.423470 6.536548 7.700308 27 C 4.972833 8.081396 11.081648 4.940905 6.763986 28 C 6.072931 9.988307 13.529916 7.465470 8.732909 29 C 6.289789 9.444146 12.303428 6.110213 7.916143 30 C 6.761423 10.323629 13.480233 7.286164 8.833752 31 C 8.185746 11.715085 14.740673 8.513466 10.076018 32 H 2.767335 2.329973 6.071568 3.302964 4.099142 33 H 3.258788 3.891393 7.434638 2.590950 2.072422 34 H 3.393680 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941121 6.928971 2.531787 5.190698 36 H 4.786443 3.888621 5.438769 3.106244 5.164700 37 H 3.829630 4.586555 7.060125 3.847236 5.932807 38 H 5.193107 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846818 40 H 6.933463 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844859 3.433863 6.098008 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169394 6.683889 44 H 7.989775 6.364061 7.067369 4.607799 3.129209 45 H 4.428953 8.668082 12.652719 7.015636 7.900080 46 H 4.904741 7.477771 10.168597 4.045354 6.161308 47 H 6.771440 10.836562 14.517392 8.493548 9.611145 48 H 7.113939 9.933208 12.431493 6.284749 8.260956 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608568 10.732321 12.732972 0.000000 10 C 3.230980 2.969157 4.488047 10.390821 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587280 2.425707 3.605244 10.452187 1.545800 13 C 4.669464 3.409326 4.386218 11.829866 1.533406 14 C 3.018707 5.376504 7.009927 10.085424 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296009 4.660026 12.929099 2.574573 17 C 5.495425 3.688844 4.700518 12.221415 2.546873 18 C 1.376535 5.988159 7.756280 6.861725 4.435828 19 C 6.849035 5.215010 5.202815 14.224129 3.864198 20 C 6.830136 4.713756 5.236722 13.573303 3.841973 21 C 6.059419 2.196954 1.323584 12.314953 3.594867 22 C 2.313965 6.459857 7.932405 7.769708 4.804972 23 C 7.391196 5.364035 5.450372 14.494000 4.329291 24 C 2.453225 6.715049 8.616123 5.392294 5.549642 25 C 6.403245 1.322767 1.352568 11.779015 4.116809 26 C 3.743574 7.843595 9.629110 4.830630 6.819557 27 C 2.828297 6.593044 8.676364 4.831228 5.636798 28 C 4.877501 8.717820 10.571926 3.509220 7.924419 29 C 4.213396 7.606977 9.708340 3.509466 6.928211 30 C 5.069973 8.615958 10.612605 2.590977 7.976361 31 C 6.464265 9.754325 11.758170 1.162663 9.295604 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973359 2.730971 4.162088 9.480848 2.159808 34 H 4.067916 3.300848 3.916562 11.132233 2.193589 35 H 2.788834 5.287388 7.161664 9.302563 2.828823 36 H 4.057097 5.499156 6.959190 11.051054 2.764484 37 H 3.250450 6.381108 7.969306 10.119597 3.498866 38 H 3.788917 1.921114 4.050898 9.739351 1.932030 39 H 5.268639 3.537996 4.939613 11.520420 2.709143 40 H 7.581023 6.051585 5.757984 15.063255 4.726869 41 H 7.571760 5.289482 5.822742 13.982255 4.712028 42 H 6.410511 3.226026 2.152651 12.919224 4.004112 43 H 3.358015 7.318720 8.674576 7.741255 5.824135 44 H 7.105979 2.102384 2.149524 11.944756 4.950609 45 H 4.108461 8.207457 9.828066 5.631447 7.095198 46 H 2.446427 5.910094 8.071883 5.650440 4.878562 47 H 5.844302 9.637739 11.410720 3.492092 8.893819 48 H 4.842048 7.791531 9.956129 3.492745 7.269672 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449982 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609354 6.111029 5.431396 22 C 3.910863 4.571901 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579240 7.045053 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680392 8.326421 6.619292 4.728364 27 C 5.218689 5.878951 7.078327 5.346722 4.120640 28 C 7.360436 7.819839 9.434185 7.689401 5.975594 29 C 6.581060 7.144690 8.348183 6.620498 5.505772 30 C 7.542275 8.027895 9.448896 7.694520 6.305337 31 C 8.916432 9.353261 10.749418 8.998841 7.715493 32 H 1.094339 2.812402 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086388 2.870332 3.919246 6.387164 5.615872 43 H 4.944812 5.449404 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821928 8.582118 6.943254 4.859594 46 H 4.565197 5.319235 6.248913 4.562712 3.713252 47 H 8.300201 8.702536 10.410467 8.673902 6.872184 48 H 7.043918 7.603019 8.609023 6.935604 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826513 4.501793 4.967783 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797224 1.469654 9.267085 9.165126 25 C 4.877421 4.314683 7.252685 5.542759 5.040441 26 C 9.117272 9.143836 2.509713 10.483644 10.510476 27 C 8.133890 7.595256 2.481095 9.431012 8.962492 28 C 10.316539 10.141569 3.778457 11.674537 11.520301 29 C 9.454936 8.764052 3.760550 10.735088 10.120872 30 C 10.473381 9.976700 4.270777 11.794216 11.348879 31 C 11.819979 11.195630 5.699072 13.126110 12.557732 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548034 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781616 7.099776 4.361679 5.342918 43 H 7.572968 8.328511 2.219775 8.915372 9.581941 44 H 5.763277 4.862501 7.957093 6.323616 5.493067 45 H 9.229242 9.525592 2.744174 10.600404 10.868388 46 H 7.384665 6.650099 2.668757 8.634123 8.002322 47 H 11.240552 11.164879 4.653918 12.608461 12.543400 48 H 9.804381 8.857238 4.628126 11.028222 10.178728 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039559 8.844992 0.000000 24 C 7.829470 2.537077 9.800744 0.000000 25 C 2.089262 7.654309 5.589871 7.957180 0.000000 26 C 8.832754 3.023224 11.093416 1.402930 9.031002 27 C 8.047416 3.775618 9.772215 1.402359 7.829154 28 C 9.883699 4.406631 12.200186 2.424391 9.869760 29 C 9.185840 4.956929 11.006881 2.425270 8.778278 30 C 10.048603 5.215271 12.166166 2.801318 9.758628 31 C 11.280671 6.619936 13.437493 4.229632 10.842400 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662891 3.870505 34 H 2.644239 4.596451 5.107483 6.057205 4.134350 35 H 6.395064 4.866626 5.723291 4.890087 6.515651 36 H 6.130174 5.780579 4.312119 6.390236 6.560755 37 H 6.992284 4.638625 5.929273 5.349253 7.579683 38 H 3.676278 5.656405 5.115815 5.627097 3.138941 39 H 4.673787 7.271877 3.372226 7.419981 4.258826 40 H 5.013294 8.508956 2.162165 9.982552 6.291770 41 H 5.752781 9.428328 2.144642 9.837122 5.505498 42 H 1.081205 6.933258 5.137602 8.217399 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460703 44 H 3.135031 8.473571 6.176470 8.521373 1.081467 45 H 8.944248 2.725134 11.329605 2.165027 9.367636 46 H 7.483612 4.041562 8.876614 2.146432 7.166210 47 H 10.711957 5.065678 13.185169 3.407463 10.756175 48 H 9.546149 5.899338 11.167665 3.408630 8.920617 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702557 5.025478 6.817157 6.259825 7.062611 34 H 7.053611 6.555590 8.283031 7.862074 8.645625 35 H 6.244840 4.653606 7.180619 5.842773 7.012823 36 H 7.699462 6.337508 8.754503 7.578651 8.706204 37 H 6.537413 5.502604 7.626089 6.756036 7.725647 38 H 6.922966 5.327197 7.787105 6.403107 7.564547 39 H 8.795957 7.039766 9.685865 8.116190 9.387711 40 H 11.140768 10.253882 12.380374 11.585402 12.589260 41 H 11.208758 9.502730 12.145382 10.583319 11.865249 42 H 9.154028 8.592057 10.284705 9.786219 10.577754 43 H 2.914462 4.322624 4.250901 5.322126 5.296511 44 H 9.592862 8.246469 10.320231 9.076189 10.086549 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382931 3.255848 0.000000 34 H 10.009849 2.600637 1.779359 0.000000 35 H 8.253057 3.058782 4.262314 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522286 1.776201 37 H 9.031900 2.474114 4.856190 4.871233 1.774238 38 H 8.735380 4.031689 2.595585 3.460929 3.485532 39 H 10.537999 4.316353 4.524811 4.583188 3.536931 40 H 13.947821 4.492464 6.144168 4.647942 6.436516 41 H 13.011062 5.802911 6.595920 6.117683 5.550421 42 H 11.855679 4.892665 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653865 5.377222 5.923070 44 H 11.074536 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856585 7.034433 6.728151 46 H 4.595268 5.568565 4.592438 6.086686 3.763682 47 H 2.674670 8.952495 7.678817 9.101137 8.210649 48 H 2.674656 8.044176 6.784553 8.412433 6.042078 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703720 2.407470 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506796 5.344430 4.653013 43 H 6.815867 5.598940 6.650998 8.332531 9.348819 44 H 7.244218 8.325857 3.662487 4.640541 7.107502 45 H 8.026975 6.782065 7.417660 9.289806 11.168908 46 H 5.484460 4.851457 4.468855 6.039710 9.508464 47 H 9.750040 8.557661 8.798328 10.735789 13.276498 48 H 7.809845 7.144067 6.524243 8.104424 11.935777 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473564 7.597250 0.000000 44 H 5.767378 4.166331 9.282261 0.000000 45 H 11.639410 9.143727 2.246334 10.010896 0.000000 46 H 8.494652 8.087936 4.795982 7.560311 4.296988 47 H 13.190842 11.066333 4.697613 11.212141 2.451832 48 H 10.536143 10.232592 6.345081 9.104653 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966149493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3365 2804. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000447 -0.000002906 -0.000001876 2 9 0.000000329 -0.000002232 -0.000000680 3 9 -0.000000079 0.000001171 -0.000000176 4 8 -0.000000188 0.000001356 0.000000562 5 7 0.000000045 -0.000001036 0.000002586 6 7 0.000000130 -0.000000176 -0.000001258 7 7 -0.000000280 0.000000329 0.000003509 8 7 -0.000000193 -0.000001063 0.000004797 9 7 -0.000000268 0.000002471 -0.000000040 10 6 0.000000025 0.000000103 0.000000062 11 6 0.000000161 -0.000000404 -0.000001545 12 6 0.000000075 -0.000001299 0.000001232 13 6 0.000000030 0.000000316 0.000000032 14 6 0.000000038 0.000001010 -0.000002647 15 6 0.000000205 -0.000000965 -0.000001553 16 6 0.000000077 -0.000000828 -0.000000340 17 6 -0.000000314 0.000001776 0.000000209 18 6 0.000000204 -0.000001055 -0.000001388 19 6 0.000000051 -0.000000564 -0.000000489 20 6 -0.000000249 0.000002064 0.000000291 21 6 -0.000000040 -0.000001807 0.000003589 22 6 0.000000407 -0.000002523 -0.000001741 23 6 -0.000000115 0.000000888 -0.000000153 24 6 0.000000093 -0.000000313 -0.000001059 25 6 -0.000000217 0.000000070 0.000004753 26 6 0.000000184 -0.000001139 -0.000001187 27 6 -0.000000111 0.000001234 -0.000000645 28 6 0.000000121 -0.000000426 -0.000000893 29 6 -0.000000227 0.000001974 -0.000000457 30 6 -0.000000112 0.000001125 -0.000000504 31 6 -0.000000235 0.000001862 -0.000000238 32 1 0.000000252 -0.000001277 -0.000001971 33 1 0.000000092 -0.000001413 0.000001330 34 1 0.000000229 -0.000002378 0.000000810 35 1 -0.000000099 0.000001918 -0.000002251 36 1 -0.000000022 0.000001430 -0.000002691 37 1 0.000000139 0.000000674 -0.000003794 38 1 -0.000000273 0.000001380 0.000001703 39 1 -0.000000349 0.000002673 0.000000618 40 1 0.000000223 -0.000001478 -0.000000754 41 1 -0.000000400 0.000003194 0.000000515 42 1 0.000000148 -0.000002927 0.000003187 43 1 0.000000513 -0.000003465 -0.000001841 44 1 -0.000000454 0.000001022 0.000005629 45 1 0.000000363 -0.000002341 -0.000001487 46 1 -0.000000179 0.000001880 -0.000000624 47 1 0.000000188 -0.000001073 -0.000000997 48 1 -0.000000365 0.000003171 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001524 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 0.000000021 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.14D-11 DEPred=-3.74D-12 R= 3.04D+00 Trust test= 3.04D+00 RLast= 4.66D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-5.60429649D-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: 0.63691 0.36309 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.256590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701371 2.561192 2 9 0 -3.564269 -1.136308 1.728140 3 9 0 -6.998723 -1.092927 -1.443943 4 8 0 -0.864811 0.296765 -1.249728 5 7 0 -2.135897 2.031926 0.742691 6 7 0 1.551023 -1.019908 0.226954 7 7 0 -1.833864 2.740147 -0.365686 8 7 0 -3.515698 3.729787 0.759770 9 7 0 8.659678 0.910909 -1.678115 10 6 0 -1.554963 -0.206874 -0.135087 11 6 0 -0.884063 -1.560069 0.255043 12 6 0 -1.434261 0.798757 1.032661 13 6 0 -3.029955 -0.450569 -0.476178 14 6 0 -0.801537 -2.504379 -0.945385 15 6 0 0.479744 -1.381697 0.865175 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507829 -0.232044 -1.769786 18 6 0 2.650983 -0.965547 1.052778 19 6 0 -5.296978 -1.122477 0.166605 20 6 0 -4.838920 -0.442346 -2.115222 21 6 0 -3.140150 2.632420 1.397441 22 6 0 2.402170 -1.304271 2.359822 23 6 0 -5.712412 -0.884554 -1.134648 24 6 0 3.947839 -0.566669 0.488029 25 6 0 -2.691184 3.746062 -0.312309 26 6 0 5.110763 -0.517873 1.271253 27 6 0 4.033822 -0.223834 -0.869057 28 6 0 6.322877 -0.138919 0.720187 29 6 0 5.241077 0.156638 -1.431945 30 6 0 6.395035 0.201296 -0.638401 31 6 0 7.643433 0.592501 -1.211588 32 1 0 -1.525318 -2.012130 1.017939 33 1 0 -0.377114 1.029838 1.187028 34 1 0 -1.850474 0.392192 1.954321 35 1 0 -0.146615 -2.086704 -1.711486 36 1 0 -1.792526 -2.664953 -1.377579 37 1 0 -0.401286 -3.472325 -0.633007 38 1 0 -1.066618 1.250622 -1.305541 39 1 0 -2.801698 0.105753 -2.519908 40 1 0 -5.984012 -1.469553 0.929079 41 1 0 -5.197458 -0.269586 -3.123649 42 1 0 -3.552831 2.246287 2.319179 43 1 0 3.084786 -1.344042 3.196597 44 1 0 -2.712587 4.514158 -1.073322 45 1 0 5.075952 -0.778975 2.323684 46 1 0 3.135671 -0.260235 -1.475043 47 1 0 7.215949 -0.105053 1.334887 48 1 0 5.296542 0.420027 -2.482862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596228 4.267137 6.292364 0.000000 5 N 5.057322 3.612348 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711796 3.122575 4.813840 7 N 5.913824 4.733425 6.521570 2.773213 1.349556 8 N 7.137518 4.961751 6.344004 4.780264 2.187893 9 N 9.346055 12.853736 15.787834 9.553878 11.120315 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080691 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388140 5.656432 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647152 21 C 5.939213 3.806908 6.069618 4.199995 1.340827 22 C 1.710502 6.002135 10.143475 5.124971 5.859981 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635059 11.128194 5.189115 6.620377 25 C 7.055327 5.363138 6.576572 4.013982 2.087973 26 C 4.698442 8.709040 12.423471 6.536548 7.700320 27 C 4.972833 8.081399 11.081645 4.940905 6.763994 28 C 6.072931 9.988314 13.529916 7.465470 8.732923 29 C 6.289789 9.444149 12.303425 6.110214 7.916154 30 C 6.761423 10.323634 13.480232 7.286165 8.833766 31 C 8.185746 11.715091 14.740671 8.513468 10.076033 32 H 2.767336 2.329971 6.071570 3.302965 4.099141 33 H 3.258780 3.891394 7.434638 2.590950 2.072422 34 H 3.393678 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941117 6.928966 2.531788 5.190698 36 H 4.786446 3.888614 5.438764 3.106247 5.164699 37 H 3.829635 4.586551 7.060122 3.847238 5.932807 38 H 5.193100 4.597707 6.379753 0.976568 2.439067 39 H 6.457733 4.491118 4.495504 2.324086 3.846815 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442306 42 H 5.844858 3.433862 6.098001 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169389 6.683887 44 H 7.989767 6.364065 7.067371 4.607798 3.129209 45 H 4.428953 8.668089 12.652722 7.015636 7.900093 46 H 4.904741 7.477772 10.168593 4.045352 6.161313 47 H 6.771440 10.836569 14.517393 8.493549 9.611161 48 H 7.113939 9.933211 12.431489 6.284750 8.260966 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965283 2.252688 0.000000 9 N 7.608568 10.732334 12.732994 0.000000 10 C 3.230982 2.969158 4.488046 10.390825 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587287 2.425707 3.605244 10.452200 1.545800 13 C 4.669465 3.409327 4.386216 11.829869 1.533406 14 C 3.018704 5.376506 7.009925 10.085419 2.550052 15 C 1.298405 4.884403 6.488600 8.867676 2.553578 16 C 5.519587 4.296012 4.660025 12.929102 2.574573 17 C 5.495425 3.688845 4.700512 12.221415 2.546873 18 C 1.376535 5.988160 7.756286 6.861725 4.435829 19 C 6.849036 5.215014 5.202814 14.224131 3.864198 20 C 6.830135 4.713757 5.236716 13.573301 3.841973 21 C 6.059427 2.196954 1.323584 12.314974 3.594865 22 C 2.313965 6.459852 7.932406 7.769708 4.804971 23 C 7.391196 5.364038 5.450368 14.493999 4.329291 24 C 2.453225 6.715054 8.616134 5.392294 5.549644 25 C 6.403250 1.322767 1.352569 11.779032 4.116809 26 C 3.743573 7.843603 9.629126 4.830630 6.819560 27 C 2.828297 6.593050 8.676373 4.831228 5.636800 28 C 4.877500 8.717830 10.571945 3.509220 7.924422 29 C 4.213396 7.606985 9.708354 3.509466 6.928213 30 C 5.069973 8.615968 10.612622 2.590977 7.976364 31 C 6.464265 9.754337 11.758190 1.162663 9.295608 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973368 2.730970 4.162088 9.480865 2.159808 34 H 4.067924 3.300848 3.916562 11.132248 2.193589 35 H 2.788832 5.287389 7.161662 9.302558 2.828823 36 H 4.057095 5.499159 6.959187 11.051049 2.764485 37 H 3.250445 6.381109 7.969304 10.119588 3.498866 38 H 3.788918 1.921114 4.050896 9.739356 1.932030 39 H 5.268638 3.537996 4.939606 11.520418 2.709143 40 H 7.581024 6.051589 5.757984 15.063257 4.726869 41 H 7.571758 5.289483 5.822735 13.982251 4.712028 42 H 6.410520 3.226026 2.152651 12.919247 4.004110 43 H 3.358015 7.318714 8.674575 7.741255 5.824133 44 H 7.105982 2.102384 2.149524 11.944772 4.950609 45 H 4.108460 8.207465 9.828083 5.631447 7.095201 46 H 2.446427 5.910097 8.071888 5.650440 4.878562 47 H 5.844302 9.637750 11.410741 3.492092 8.893823 48 H 4.842048 7.791539 9.956141 3.492745 7.269674 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111027 5.431397 22 C 3.910863 4.571902 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938462 5.579248 7.045054 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680403 8.326423 6.619288 4.728364 27 C 5.218689 5.878959 7.078327 5.346719 4.120640 28 C 7.360436 7.819851 9.434187 7.689396 5.975594 29 C 6.581060 7.144700 8.348183 6.620494 5.505772 30 C 7.542275 8.027906 9.448898 7.694515 6.305336 31 C 8.916431 9.353273 10.749420 8.998836 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745977 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615875 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356978 6.821939 8.582121 6.943250 4.859594 46 H 4.565197 5.319241 6.248912 4.562711 3.713252 47 H 8.300201 8.702549 10.410470 8.673898 6.872184 48 H 7.043918 7.603029 8.609022 6.935601 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286218 6.826521 4.501791 4.967777 22 C 6.654405 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797224 1.469654 9.267086 9.165124 25 C 4.877423 4.314681 7.252688 5.542761 5.040440 26 C 9.117276 9.143836 2.509713 10.483648 10.510476 27 C 8.133891 7.595254 2.481095 9.431012 8.962489 28 C 10.316543 10.141569 3.778457 11.674540 11.520301 29 C 9.454937 8.764050 3.760550 10.735088 10.120869 30 C 10.473384 9.976699 4.270777 11.794218 11.348877 31 C 11.819982 11.195629 5.699072 13.126112 12.557730 32 H 2.736681 3.856224 4.305582 3.967577 4.822953 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123769 4.787416 4.167559 5.117465 35 H 4.548029 3.839392 4.089584 5.566256 4.988451 36 H 3.346982 3.002522 5.342227 4.128550 3.842475 37 H 4.527342 4.630583 4.294433 5.488986 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781608 7.099786 4.361674 5.342910 43 H 7.572970 8.328510 2.219775 8.915375 9.581941 44 H 5.763280 4.862500 7.957094 6.323619 5.493067 45 H 9.229246 9.525594 2.744174 10.600409 10.868389 46 H 7.384665 6.650095 2.668757 8.634121 8.002318 47 H 11.240557 11.164880 4.653918 12.608465 12.543400 48 H 9.804381 8.857236 4.628126 11.028221 10.178724 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039555 8.844994 0.000000 24 C 7.829482 2.537077 9.800744 0.000000 25 C 2.089262 7.654306 5.589872 7.957187 0.000000 26 C 8.832771 3.023224 11.093418 1.402930 9.031013 27 C 8.047427 3.775618 9.772214 1.402359 7.829161 28 C 9.883718 4.406631 12.200187 2.424391 9.869774 29 C 9.185853 4.956929 11.006879 2.425270 8.778287 30 C 10.048620 5.215270 12.166166 2.801318 9.758641 31 C 11.280690 6.619936 13.437492 4.229632 10.842415 32 H 4.931891 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814175 6.125396 4.662902 3.870504 34 H 2.644239 4.596455 5.107482 6.057215 4.134350 35 H 6.395062 4.866627 5.723286 4.890085 6.515651 36 H 6.130171 5.780579 4.312115 6.390234 6.560755 37 H 6.992282 4.638626 5.929271 5.349248 7.579683 38 H 3.676277 5.656399 5.115816 5.627097 3.138940 39 H 4.673780 7.271875 3.372226 7.419979 4.258822 40 H 5.013292 8.508960 2.162165 9.982555 6.291773 41 H 5.752774 9.428328 2.144642 9.837120 5.505495 42 H 1.081205 6.933264 5.137595 8.217413 3.149046 43 H 7.602568 1.080620 9.816389 2.947119 8.460698 44 H 3.135031 8.473566 6.176472 8.521378 1.081467 45 H 8.944265 2.725134 11.329607 2.165027 9.367648 46 H 7.483619 4.041562 8.876610 2.146432 7.166213 47 H 10.711978 5.065678 13.185171 3.407463 10.756191 48 H 9.546162 5.899337 11.167662 3.408631 8.920627 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702570 5.025489 6.817171 6.259838 7.062625 34 H 7.053624 6.555600 8.283045 7.862085 8.645638 35 H 6.244836 4.653603 7.180615 5.842769 7.012819 36 H 7.699458 6.337506 8.754499 7.578648 8.706200 37 H 6.537406 5.502599 7.626081 6.756030 7.725639 38 H 6.922968 5.327197 7.787108 6.403109 7.564551 39 H 8.795956 7.039763 9.685863 8.116187 9.387709 40 H 11.140772 10.253883 12.380378 11.585403 12.589263 41 H 11.208756 9.502726 12.145380 10.583314 11.865246 42 H 9.154047 8.592069 10.284726 9.786234 10.577774 43 H 2.914462 4.322624 4.250901 5.322126 5.296511 44 H 9.592871 8.246474 10.320243 9.076198 10.086560 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382947 3.255846 0.000000 34 H 10.009863 2.600635 1.779359 0.000000 35 H 8.253053 3.058782 4.262318 4.741963 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031892 2.474115 4.856191 4.871233 1.774238 38 H 8.735385 4.031689 2.595585 3.460929 3.485534 39 H 10.537997 4.316356 4.524811 4.583187 3.536931 40 H 13.947824 4.492465 6.144168 4.647941 6.436511 41 H 13.011059 5.802915 6.595919 6.117682 5.550418 42 H 11.855701 4.892662 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653862 5.377225 5.923071 44 H 11.074550 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856597 7.034446 6.728147 46 H 4.595268 5.568565 4.592447 6.086693 3.763681 47 H 2.674670 8.952495 7.678832 9.101153 8.210644 48 H 2.674656 8.044176 6.784566 8.412443 6.042075 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162302 4.703723 2.407471 0.000000 40 H 4.931350 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394136 7.165903 4.506794 5.344422 4.653009 43 H 6.815868 5.598942 6.650991 8.332528 9.348823 44 H 7.244220 8.325858 3.662486 4.640538 7.107506 45 H 8.026971 6.782057 7.417662 9.289806 11.168914 46 H 5.484459 4.851455 4.468854 6.039705 9.508463 47 H 9.750035 8.557652 8.798332 10.735788 13.276503 48 H 7.809842 7.144061 6.524245 8.104420 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473563 7.597255 0.000000 44 H 5.767377 4.166331 9.282254 0.000000 45 H 11.639410 9.143747 2.246335 10.010906 0.000000 46 H 8.494647 8.087943 4.795982 7.560313 4.296988 47 H 13.190841 11.066357 4.697613 11.212155 2.451832 48 H 10.536137 10.232605 6.345081 9.104661 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964925081 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1905. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1603 851. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000428 -0.000002927 -0.000001879 2 9 0.000000330 -0.000002237 -0.000000631 3 9 -0.000000045 0.000001176 -0.000000159 4 8 -0.000000208 0.000001335 0.000000546 5 7 0.000000143 -0.000000990 0.000002478 6 7 0.000000181 -0.000000153 -0.000001190 7 7 -0.000000382 0.000000329 0.000003528 8 7 -0.000000196 -0.000000961 0.000004796 9 7 -0.000000310 0.000002472 -0.000000014 10 6 0.000000100 0.000000058 0.000000106 11 6 0.000000124 -0.000000371 -0.000001575 12 6 0.000000055 -0.000001286 0.000001247 13 6 0.000000071 0.000000354 -0.000000029 14 6 0.000000045 0.000001000 -0.000002644 15 6 0.000000242 -0.000000955 -0.000001582 16 6 0.000000020 -0.000000851 -0.000000299 17 6 -0.000000351 0.000001766 0.000000164 18 6 0.000000166 -0.000001034 -0.000001419 19 6 0.000000005 -0.000000554 -0.000000533 20 6 -0.000000273 0.000002043 0.000000341 21 6 -0.000000045 -0.000001853 0.000003644 22 6 0.000000454 -0.000002538 -0.000001779 23 6 -0.000000094 0.000000915 -0.000000187 24 6 0.000000104 -0.000000332 -0.000001026 25 6 -0.000000152 -0.000000035 0.000004736 26 6 0.000000105 -0.000001136 -0.000001240 27 6 -0.000000150 0.000001200 -0.000000595 28 6 0.000000071 -0.000000458 -0.000000768 29 6 -0.000000327 0.000001956 -0.000000505 30 6 -0.000000135 0.000001121 -0.000000476 31 6 -0.000000025 0.000001921 -0.000000346 32 1 0.000000243 -0.000001295 -0.000001962 33 1 0.000000080 -0.000001408 0.000001328 34 1 0.000000225 -0.000002390 0.000000823 35 1 -0.000000095 0.000001928 -0.000002249 36 1 -0.000000032 0.000001431 -0.000002694 37 1 0.000000140 0.000000674 -0.000003793 38 1 -0.000000267 0.000001398 0.000001686 39 1 -0.000000333 0.000002655 0.000000621 40 1 0.000000234 -0.000001471 -0.000000747 41 1 -0.000000391 0.000003190 0.000000526 42 1 0.000000132 -0.000002919 0.000003227 43 1 0.000000506 -0.000003470 -0.000001846 44 1 -0.000000469 0.000001030 0.000005630 45 1 0.000000380 -0.000002327 -0.000001482 46 1 -0.000000164 0.000001871 -0.000000619 47 1 0.000000208 -0.000001051 -0.000000999 48 1 -0.000000345 0.000003177 -0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000038 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.36D-11 DEPred=-1.26D-12 R= 1.88D+01 Trust test= 1.88D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.65591255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231683D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D5 -2.81055 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 -0.00000 0.00000 0.00000 0.00000 3.10536 D9 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 -0.98478 D11 1.10153 0.00000 0.00000 0.00001 0.00001 1.10153 D12 -3.12226 0.00000 0.00000 0.00001 0.00001 -3.12225 D13 2.11189 0.00000 0.00000 0.00001 0.00001 2.11190 D14 -2.08498 0.00000 0.00000 0.00001 0.00001 -2.08497 D15 -0.02558 0.00000 0.00000 0.00001 0.00001 -0.02557 D16 -0.00528 -0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13755 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00001 0.00001 -0.92398 D31 1.24451 0.00000 0.00000 0.00001 0.00001 1.24452 D32 -2.99043 0.00000 0.00000 0.00001 0.00001 -2.99042 D33 -2.99452 0.00000 0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 0.00000 0.00001 0.00001 -0.82601 D35 1.22222 0.00000 0.00000 0.00001 0.00001 1.22223 D36 1.17262 0.00000 0.00000 0.00001 0.00001 1.17263 D37 -2.94206 0.00000 0.00000 0.00001 0.00001 -2.94205 D38 -0.89382 0.00000 0.00000 0.00001 0.00001 -0.89381 D39 1.16669 -0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12694 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98605 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 D64 -1.25101 0.00000 0.00000 0.00002 0.00002 -1.25099 D65 -2.18515 0.00000 0.00000 0.00002 0.00002 -2.18513 D66 0.92914 0.00000 0.00000 0.00002 0.00002 0.92917 D67 -0.12003 0.00000 0.00000 0.00002 0.00002 -0.12000 D68 2.99427 0.00000 0.00000 0.00002 0.00002 2.99429 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11895 -0.00000 0.00000 -0.00000 -0.00000 -3.11895 D90 0.02289 -0.00000 0.00000 0.00000 0.00000 0.02289 D91 0.02149 -0.00000 0.00000 0.00000 0.00000 0.02149 D92 -3.11986 0.00000 0.00000 0.00000 0.00000 -3.11985 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.440046D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701424 2.561180 2 9 0 -3.564262 -1.136282 1.728153 3 9 0 -6.998738 -1.092904 -1.443907 4 8 0 -0.864814 0.296738 -1.249749 5 7 0 -2.135869 2.031924 0.742669 6 7 0 1.551017 -1.019917 0.226953 7 7 0 -1.833845 2.740132 -0.365720 8 7 0 -3.515650 3.729801 0.759754 9 7 0 8.659657 0.910985 -1.678083 10 6 0 -1.554960 -0.206887 -0.135098 11 6 0 -0.884069 -1.560085 0.255036 12 6 0 -1.434240 0.798752 1.032641 13 6 0 -3.029957 -0.450573 -0.476176 14 6 0 -0.801548 -2.504400 -0.945389 15 6 0 0.479739 -1.381719 0.865168 16 6 0 -3.962326 -0.899060 0.459806 17 6 0 -3.507838 -0.232058 -1.769784 18 6 0 2.650977 -0.965568 1.052776 19 6 0 -5.296982 -1.122452 0.166630 20 6 0 -4.838933 -0.442353 -2.115209 21 6 0 -3.140105 2.632436 1.397429 22 6 0 2.402166 -1.304316 2.359814 23 6 0 -5.712422 -0.884541 -1.134623 24 6 0 3.947830 -0.566672 0.488034 25 6 0 -2.691154 3.746057 -0.312339 26 6 0 5.110755 -0.517886 1.271257 27 6 0 4.033809 -0.223808 -0.869045 28 6 0 6.322866 -0.138912 0.720198 29 6 0 5.241062 0.156683 -1.431926 30 6 0 6.395020 0.201333 -0.638383 31 6 0 7.643415 0.592559 -1.211563 32 1 0 -1.525327 -2.012139 1.017933 33 1 0 -0.377090 1.029824 1.186997 34 1 0 -1.850448 0.392197 1.954307 35 1 0 -0.146621 -2.086731 -1.711491 36 1 0 -1.792538 -2.664966 -1.377584 37 1 0 -0.401306 -3.472347 -0.633008 38 1 0 -1.066617 1.250596 -1.305569 39 1 0 -2.801709 0.105722 -2.519915 40 1 0 -5.984014 -1.469512 0.929112 41 1 0 -5.197476 -0.269601 -3.123635 42 1 0 -3.552775 2.246317 2.319178 43 1 0 3.084784 -1.344101 3.196588 44 1 0 -2.712560 4.514146 -1.073359 45 1 0 5.075947 -0.779010 2.323683 46 1 0 3.135657 -0.260202 -1.475030 47 1 0 7.215939 -0.105054 1.334898 48 1 0 5.296523 0.420096 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744353 4.675411 0.000000 4 O 4.596247 4.267138 6.292363 0.000000 5 N 5.057345 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332281 8.711797 3.122573 4.813816 7 N 5.913854 4.733416 6.521562 2.773212 1.349556 8 N 7.137540 4.961746 6.344014 4.780268 2.187893 9 N 9.346056 12.853713 15.787835 9.553863 11.120248 10 C 3.849584 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390091 3.835012 12 C 3.655265 2.960589 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080705 6.375421 2.818334 5.020775 15 C 1.747011 4.142334 7.832169 3.016275 4.302252 16 C 5.222213 1.350345 3.589080 3.734581 3.465058 17 C 6.249066 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254156 9.968282 4.388145 5.656413 19 C 6.530136 2.332566 2.343219 4.864602 4.502727 20 C 7.395747 4.108254 2.353428 4.133872 4.647157 21 C 5.939231 3.806905 6.069630 4.199999 1.340827 22 C 1.710502 6.002124 10.143470 5.124986 5.859985 23 C 7.489812 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635043 11.128193 5.189114 6.620342 25 C 7.055354 5.363130 6.576570 4.013983 2.087973 26 C 4.698442 8.709023 12.423469 6.536551 7.700292 27 C 4.972833 8.081382 11.081647 4.940892 6.763939 28 C 6.072931 9.988294 13.529915 7.465469 8.732882 29 C 6.289789 9.444129 12.303427 6.110198 7.916091 30 C 6.761423 10.323614 13.480232 7.286155 8.833710 31 C 8.185746 11.715069 14.740672 8.513455 10.075970 32 H 2.767333 2.329977 6.071563 3.302964 4.099144 33 H 3.258811 3.891392 7.434639 2.590949 2.072422 34 H 3.393692 2.307499 6.344941 3.353590 2.058698 35 H 4.382834 4.941130 6.928982 2.531784 5.190696 36 H 4.786437 3.888635 5.438777 3.106237 5.164700 37 H 3.829616 4.586564 7.060129 3.847234 5.932807 38 H 5.193125 4.597705 6.379749 0.976568 2.439068 39 H 6.457740 4.491118 4.495504 2.324085 3.846823 40 H 6.933458 2.569963 2.608202 5.837233 5.206059 41 H 8.351478 5.192145 2.596894 4.754383 5.442312 42 H 5.844870 3.433864 6.098021 4.874754 2.130485 43 H 2.445343 6.812437 11.102914 6.169407 6.683897 44 H 7.989797 6.364055 7.067364 4.607799 3.129209 45 H 4.428954 8.668074 12.652718 7.015646 7.900079 46 H 4.904740 7.477755 10.168596 4.045331 6.161251 47 H 6.771440 10.836550 14.517391 8.493550 9.611125 48 H 7.113938 9.933190 12.431492 6.284727 8.260891 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608568 10.732272 12.732905 0.000000 10 C 3.230973 2.969156 4.488049 10.390805 0.000000 11 C 2.494436 4.447390 5.929827 10.046185 1.559949 12 C 3.587262 2.425707 3.605244 10.452147 1.545800 13 C 4.669461 3.409322 4.386222 11.829856 1.533406 14 C 3.018715 5.376501 7.009930 10.085440 2.550051 15 C 1.298405 4.884405 6.488597 8.867676 2.553579 16 C 5.519581 4.296003 4.660027 12.929087 2.574573 17 C 5.495425 3.688843 4.700527 12.221411 2.546873 18 C 1.376535 5.988152 7.756264 6.861726 4.435825 19 C 6.849032 5.215004 5.202817 14.224121 3.864199 20 C 6.830136 4.713753 5.236731 13.573302 3.841973 21 C 6.059399 2.196954 1.323584 12.314891 3.594869 22 C 2.313965 6.459868 7.932407 7.769708 4.804975 23 C 7.391195 5.364030 5.450378 14.493996 4.329291 24 C 2.453224 6.715029 8.616093 5.392295 5.549634 25 C 6.403230 1.322767 1.352568 11.778955 4.116809 26 C 3.743573 7.843586 9.629089 4.830630 6.819553 27 C 2.828296 6.593000 8.676310 4.831228 5.636781 28 C 4.877500 8.717801 10.571893 3.509220 7.924411 29 C 4.213395 7.606925 9.708277 3.509467 6.928193 30 C 5.069973 8.615919 10.612552 2.590977 7.976347 31 C 6.464265 9.754280 11.758108 1.162663 9.295589 32 H 3.327769 4.959209 6.082591 10.933758 2.142264 33 H 2.973335 2.730973 4.162087 9.480802 2.159807 34 H 4.067896 3.300848 3.916562 11.132192 2.193589 35 H 2.788841 5.287384 7.161666 9.302578 2.828824 36 H 4.057103 5.499151 6.959194 11.051068 2.764483 37 H 3.250463 6.381106 7.969308 10.119626 3.498866 38 H 3.788912 1.921113 4.050899 9.739327 1.932029 39 H 5.268640 3.537998 4.939624 11.520418 2.709143 40 H 7.581020 6.051578 5.757983 15.063245 4.726869 41 H 7.571761 5.289481 5.822754 13.982258 4.712028 42 H 6.410489 3.226026 2.152651 12.919160 4.004116 43 H 3.358015 7.318736 8.674581 7.741256 5.824140 44 H 7.105965 2.102384 2.149524 11.944696 4.950608 45 H 4.108460 8.207465 9.828062 5.631447 7.095200 46 H 2.446426 5.910036 8.071820 5.650440 4.878540 47 H 5.844301 9.637727 11.410693 3.492093 8.893814 48 H 4.842047 7.791464 9.956051 3.492746 7.269649 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155084 3.098697 1.395176 3.813424 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672382 4.449969 5.905584 4.275582 2.218705 19 C 4.435442 4.400202 2.450311 4.832731 5.824576 20 C 4.744295 4.800128 2.441083 4.681986 6.168738 21 C 4.896120 2.530898 3.609359 6.111033 5.431392 22 C 3.910863 4.571903 6.187058 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174595 6.526042 24 C 4.938462 5.579217 7.045048 5.325983 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680376 8.326418 6.619296 4.728363 27 C 5.218689 5.878912 7.078316 5.346738 4.120639 28 C 7.360436 7.819817 9.434180 7.689408 5.975593 29 C 6.581060 7.144648 8.348171 6.620515 5.505771 30 C 7.542275 8.027860 9.448888 7.694533 6.305336 31 C 8.916432 9.353223 10.749409 8.998856 7.715493 32 H 1.094339 2.812405 2.633394 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124544 35 H 2.165274 4.185001 3.537887 1.091003 2.743819 36 H 2.170606 4.234962 2.692078 1.092994 3.440917 37 H 2.162968 4.699322 4.008183 1.093023 2.718731 38 H 3.220052 2.409676 2.727008 3.781532 3.745984 39 H 3.761995 3.869226 2.130359 3.645889 4.943599 40 H 5.145098 5.084898 3.426300 5.607379 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086390 2.870333 3.919254 6.387170 5.615867 43 H 4.944812 5.449409 7.188716 5.797054 3.496168 44 H 6.481071 4.457969 5.010568 7.275185 6.979247 45 H 6.356978 6.821925 8.582119 6.943252 4.859594 46 H 4.565197 5.319188 6.248900 4.562733 3.713251 47 H 8.300201 8.702518 10.410464 8.673907 6.872183 48 H 7.043918 7.602969 8.609008 6.935625 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640167 6.814388 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745218 4.286233 6.826496 4.501797 4.967793 22 C 6.654399 7.289134 1.372955 8.007498 8.555836 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917188 7.797224 1.469653 9.267079 9.165126 25 C 4.877418 4.314687 7.252675 5.542755 5.040444 26 C 9.117266 9.143838 2.509713 10.483639 10.510478 27 C 8.133879 7.595252 2.481094 9.431005 8.962491 28 C 10.316531 10.141570 3.778457 11.674531 11.520302 29 C 9.454924 8.764047 3.760549 10.735080 10.120870 30 C 10.473371 9.976697 4.270777 11.794209 11.348878 31 C 11.819967 11.195626 5.699072 13.126102 12.557732 32 H 2.736679 3.856216 4.305582 3.967574 4.822944 33 H 4.135616 4.487369 3.628883 5.466149 5.742813 34 H 2.891524 4.123771 4.787391 4.167559 5.117468 35 H 4.548043 3.839400 4.089589 5.566273 4.988462 36 H 3.347000 3.002519 5.342231 4.128569 3.842476 37 H 4.527352 4.630581 4.294443 5.488996 5.574076 38 H 4.015309 2.893669 4.928861 5.068996 4.213308 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676737 4.781628 7.099754 4.361689 5.342933 43 H 7.572965 8.328514 2.219775 8.915367 9.581942 44 H 5.763273 4.862502 7.957087 6.323610 5.493067 45 H 9.229238 9.525597 2.744174 10.600401 10.868392 46 H 7.384653 6.650091 2.668756 8.634115 8.002318 47 H 11.240545 11.164881 4.653918 12.608455 12.543402 48 H 9.804367 8.857230 4.628126 11.028213 10.178724 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039567 8.844990 0.000000 24 C 7.829439 2.537077 9.800742 0.000000 25 C 2.089262 7.654318 5.589870 7.957156 0.000000 26 C 8.832731 3.023224 11.093415 1.402929 9.030989 27 C 8.047365 3.775618 9.772212 1.402359 7.829105 28 C 9.883665 4.406631 12.200184 2.424391 9.869735 29 C 9.185780 4.956929 11.006877 2.425270 8.778218 30 C 10.048552 5.215271 12.166163 2.801318 9.758582 31 C 11.280613 6.619936 13.437490 4.229632 10.842346 32 H 4.931896 4.210328 4.841151 5.685563 6.023753 33 H 3.201077 3.814182 6.125396 4.662862 3.870506 34 H 2.644239 4.596447 5.107484 6.057179 4.134350 35 H 6.395066 4.866623 5.723301 4.890095 6.515650 36 H 6.130181 5.780576 4.312127 6.390243 6.560753 37 H 6.992287 4.638620 5.929277 5.349268 7.579683 38 H 3.676280 5.656418 5.115813 5.627091 3.138941 39 H 4.673797 7.271883 3.372226 7.419983 4.258832 40 H 5.013295 8.508950 2.162165 9.982546 6.291764 41 H 5.752793 9.428331 2.144642 9.837125 5.505502 42 H 1.081205 6.933251 5.137615 8.217364 3.149046 43 H 7.602569 1.080620 9.816385 2.947119 8.460716 44 H 3.135031 8.473582 6.176467 8.521352 1.081467 45 H 8.944239 2.725134 11.329604 2.165027 9.367641 46 H 7.483553 4.041561 8.876609 2.146432 7.166149 47 H 10.711928 5.065678 13.185168 3.407463 10.756157 48 H 9.546078 5.899337 11.167660 3.408631 8.920541 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451499 1.428315 32 H 6.806948 6.137003 8.074142 7.515957 8.388965 33 H 5.702539 5.025429 6.817130 6.259773 7.062569 34 H 7.053592 6.555552 8.283005 7.862032 8.645589 35 H 6.244843 4.653622 7.180625 5.842790 7.012836 36 H 7.699465 6.337522 8.754509 7.578666 8.706215 37 H 6.537421 5.502632 7.626103 6.756067 7.725671 38 H 6.922967 5.327172 7.787099 6.403078 7.564529 39 H 8.795962 7.039763 9.685868 8.116186 9.387711 40 H 11.140761 10.253874 12.380366 11.585394 12.589251 41 H 11.208762 9.502731 12.145387 10.583320 11.865252 42 H 9.153999 8.592004 10.284665 9.786159 10.577700 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592852 8.246420 10.320209 9.076130 10.086504 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382886 3.255852 0.000000 34 H 10.009811 2.600640 1.779359 0.000000 35 H 8.253071 3.058782 4.262307 4.741960 0.000000 36 H 9.983799 2.497217 4.715087 4.522290 1.776201 37 H 9.031927 2.474114 4.856187 4.871234 1.774238 38 H 8.735359 4.031689 2.595587 3.460930 3.485530 39 H 10.537998 4.316347 4.524813 4.583190 3.536932 40 H 13.947812 4.492463 6.144167 4.647941 6.436529 41 H 13.011065 5.802905 6.595921 6.117685 5.550428 42 H 11.855619 4.892671 3.584224 2.543385 6.828138 43 H 6.630502 5.142561 4.653874 5.377221 5.923066 44 H 11.074482 6.955244 4.764884 5.186565 7.110754 45 H 4.579416 6.841229 5.856582 7.034424 6.728149 46 H 4.595268 5.568566 4.592379 6.086643 3.763706 47 H 2.674670 8.952495 7.678796 9.101115 8.210653 48 H 2.674656 8.044178 6.784492 8.412386 6.042101 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982936 4.816759 0.000000 39 H 3.162287 4.703715 2.407471 0.000000 40 H 4.931373 6.133368 6.047610 4.950174 0.000000 41 H 4.514429 6.282042 4.762391 2.499009 4.299208 42 H 6.394153 7.165911 4.506798 5.344442 4.653020 43 H 6.815864 5.598933 6.651014 8.332537 9.348811 44 H 7.244214 8.325856 3.662487 4.640546 7.107494 45 H 8.026973 6.782063 7.417672 9.289814 11.168902 46 H 5.484478 4.851493 4.468818 6.039702 9.508457 47 H 9.750044 8.557671 8.798328 10.735794 13.276490 48 H 7.809864 7.144105 6.524204 8.104416 11.935768 41 42 43 44 45 41 H 0.000000 42 H 6.217644 0.000000 43 H 10.473566 7.597244 0.000000 44 H 5.767381 4.166331 9.282278 0.000000 45 H 11.639416 9.143712 2.246335 10.010905 0.000000 46 H 8.494651 8.087878 4.795981 7.560250 4.296988 47 H 13.190848 11.066298 4.697613 11.212127 2.451832 48 H 10.536143 10.232522 6.345081 9.104575 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971599876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3350 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000521 -0.000002867 -0.000001948 2 9 0.000000296 -0.000002216 -0.000000825 3 9 -0.000000234 0.000001143 -0.000000237 4 8 -0.000000171 0.000001388 0.000000593 5 7 -0.000000292 -0.000001033 0.000002983 6 7 -0.000000003 -0.000000204 -0.000001384 7 7 -0.000000051 0.000000192 0.000003449 8 7 -0.000000148 -0.000001352 0.000004936 9 7 -0.000000261 0.000002464 -0.000000050 10 6 -0.000000194 0.000000058 0.000000038 11 6 0.000000169 -0.000000430 -0.000001504 12 6 0.000000098 -0.000001326 0.000001183 13 6 -0.000000177 0.000000240 0.000000126 14 6 0.000000016 0.000001028 -0.000002636 15 6 0.000000099 -0.000001000 -0.000001497 16 6 0.000000258 -0.000000734 -0.000000552 17 6 -0.000000087 0.000001756 0.000000501 18 6 0.000000248 -0.000001081 -0.000001289 19 6 0.000000234 -0.000000575 -0.000000337 20 6 -0.000000204 0.000002121 0.000000136 21 6 0.000000086 -0.000001764 0.000003427 22 6 0.000000340 -0.000002543 -0.000001599 23 6 -0.000000153 0.000000847 -0.000000015 24 6 0.000000095 -0.000000278 -0.000001156 25 6 -0.000000408 0.000000390 0.000004713 26 6 0.000000340 -0.000001138 -0.000001070 27 6 -0.000000036 0.000001286 -0.000000761 28 6 0.000000201 -0.000000375 -0.000001043 29 6 -0.000000106 0.000001976 -0.000000402 30 6 -0.000000140 0.000001122 -0.000000551 31 6 -0.000000406 0.000001809 -0.000000144 32 1 0.000000300 -0.000001249 -0.000002013 33 1 0.000000107 -0.000001386 0.000001343 34 1 0.000000259 -0.000002336 0.000000759 35 1 -0.000000103 0.000001899 -0.000002258 36 1 0.000000015 0.000001433 -0.000002680 37 1 0.000000139 0.000000671 -0.000003799 38 1 -0.000000257 0.000001386 0.000001673 39 1 -0.000000380 0.000002686 0.000000594 40 1 0.000000197 -0.000001486 -0.000000770 41 1 -0.000000437 0.000003203 0.000000459 42 1 0.000000228 -0.000002882 0.000003019 43 1 0.000000517 -0.000003462 -0.000001842 44 1 -0.000000427 0.000001016 0.000005614 45 1 0.000000339 -0.000002331 -0.000001476 46 1 -0.000000198 0.000001870 -0.000000637 47 1 0.000000158 -0.000001075 -0.000000985 48 1 -0.000000385 0.000003139 -0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000053 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 2.05D-11 DEPred=-6.44D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 6.91D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-3.18239432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231680D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 0.00000 0.00000 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2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81054 D6 -0.73051 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10536 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00001 -0.00001 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3.13804 D101 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13985 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000052 0.000004 NO Predicted change in Energy=-1.287523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701352 2.561194 2 9 0 -3.564270 -1.136324 1.728131 3 9 0 -6.998718 -1.092934 -1.443958 4 8 0 -0.864811 0.296781 -1.249718 5 7 0 -2.135910 2.031925 0.742706 6 7 0 1.551027 -1.019905 0.226952 7 7 0 -1.833874 2.740155 -0.365665 8 7 0 -3.515720 3.729779 0.759788 9 7 0 8.659691 0.910870 -1.678126 10 6 0 -1.554964 -0.206867 -0.135083 11 6 0 -0.884060 -1.560062 0.255041 12 6 0 -1.434270 0.798758 1.032671 13 6 0 -3.029955 -0.450566 -0.476179 14 6 0 -0.801533 -2.504368 -0.945390 15 6 0 0.479746 -1.381688 0.865173 16 6 0 -3.962326 -0.899084 0.459786 17 6 0 -3.507827 -0.232032 -1.769786 18 6 0 2.650985 -0.965539 1.052775 19 6 0 -5.296976 -1.122490 0.166594 20 6 0 -4.838916 -0.442338 -2.115228 21 6 0 -3.140170 2.632411 1.397454 22 6 0 2.402171 -1.304253 2.359822 23 6 0 -5.712408 -0.884558 -1.134659 24 6 0 3.947843 -0.566667 0.488025 25 6 0 -2.691200 3.746066 -0.312286 26 6 0 5.110761 -0.517843 1.271256 27 6 0 4.033834 -0.223871 -0.869070 28 6 0 6.322878 -0.138898 0.720189 29 6 0 5.241092 0.156590 -1.431960 30 6 0 6.395043 0.201278 -0.638409 31 6 0 7.643444 0.592471 -1.211597 32 1 0 -1.525314 -2.012127 1.017936 33 1 0 -0.377125 1.029842 1.187043 34 1 0 -1.850484 0.392187 1.954327 35 1 0 -0.146612 -2.086689 -1.711490 36 1 0 -1.792521 -2.664942 -1.377584 37 1 0 -0.401279 -3.472313 -0.633016 38 1 0 -1.066621 1.250638 -1.305526 39 1 0 -2.801696 0.105773 -2.519905 40 1 0 -5.984010 -1.469574 0.929063 41 1 0 -5.197452 -0.269572 -3.123654 42 1 0 -3.552853 2.246269 2.319187 43 1 0 3.084786 -1.344022 3.196597 44 1 0 -2.712602 4.514167 -1.073295 45 1 0 5.075943 -0.778911 2.323696 46 1 0 3.135689 -0.260294 -1.475061 47 1 0 7.215945 -0.105009 1.334895 48 1 0 5.296563 0.419950 -2.482884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596220 4.267137 6.292364 0.000000 5 N 5.057310 3.612351 6.180060 2.931923 0.000000 6 N 2.560017 5.332293 8.711797 3.122577 4.813852 7 N 5.913811 4.733429 6.521572 2.773214 1.349556 8 N 7.137507 4.961755 6.344000 4.780263 2.187893 9 N 9.346055 12.853747 15.787838 9.553888 11.120350 10 C 3.849566 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087567 6.363477 2.390091 3.835012 12 C 3.655233 2.960592 6.377717 2.405321 1.448130 13 C 5.008286 2.369545 4.135253 2.417589 2.906503 14 C 3.917930 4.080683 6.375407 2.818342 5.020775 15 C 1.747011 4.142338 7.832171 3.016266 4.302257 16 C 5.222214 1.350345 3.589080 3.734581 3.465062 17 C 6.249061 3.613359 3.610213 2.745113 3.649696 18 C 2.535368 6.254172 9.968284 4.388138 5.656439 19 C 6.530142 2.332566 2.343219 4.864602 4.502730 20 C 7.395747 4.108254 2.353428 4.133874 4.647150 21 C 5.939202 3.806911 6.069614 4.199994 1.340827 22 C 1.710502 6.002136 10.143476 5.124964 5.859977 23 C 7.489817 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635065 11.128195 5.189117 6.620393 25 C 7.055314 5.363142 6.576573 4.013981 2.087973 26 C 4.698442 8.709042 12.423470 6.536542 7.700320 27 C 4.972834 8.081411 11.081651 4.940921 6.764036 28 C 6.072930 9.988318 13.529916 7.465469 8.732930 29 C 6.289790 9.444162 12.303431 6.110231 7.916199 30 C 6.761423 10.323643 13.480235 7.286172 8.833794 31 C 8.185746 11.715101 14.740675 8.513477 10.076066 32 H 2.767337 2.329967 6.071572 3.302965 4.099139 33 H 3.258765 3.891394 7.434638 2.590950 2.072422 34 H 3.393670 2.307503 6.344938 3.353590 2.058698 35 H 4.382848 4.941111 6.928960 2.531792 5.190700 36 H 4.786450 3.888603 5.438759 3.106252 5.164699 37 H 3.829644 4.586542 7.060119 3.847240 5.932807 38 H 5.193089 4.597708 6.379754 0.976568 2.439066 39 H 6.457731 4.491117 4.495504 2.324087 3.846812 40 H 6.933468 2.569963 2.608202 5.837234 5.206064 41 H 8.351478 5.192145 2.596894 4.754384 5.442303 42 H 5.844849 3.433863 6.097994 4.874747 2.130485 43 H 2.445342 6.812450 11.102921 6.169382 6.683882 44 H 7.989753 6.364069 7.067373 4.607798 3.129209 45 H 4.428952 8.668086 12.652718 7.015623 7.900073 46 H 4.904742 7.477788 10.168601 4.045381 6.161373 47 H 6.771439 10.836571 14.517392 8.493543 9.611159 48 H 7.113939 9.933227 12.431497 6.284775 8.261026 6 7 8 9 10 6 N 0.000000 7 N 5.093800 0.000000 8 N 6.965295 2.252688 0.000000 9 N 7.608569 10.732369 12.733039 0.000000 10 C 3.230987 2.969158 4.488044 10.390837 0.000000 11 C 2.494435 4.447391 5.929825 10.046185 1.559950 12 C 3.587299 2.425706 3.605244 10.452227 1.545800 13 C 4.669468 3.409329 4.386214 11.829877 1.533406 14 C 3.018700 5.376507 7.009924 10.085411 2.550052 15 C 1.298405 4.884403 6.488602 8.867676 2.553578 16 C 5.519589 4.296015 4.660026 12.929111 2.574572 17 C 5.495426 3.688845 4.700507 12.221421 2.546873 18 C 1.376536 5.988164 7.756295 6.861725 4.435832 19 C 6.849037 5.215017 5.202814 14.224138 3.864198 20 C 6.830135 4.713758 5.236710 13.573305 3.841973 21 C 6.059439 2.196954 1.323584 12.315015 3.594864 22 C 2.313965 6.459845 7.932403 7.769708 4.804968 23 C 7.391196 5.364040 5.450365 14.494004 4.329291 24 C 2.453225 6.715067 8.616152 5.392294 5.549650 25 C 6.403260 1.322767 1.352569 11.779073 4.116809 26 C 3.743574 7.843597 9.629126 4.830630 6.819559 27 C 2.828298 6.593093 8.676422 4.831227 5.636816 28 C 4.877501 8.717834 10.571955 3.509220 7.924424 29 C 4.213397 7.607032 9.708408 3.509466 6.928230 30 C 5.069974 8.615995 10.612658 2.590977 7.976374 31 C 6.464266 9.754369 11.758231 1.162663 9.295619 32 H 3.327767 4.959209 6.082585 10.933755 2.142264 33 H 2.973383 2.730968 4.162089 9.480896 2.159808 34 H 4.067936 3.300848 3.916562 11.132274 2.193589 35 H 2.788828 5.287393 7.161662 9.302550 2.828824 36 H 4.057092 5.499161 6.959184 11.051041 2.764485 37 H 3.250438 6.381111 7.969303 10.119572 3.498866 38 H 3.788922 1.921114 4.050895 9.739374 1.932030 39 H 5.268639 3.537994 4.939599 11.520423 2.709144 40 H 7.581025 6.051593 5.757985 15.063264 4.726868 41 H 7.571758 5.289482 5.822728 13.982253 4.712028 42 H 6.410533 3.226026 2.152651 12.919289 4.004108 43 H 3.358015 7.318704 8.674571 7.741255 5.824130 44 H 7.105991 2.102384 2.149524 11.944815 4.950609 45 H 4.108461 8.207440 9.828060 5.631447 7.095193 46 H 2.446428 5.910162 8.071956 5.650439 4.878588 47 H 5.844302 9.637743 11.410739 3.492093 8.893821 48 H 4.842049 7.791605 9.956215 3.492745 7.269697 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066615 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813406 4.486564 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672382 4.449996 5.905589 4.275575 2.218705 19 C 4.435439 4.400202 2.450311 4.832712 5.824579 20 C 4.744298 4.800125 2.441083 4.681981 6.168738 21 C 4.896117 2.530898 3.609348 6.111026 5.431400 22 C 3.910863 4.571899 6.187056 4.756933 2.436326 23 C 5.069567 5.082650 2.795979 5.174582 6.526043 24 C 4.938462 5.579263 7.045057 5.325968 3.582485 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169019 6.680404 8.326422 6.619291 4.728364 27 C 5.218690 5.878993 7.078338 5.346706 4.120641 28 C 7.360436 7.819859 9.434188 7.689397 5.975594 29 C 6.581061 7.144736 8.348196 6.620481 5.505773 30 C 7.542276 8.027929 9.448905 7.694508 6.305337 31 C 8.916432 9.353299 10.749428 8.998828 7.715494 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124558 35 H 2.165274 4.185008 3.537875 1.091003 2.743820 36 H 2.170606 4.234961 2.692069 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781539 3.745975 39 H 3.762002 3.869222 2.130359 3.645900 4.943597 40 H 5.145093 5.084899 3.426300 5.607356 6.464670 41 H 5.629058 5.707706 3.426358 5.391035 7.026957 42 H 5.086385 2.870332 3.919236 6.387157 5.615878 43 H 4.944812 5.449399 7.188714 5.797062 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979243 45 H 6.356978 6.821925 8.582115 6.943259 4.859594 46 H 4.565198 5.319289 6.248930 4.562689 3.713253 47 H 8.300202 8.702549 10.410468 8.673901 6.872184 48 H 7.043919 7.603075 8.609039 6.935582 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814386 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286213 6.826531 4.501790 4.967772 22 C 6.654406 7.289129 1.372955 8.007506 8.555834 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917201 7.797225 1.469654 9.267089 9.165125 25 C 4.877425 4.314679 7.252693 5.542764 5.040438 26 C 9.117277 9.143833 2.509713 10.483648 10.510473 27 C 8.133901 7.595263 2.481095 9.431020 8.962496 28 C 10.316545 10.141568 3.778458 11.674542 11.520299 29 C 9.454949 8.764060 3.760550 10.735097 10.120876 30 C 10.473391 9.976704 4.270777 11.794224 11.348880 31 C 11.819990 11.195634 5.699072 13.126118 12.557734 32 H 2.736681 3.856228 4.305582 3.967578 4.822956 33 H 4.135617 4.487367 3.628915 5.466149 5.742811 34 H 2.891524 4.123768 4.787426 4.167558 5.117464 35 H 4.548024 3.839390 4.089583 5.566250 4.988447 36 H 3.346974 3.002524 5.342225 4.128541 3.842474 37 H 4.527337 4.630584 4.294430 5.488980 5.574076 38 H 4.015313 2.893672 4.928856 5.069002 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781601 7.099797 4.361670 5.342902 43 H 7.572971 8.328507 2.219776 8.915377 9.581940 44 H 5.763283 4.862498 7.957098 6.323623 5.493066 45 H 9.229242 9.525586 2.744174 10.600405 10.868383 46 H 7.384680 6.650110 2.668758 8.634133 8.002329 47 H 11.240556 11.164876 4.653918 12.608465 12.543397 48 H 9.804396 8.857250 4.628126 11.028233 10.178735 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039551 8.844994 0.000000 24 C 7.829501 2.537077 9.800746 0.000000 25 C 2.089262 7.654300 5.589873 7.957202 0.000000 26 C 8.832773 3.023223 11.093417 1.402930 9.031009 27 C 8.047473 3.775618 9.772220 1.402359 7.829208 28 C 9.883729 4.406631 12.200187 2.424392 9.869779 29 C 9.185903 4.956929 11.006886 2.425270 8.778340 30 C 10.048653 5.215270 12.166169 2.801318 9.758673 31 C 11.280728 6.619936 13.437497 4.229632 10.842453 32 H 4.931888 4.210330 4.841160 5.685562 6.023750 33 H 3.201080 3.814171 6.125396 4.662920 3.870504 34 H 2.644239 4.596456 5.107481 6.057231 4.134350 35 H 6.395062 4.866629 5.723281 4.890081 6.515652 36 H 6.130167 5.780581 4.312110 6.390230 6.560755 37 H 6.992281 4.638630 5.929268 5.349241 7.579684 38 H 3.676276 5.656391 5.115818 5.627102 3.138940 39 H 4.673774 7.271872 3.372226 7.419980 4.258817 40 H 5.013293 8.508962 2.162165 9.982559 6.291777 41 H 5.752768 9.428326 2.144642 9.837120 5.505492 42 H 1.081205 6.933265 5.137588 8.217433 3.149046 43 H 7.602566 1.080620 9.816390 2.947119 8.460690 44 H 3.135031 8.473558 6.176474 8.521392 1.081467 45 H 8.944247 2.725133 11.329603 2.165027 9.367621 46 H 7.483681 4.041563 8.876621 2.146432 7.166282 47 H 10.711979 5.065677 13.185170 3.407463 10.756184 48 H 9.546228 5.899338 11.167672 3.408631 8.920701 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137001 8.074141 7.515955 8.388963 33 H 5.702571 5.025531 6.817180 6.259881 7.062652 34 H 7.053628 6.555632 8.283055 7.862118 8.645661 35 H 6.244840 4.653589 7.180616 5.842755 7.012813 36 H 7.699461 6.337495 8.754499 7.578636 8.706194 37 H 6.537410 5.502575 7.626080 6.756005 7.725626 38 H 6.922960 5.327224 7.787106 6.403138 7.564564 39 H 8.795952 7.039772 9.685861 8.116196 9.387713 40 H 11.140774 10.253891 12.380381 11.585412 12.589269 41 H 11.208753 9.502731 12.145378 10.583320 11.865247 42 H 9.154053 8.592113 10.284740 9.786283 10.577807 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592864 8.246521 10.320246 9.076252 10.086592 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382977 3.255843 0.000000 34 H 10.009889 2.600632 1.779359 0.000000 35 H 8.253045 3.058782 4.262323 4.741964 0.000000 36 H 9.983774 2.497215 4.715092 4.522282 1.776201 37 H 9.031877 2.474114 4.856192 4.871232 1.774238 38 H 8.735402 4.031689 2.595584 3.460929 3.485537 39 H 10.538002 4.316361 4.524810 4.583185 3.536933 40 H 13.947830 4.492464 6.144168 4.647941 6.436503 41 H 13.011061 5.802919 6.595918 6.117680 5.550415 42 H 11.855739 4.892658 3.584228 2.543384 6.828130 43 H 6.630501 5.142563 4.653855 5.377225 5.923074 44 H 11.074588 6.955243 4.764881 5.186565 7.110758 45 H 4.579416 6.841230 5.856579 7.034437 6.728156 46 H 4.595267 5.568564 4.592506 6.086736 3.763657 47 H 2.674670 8.952495 7.678832 9.101156 8.210649 48 H 2.674656 8.044175 6.784620 8.412485 6.042056 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982950 4.816764 0.000000 39 H 3.162308 4.703727 2.407471 0.000000 40 H 4.931339 6.133347 6.047616 4.950174 0.000000 41 H 4.514434 6.282046 4.762394 2.499009 4.299208 42 H 6.394129 7.165899 4.506792 5.344415 4.653006 43 H 6.815871 5.598947 6.650982 8.332525 9.348826 44 H 7.244222 8.325858 3.662486 4.640534 7.107510 45 H 8.026979 6.782074 7.417642 9.289797 11.168912 46 H 5.484441 4.851417 4.468900 6.039721 9.508474 47 H 9.750039 8.557658 8.798324 10.735783 13.276504 48 H 7.809825 7.144027 6.524287 8.104435 11.935787 41 42 43 44 45 41 H 0.000000 42 H 6.217611 0.000000 43 H 10.473561 7.597256 0.000000 44 H 5.767375 4.166331 9.282244 0.000000 45 H 11.639403 9.143733 2.246333 10.010876 0.000000 46 H 8.494656 8.088002 4.795983 7.560383 4.296989 47 H 13.190836 11.066361 4.697612 11.212145 2.451832 48 H 10.536147 10.232668 6.345082 9.104739 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760317 0.0623262 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3960708833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3322 3004. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 763. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2848 1666. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000376 -0.000002870 -0.000002033 2 9 0.000000257 -0.000002234 -0.000000644 3 9 -0.000000101 0.000001165 -0.000000171 4 8 -0.000000223 0.000001271 0.000000553 5 7 0.000000113 -0.000001016 0.000002676 6 7 0.000000083 -0.000000158 -0.000001155 7 7 -0.000000354 0.000000297 0.000003472 8 7 0.000000010 -0.000001012 0.000004719 9 7 -0.000000365 0.000002465 0.000000019 10 6 0.000000122 -0.000000074 0.000000112 11 6 0.000000125 -0.000000292 -0.000001574 12 6 0.000000104 -0.000001232 0.000001185 13 6 -0.000000015 0.000000396 -0.000000176 14 6 0.000000042 0.000000972 -0.000002643 15 6 0.000000309 -0.000000983 -0.000001538 16 6 0.000000085 -0.000000854 -0.000000218 17 6 -0.000000252 0.000001769 0.000000293 18 6 0.000000168 -0.000001008 -0.000001363 19 6 0.000000015 -0.000000553 -0.000000503 20 6 -0.000000322 0.000002028 0.000000324 21 6 -0.000000037 -0.000001860 0.000003506 22 6 0.000000465 -0.000002596 -0.000001745 23 6 -0.000000016 0.000000942 -0.000000229 24 6 0.000000143 -0.000000347 -0.000001008 25 6 -0.000000388 0.000000130 0.000004817 26 6 0.000000125 -0.000001118 -0.000001279 27 6 -0.000000159 0.000001220 -0.000000704 28 6 -0.000000025 -0.000000461 -0.000000883 29 6 -0.000000194 0.000001956 -0.000000345 30 6 -0.000000064 0.000001143 -0.000000554 31 6 -0.000000057 0.000001913 -0.000000344 32 1 0.000000272 -0.000001319 -0.000001963 33 1 0.000000084 -0.000001406 0.000001332 34 1 0.000000205 -0.000002408 0.000000857 35 1 -0.000000089 0.000001949 -0.000002250 36 1 -0.000000028 0.000001430 -0.000002695 37 1 0.000000147 0.000000676 -0.000003807 38 1 -0.000000270 0.000001424 0.000001668 39 1 -0.000000323 0.000002648 0.000000611 40 1 0.000000229 -0.000001475 -0.000000747 41 1 -0.000000395 0.000003189 0.000000544 42 1 0.000000099 -0.000002906 0.000003252 43 1 0.000000561 -0.000003449 -0.000001841 44 1 -0.000000453 0.000001015 0.000005635 45 1 0.000000353 -0.000002369 -0.000001430 46 1 -0.000000202 0.000001881 -0.000000582 47 1 0.000000205 -0.000001068 -0.000000998 48 1 -0.000000364 0.000003190 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000048 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= 2.64D-11 DEPred=-1.29D-11 R=-2.05D+00 Trust test=-2.05D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-4.13276361D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19026 0.80974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.873303D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701369 2.561195 2 9 0 -3.564269 -1.136307 1.728140 3 9 0 -6.998723 -1.092929 -1.443944 4 8 0 -0.864811 0.296763 -1.249727 5 7 0 -2.135897 2.031926 0.742689 6 7 0 1.551023 -1.019908 0.226956 7 7 0 -1.833863 2.740147 -0.365688 8 7 0 -3.515698 3.729787 0.759765 9 7 0 8.659676 0.910911 -1.678116 10 6 0 -1.554962 -0.206875 -0.135086 11 6 0 -0.884063 -1.560069 0.255045 12 6 0 -1.434261 0.798758 1.032661 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801537 -2.504381 -0.945381 15 6 0 0.479744 -1.381696 0.865177 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507829 -0.232045 -1.769786 18 6 0 2.650983 -0.965547 1.052779 19 6 0 -5.296978 -1.122478 0.166605 20 6 0 -4.838919 -0.442348 -2.115223 21 6 0 -3.140151 2.632421 1.397437 22 6 0 2.402170 -1.304269 2.359823 23 6 0 -5.712411 -0.884556 -1.134648 24 6 0 3.947839 -0.566668 0.488030 25 6 0 -2.691183 3.746062 -0.312313 26 6 0 5.110766 -0.517886 1.271250 27 6 0 4.033819 -0.223822 -0.869054 28 6 0 6.322880 -0.138930 0.720184 29 6 0 5.241074 0.156651 -1.431942 30 6 0 6.395034 0.201297 -0.638402 31 6 0 7.643432 0.592502 -1.211588 32 1 0 -1.525318 -2.012129 1.017942 33 1 0 -0.377115 1.029839 1.187027 34 1 0 -1.850474 0.392194 1.954321 35 1 0 -0.146615 -2.086707 -1.711483 36 1 0 -1.792526 -2.664955 -1.377575 37 1 0 -0.401287 -3.472326 -0.633002 38 1 0 -1.066618 1.250621 -1.305541 39 1 0 -2.801697 0.105750 -2.519908 40 1 0 -5.984012 -1.469553 0.929079 41 1 0 -5.197457 -0.269589 -3.123650 42 1 0 -3.552832 2.246289 2.319175 43 1 0 3.084786 -1.344039 3.196598 44 1 0 -2.712585 4.514158 -1.073326 45 1 0 5.075957 -0.778998 2.323679 46 1 0 3.135666 -0.260213 -1.475037 47 1 0 7.215954 -0.105075 1.334881 48 1 0 5.296536 0.420050 -2.482857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596228 4.267137 6.292364 0.000000 5 N 5.057322 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332290 8.711796 3.122574 4.813840 7 N 5.913824 4.733426 6.521571 2.773213 1.349556 8 N 7.137519 4.961752 6.344003 4.780264 2.187893 9 N 9.346055 12.853736 15.787833 9.553876 11.120314 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655244 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080690 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656432 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939214 3.806909 6.069617 4.199995 1.340827 22 C 1.710502 6.002135 10.143475 5.124971 5.859981 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635059 11.128193 5.189115 6.620377 25 C 7.055327 5.363139 6.576573 4.013981 2.087973 26 C 4.698442 8.709042 12.423472 6.536550 7.700327 27 C 4.972833 8.081397 11.081643 4.940900 6.763986 28 C 6.072931 9.988315 13.529917 7.465472 8.732928 29 C 6.289789 9.444147 12.303423 6.110209 7.916147 30 C 6.761423 10.323634 13.480231 7.286163 8.833765 31 C 8.185746 11.715090 14.740670 8.513466 10.076032 32 H 2.767336 2.329971 6.071570 3.302965 4.099140 33 H 3.258780 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941116 6.928965 2.531789 5.190698 36 H 4.786446 3.888612 5.438764 3.106248 5.164699 37 H 3.829635 4.586550 7.060122 3.847238 5.932807 38 H 5.193100 4.597707 6.379753 0.976568 2.439066 39 H 6.457734 4.491117 4.495504 2.324086 3.846815 40 H 6.933467 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442306 42 H 5.844859 3.433862 6.097999 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169389 6.683887 44 H 7.989767 6.364066 7.067372 4.607798 3.129209 45 H 4.428953 8.668093 12.652724 7.015641 7.900106 46 H 4.904741 7.477767 10.168589 4.045343 6.161298 47 H 6.771440 10.836572 14.517395 8.493552 9.611170 48 H 7.113939 9.933207 12.431485 6.284743 8.260953 6 7 8 9 10 6 N 0.000000 7 N 5.093790 0.000000 8 N 6.965283 2.252688 0.000000 9 N 7.608568 10.732331 12.732992 0.000000 10 C 3.230982 2.969158 4.488045 10.390824 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587287 2.425707 3.605244 10.452199 1.545800 13 C 4.669465 3.409328 4.386215 11.829867 1.533406 14 C 3.018704 5.376506 7.009925 10.085420 2.550052 15 C 1.298405 4.884403 6.488600 8.867676 2.553578 16 C 5.519587 4.296012 4.660025 12.929101 2.574573 17 C 5.495424 3.688846 4.700511 12.221413 2.546873 18 C 1.376535 5.988160 7.756286 6.861725 4.435830 19 C 6.849035 5.215015 5.202814 14.224130 3.864198 20 C 6.830134 4.713758 5.236715 13.573299 3.841973 21 C 6.059427 2.196954 1.323584 12.314973 3.594865 22 C 2.313965 6.459852 7.932407 7.769708 4.804971 23 C 7.391195 5.364039 5.450368 14.493997 4.329291 24 C 2.453225 6.715053 8.616134 5.392294 5.549644 25 C 6.403249 1.322767 1.352569 11.779029 4.116809 26 C 3.743573 7.843609 9.629134 4.830630 6.819563 27 C 2.828297 6.593040 8.676364 4.831228 5.636796 28 C 4.877500 8.717835 10.571952 3.509220 7.924424 29 C 4.213396 7.606975 9.708344 3.509466 6.928210 30 C 5.069973 8.615966 10.612621 2.590977 7.976363 31 C 6.464265 9.754334 11.758188 1.162663 9.295608 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973368 2.730969 4.162089 9.480864 2.159808 34 H 4.067925 3.300848 3.916562 11.132247 2.193589 35 H 2.788831 5.287390 7.161662 9.302558 2.828824 36 H 4.057095 5.499159 6.959186 11.051049 2.764485 37 H 3.250446 6.381110 7.969304 10.119589 3.498866 38 H 3.788917 1.921114 4.050896 9.739354 1.932030 39 H 5.268638 3.537996 4.939605 11.520416 2.709143 40 H 7.581024 6.051590 5.757984 15.063256 4.726869 41 H 7.571758 5.289483 5.822735 13.982249 4.712028 42 H 6.410520 3.226026 2.152651 12.919247 4.004109 43 H 3.358015 7.318713 8.674576 7.741255 5.824134 44 H 7.105982 2.102384 2.149524 11.944768 4.950609 45 H 4.108460 8.207477 9.828098 5.631447 7.095206 46 H 2.446427 5.910079 8.071870 5.650440 4.878556 47 H 5.844302 9.637759 11.410753 3.492092 8.893826 48 H 4.842048 7.791523 9.956125 3.492745 7.269669 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449989 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431398 22 C 3.910863 4.571902 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938462 5.579249 7.045054 5.325972 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680408 8.326425 6.619286 4.728364 27 C 5.218689 5.878953 7.078323 5.346723 4.120640 28 C 7.360436 7.819855 9.434189 7.689394 5.975594 29 C 6.581060 7.144695 8.348180 6.620497 5.505772 30 C 7.542275 8.027906 9.448897 7.694516 6.305336 31 C 8.916431 9.353273 10.749419 8.998837 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145095 5.084899 3.426300 5.607363 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919240 6.387160 5.615875 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979244 45 H 6.356977 6.821949 8.582125 6.943245 4.859593 46 H 4.565197 5.319229 6.248906 4.562718 3.713252 47 H 8.300201 8.702556 10.410473 8.673894 6.872184 48 H 7.043918 7.603020 8.609018 6.935606 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286217 6.826522 4.501790 4.967776 22 C 6.654405 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797223 1.469654 9.267086 9.165124 25 C 4.877424 4.314682 7.252688 5.542762 5.040440 26 C 9.117278 9.143838 2.509713 10.483649 10.510477 27 C 8.133888 7.595251 2.481095 9.431010 8.962486 28 C 10.316545 10.141570 3.778457 11.674541 11.520301 29 C 9.454935 8.764047 3.760550 10.735086 10.120866 30 C 10.473384 9.976698 4.270777 11.794217 11.348875 31 C 11.819981 11.195628 5.699072 13.126111 12.557729 32 H 2.736681 3.856225 4.305582 3.967577 4.822953 33 H 4.135617 4.487368 3.628907 5.466149 5.742812 34 H 2.891524 4.123768 4.787417 4.167559 5.117465 35 H 4.548029 3.839392 4.089584 5.566255 4.988451 36 H 3.346981 3.002522 5.342227 4.128548 3.842474 37 H 4.527342 4.630583 4.294433 5.488985 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781607 7.099787 4.361673 5.342908 43 H 7.572971 8.328510 2.219775 8.915376 9.581941 44 H 5.763281 4.862500 7.957094 6.323621 5.493068 45 H 9.229250 9.525597 2.744173 10.600412 10.868392 46 H 7.384660 6.650089 2.668757 8.634117 8.002313 47 H 11.240559 11.164882 4.653918 12.608468 12.543402 48 H 9.804377 8.857231 4.628126 11.028217 10.178719 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829483 2.537077 9.800744 0.000000 25 C 2.089262 7.654306 5.589873 7.957186 0.000000 26 C 8.832779 3.023224 11.093419 1.402930 9.031020 27 C 8.047419 3.775618 9.772211 1.402359 7.829150 28 C 9.883725 4.406631 12.200188 2.424391 9.869780 29 C 9.185846 4.956929 11.006876 2.425270 8.778277 30 C 10.048620 5.215270 12.166165 2.801318 9.758639 31 C 11.280689 6.619936 13.437491 4.229632 10.842412 32 H 4.931891 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662902 3.870504 34 H 2.644239 4.596456 5.107482 6.057216 4.134350 35 H 6.395062 4.866626 5.723286 4.890085 6.515651 36 H 6.130170 5.780579 4.312115 6.390234 6.560755 37 H 6.992282 4.638626 5.929271 5.349248 7.579684 38 H 3.676276 5.656399 5.115817 5.627096 3.138940 39 H 4.673779 7.271875 3.372226 7.419978 4.258821 40 H 5.013292 8.508960 2.162165 9.982555 6.291774 41 H 5.752773 9.428328 2.144642 9.837119 5.505495 42 H 1.081205 6.933265 5.137593 8.217414 3.149046 43 H 7.602569 1.080620 9.816390 2.947119 8.460698 44 H 3.135031 8.473566 6.176474 8.521377 1.081467 45 H 8.944280 2.725134 11.329610 2.165027 9.367662 46 H 7.483603 4.041562 8.876606 2.146432 7.166194 47 H 10.711989 5.065678 13.185173 3.407463 10.756202 48 H 9.546149 5.899337 11.167658 3.408631 8.920610 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388963 33 H 5.702576 5.025482 6.817176 6.259832 7.062625 34 H 7.053630 6.555595 8.283049 7.862081 8.645638 35 H 6.244833 4.653607 7.180613 5.842772 7.012819 36 H 7.699456 6.337509 8.754497 7.578651 8.706200 37 H 6.537401 5.502605 7.626077 6.756035 7.725640 38 H 6.922971 5.327190 7.787110 6.403102 7.564549 39 H 8.795957 7.039759 9.685864 8.116183 9.387708 40 H 11.140774 10.253881 12.380379 11.585401 12.589262 41 H 11.208757 9.502723 12.145381 10.583311 11.865244 42 H 9.154056 8.592062 10.284733 9.786228 10.577773 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592878 8.246462 10.320248 9.076186 10.086557 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382946 3.255845 0.000000 34 H 10.009863 2.600635 1.779359 0.000000 35 H 8.253053 3.058782 4.262318 4.741963 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031893 2.474115 4.856191 4.871233 1.774238 38 H 8.735383 4.031689 2.595584 3.460929 3.485535 39 H 10.537995 4.316357 4.524811 4.583186 3.536931 40 H 13.947823 4.492465 6.144168 4.647941 6.436510 41 H 13.011057 5.802915 6.595919 6.117682 5.550417 42 H 11.855700 4.892662 3.584228 2.543385 6.828131 43 H 6.630501 5.142563 4.653862 5.377226 5.923071 44 H 11.074546 6.955244 4.764881 5.186565 7.110757 45 H 4.579416 6.841228 5.856608 7.034456 6.728142 46 H 4.595268 5.568566 4.592434 6.086684 3.763689 47 H 2.674670 8.952494 7.678840 9.101160 8.210641 48 H 2.674656 8.044177 6.784556 8.412436 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816763 0.000000 39 H 3.162303 4.703724 2.407471 0.000000 40 H 4.931348 6.133354 6.047615 4.950174 0.000000 41 H 4.514433 6.282045 4.762393 2.499009 4.299208 42 H 6.394134 7.165902 4.506793 5.344421 4.653008 43 H 6.815869 5.598942 6.650990 8.332528 9.348824 44 H 7.244221 8.325858 3.662486 4.640538 7.107507 45 H 8.026966 6.782049 7.417669 9.289809 11.168917 46 H 5.484465 4.851466 4.468840 6.039699 9.508460 47 H 9.750032 8.557646 8.798337 10.735790 13.276505 48 H 7.809847 7.144070 6.524235 8.104414 11.935773 41 42 43 44 45 41 H 0.000000 42 H 6.217618 0.000000 43 H 10.473563 7.597256 0.000000 44 H 5.767378 4.166331 9.282254 0.000000 45 H 11.639412 9.143762 2.246335 10.010920 0.000000 46 H 8.494642 8.087929 4.795982 7.560292 4.296988 47 H 13.190843 11.066368 4.697613 11.212165 2.451832 48 H 10.536133 10.232594 6.345081 9.104642 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965305528 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2427 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2813. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000446 -0.000002896 -0.000001937 2 9 0.000000305 -0.000002235 -0.000000662 3 9 -0.000000105 0.000001162 -0.000000185 4 8 -0.000000188 0.000001326 0.000000540 5 7 -0.000000069 -0.000000970 0.000002749 6 7 0.000000143 -0.000000177 -0.000001246 7 7 -0.000000202 0.000000291 0.000003411 8 7 -0.000000151 -0.000001136 0.000004885 9 7 -0.000000277 0.000002471 -0.000000034 10 6 0.000000025 -0.000000015 0.000000110 11 6 0.000000095 -0.000000333 -0.000001595 12 6 0.000000096 -0.000001312 0.000001223 13 6 -0.000000011 0.000000353 -0.000000033 14 6 0.000000041 0.000001001 -0.000002635 15 6 0.000000258 -0.000000963 -0.000001527 16 6 0.000000076 -0.000000826 -0.000000355 17 6 -0.000000229 0.000001766 0.000000303 18 6 0.000000178 -0.000001026 -0.000001362 19 6 0.000000061 -0.000000563 -0.000000488 20 6 -0.000000290 0.000002059 0.000000274 21 6 0.000000002 -0.000001821 0.000003535 22 6 0.000000397 -0.000002571 -0.000001730 23 6 -0.000000070 0.000000905 -0.000000128 24 6 0.000000091 -0.000000327 -0.000001071 25 6 -0.000000286 0.000000128 0.000004739 26 6 0.000000176 -0.000001120 -0.000001192 27 6 -0.000000115 0.000001225 -0.000000715 28 6 0.000000084 -0.000000416 -0.000000926 29 6 -0.000000180 0.000001944 -0.000000384 30 6 -0.000000056 0.000001154 -0.000000567 31 6 -0.000000261 0.000001855 -0.000000227 32 1 0.000000256 -0.000001300 -0.000001970 33 1 0.000000077 -0.000001397 0.000001327 34 1 0.000000233 -0.000002382 0.000000824 35 1 -0.000000096 0.000001928 -0.000002249 36 1 -0.000000019 0.000001430 -0.000002691 37 1 0.000000144 0.000000677 -0.000003799 38 1 -0.000000262 0.000001415 0.000001668 39 1 -0.000000353 0.000002660 0.000000599 40 1 0.000000229 -0.000001477 -0.000000761 41 1 -0.000000403 0.000003197 0.000000515 42 1 0.000000152 -0.000002895 0.000003157 43 1 0.000000515 -0.000003460 -0.000001840 44 1 -0.000000450 0.000001029 0.000005615 45 1 0.000000380 -0.000002328 -0.000001453 46 1 -0.000000189 0.000001864 -0.000000592 47 1 0.000000178 -0.000001062 -0.000000985 48 1 -0.000000373 0.000003164 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 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 0.000000015 Search for a local minimum. Step number 153 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 153 DE= -4.14D-11 DEPred=-1.87D-11 R= 2.21D+00 Trust test= 2.21D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-2.81008211D-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: 0.76100 0.23900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.092088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701386 2.561188 2 9 0 -3.564267 -1.136300 1.728143 3 9 0 -6.998728 -1.092921 -1.443932 4 8 0 -0.864812 0.296758 -1.249734 5 7 0 -2.135889 2.031925 0.742685 6 7 0 1.551022 -1.019911 0.226954 7 7 0 -1.833860 2.740143 -0.365695 8 7 0 -3.515685 3.729790 0.759767 9 7 0 8.659673 0.910929 -1.678105 10 6 0 -1.554962 -0.206878 -0.135090 11 6 0 -0.884064 -1.560073 0.255040 12 6 0 -1.434255 0.798756 1.032655 13 6 0 -3.029956 -0.450570 -0.476177 14 6 0 -0.801540 -2.504384 -0.945387 15 6 0 0.479743 -1.381703 0.865172 16 6 0 -3.962326 -0.899071 0.459797 17 6 0 -3.507832 -0.232048 -1.769785 18 6 0 2.650981 -0.965553 1.052777 19 6 0 -5.296979 -1.122470 0.166612 20 6 0 -4.838924 -0.442348 -2.115218 21 6 0 -3.140138 2.632424 1.397439 22 6 0 2.402169 -1.304284 2.359820 23 6 0 -5.712415 -0.884551 -1.134641 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691177 3.746061 -0.312316 26 6 0 5.110760 -0.517875 1.271254 27 6 0 4.033819 -0.223829 -0.869054 28 6 0 6.322874 -0.138916 0.720191 29 6 0 5.241074 0.156648 -1.431940 30 6 0 6.395031 0.201306 -0.638396 31 6 0 7.643428 0.592516 -1.211580 32 1 0 -1.525321 -2.012132 1.017937 33 1 0 -0.377107 1.029835 1.187018 34 1 0 -1.850466 0.392194 1.954317 35 1 0 -0.146616 -2.086711 -1.711488 36 1 0 -1.792529 -2.664956 -1.377582 37 1 0 -0.401291 -3.472331 -0.633009 38 1 0 -1.066619 1.250615 -1.305549 39 1 0 -2.801701 0.105744 -2.519910 40 1 0 -5.984013 -1.469542 0.929089 41 1 0 -5.197463 -0.269591 -3.123645 42 1 0 -3.552814 2.246295 2.319180 43 1 0 3.084785 -1.344059 3.196594 44 1 0 -2.712581 4.514155 -1.073331 45 1 0 5.075950 -0.778981 2.323685 46 1 0 3.135668 -0.260229 -1.475040 47 1 0 7.215946 -0.105051 1.334891 48 1 0 5.296538 0.420043 -2.482856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057328 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122575 4.813834 7 N 5.913833 4.733422 6.521567 2.773213 1.349556 8 N 7.137524 4.961749 6.344007 4.780266 2.187893 9 N 9.346055 12.853730 15.787835 9.553875 11.120298 10 C 3.849575 2.893574 5.668573 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655249 2.960590 6.377718 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968283 4.388142 5.656427 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647154 21 C 5.939217 3.806907 6.069621 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124975 5.859982 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128194 5.189116 6.620368 25 C 7.055334 5.363135 6.576571 4.013982 2.087973 26 C 4.698442 8.709035 12.423470 6.536549 7.700312 27 C 4.972833 8.081395 11.081647 4.940902 6.763981 28 C 6.072931 9.988308 13.529916 7.465470 8.732911 29 C 6.289789 9.444144 12.303427 6.110211 7.916138 30 C 6.761423 10.323628 13.480233 7.286163 8.833751 31 C 8.185746 11.715085 14.740672 8.513465 10.076017 32 H 2.767335 2.329973 6.071568 3.302965 4.099142 33 H 3.258789 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941121 6.928971 2.531787 5.190698 36 H 4.786443 3.888621 5.438768 3.106244 5.164700 37 H 3.829630 4.586555 7.060124 3.847236 5.932807 38 H 5.193107 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844860 3.433862 6.098007 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169394 6.683890 44 H 7.989775 6.364061 7.067368 4.607799 3.129209 45 H 4.428953 8.668084 12.652720 7.015639 7.900087 46 H 4.904741 7.477768 10.168595 4.045348 6.161298 47 H 6.771440 10.836563 14.517393 8.493550 9.611150 48 H 7.113938 9.933206 12.431491 6.284745 8.260948 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608568 10.732319 12.732971 0.000000 10 C 3.230980 2.969157 4.488047 10.390820 0.000000 11 C 2.494436 4.447391 5.929826 10.046184 1.559950 12 C 3.587280 2.425707 3.605244 10.452185 1.545800 13 C 4.669464 3.409326 4.386217 11.829866 1.533406 14 C 3.018707 5.376504 7.009927 10.085424 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660025 12.929098 2.574573 17 C 5.495425 3.688844 4.700517 12.221414 2.546873 18 C 1.376535 5.988159 7.756280 6.861725 4.435828 19 C 6.849035 5.215010 5.202814 14.224129 3.864198 20 C 6.830135 4.713756 5.236721 13.573302 3.841973 21 C 6.059419 2.196954 1.323584 12.314952 3.594866 22 C 2.313965 6.459857 7.932406 7.769708 4.804972 23 C 7.391196 5.364035 5.450371 14.493999 4.329291 24 C 2.453225 6.715048 8.616123 5.392294 5.549642 25 C 6.403245 1.322767 1.352569 11.779013 4.116809 26 C 3.743573 7.843598 9.629115 4.830630 6.819558 27 C 2.828297 6.593038 8.676358 4.831228 5.636796 28 C 4.877500 8.717823 10.571930 3.509220 7.924419 29 C 4.213396 7.606971 9.708335 3.509466 6.928208 30 C 5.069973 8.615956 10.612604 2.590977 7.976360 31 C 6.464265 9.754323 11.758168 1.162663 9.295604 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973359 2.730971 4.162088 9.480847 2.159808 34 H 4.067916 3.300848 3.916562 11.132232 2.193589 35 H 2.788834 5.287388 7.161663 9.302563 2.828823 36 H 4.057098 5.499156 6.959189 11.051054 2.764484 37 H 3.250450 6.381108 7.969305 10.119598 3.498866 38 H 3.788917 1.921114 4.050897 9.739349 1.932030 39 H 5.268639 3.537997 4.939612 11.520419 2.709143 40 H 7.581023 6.051585 5.757983 15.063254 4.726869 41 H 7.571759 5.289482 5.822742 13.982254 4.712028 42 H 6.410511 3.226026 2.152651 12.919223 4.004112 43 H 3.358015 7.318721 8.674577 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944754 4.950609 45 H 4.108460 8.207464 9.828075 5.631447 7.095200 46 H 2.446427 5.910084 8.071872 5.650440 4.878558 47 H 5.844302 9.637744 11.410727 3.492092 8.893820 48 H 4.842048 7.791521 9.956120 3.492745 7.269669 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571902 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579240 7.045053 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680395 8.326422 6.619291 4.728364 27 C 5.218689 5.878947 7.078325 5.346724 4.120640 28 C 7.360436 7.819841 9.434185 7.689400 5.975594 29 C 6.581060 7.144687 8.348181 6.620499 5.505772 30 C 7.542275 8.027894 9.448896 7.694520 6.305336 31 C 8.916431 9.353260 10.749417 8.998841 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919245 6.387164 5.615872 43 H 4.944812 5.449404 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821933 8.582120 6.943251 4.859594 46 H 4.565197 5.319228 6.248910 4.562716 3.713252 47 H 8.300201 8.702539 10.410468 8.673901 6.872184 48 H 7.043918 7.603014 8.609020 6.935607 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286223 6.826514 4.501792 4.967783 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797224 1.469654 9.267084 9.165125 25 C 4.877421 4.314683 7.252685 5.542759 5.040441 26 C 9.117273 9.143837 2.509713 10.483645 10.510476 27 C 8.133888 7.595254 2.481095 9.431011 8.962491 28 C 10.316540 10.141570 3.778457 11.674537 11.520301 29 C 9.454934 8.764050 3.760550 10.735086 10.120870 30 C 10.473381 9.976699 4.270777 11.794216 11.348878 31 C 11.819978 11.195629 5.699072 13.126109 12.557731 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548034 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128555 3.842475 37 H 4.527346 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781615 7.099776 4.361678 5.342917 43 H 7.572968 8.328511 2.219775 8.915372 9.581941 44 H 5.763277 4.862501 7.957093 6.323616 5.493067 45 H 9.229244 9.525594 2.744174 10.600406 10.868390 46 H 7.384663 6.650095 2.668757 8.634120 8.002319 47 H 11.240553 11.164881 4.653918 12.608462 12.543401 48 H 9.804378 8.857236 4.628126 11.028220 10.178726 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039559 8.844992 0.000000 24 C 7.829470 2.537077 9.800744 0.000000 25 C 2.089262 7.654310 5.589871 7.957179 0.000000 26 C 8.832759 3.023224 11.093417 1.402930 9.031006 27 C 8.047411 3.775618 9.772214 1.402359 7.829148 28 C 9.883703 4.406631 12.200186 2.424391 9.869763 29 C 9.185835 4.956929 11.006880 2.425270 8.778271 30 C 10.048602 5.215271 12.166166 2.801318 9.758626 31 C 11.280669 6.619936 13.437492 4.229632 10.842398 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662891 3.870505 34 H 2.644239 4.596451 5.107483 6.057205 4.134350 35 H 6.395064 4.866626 5.723291 4.890087 6.515650 36 H 6.130174 5.780578 4.312119 6.390236 6.560754 37 H 6.992284 4.638624 5.929273 5.349254 7.579683 38 H 3.676278 5.656405 5.115815 5.627096 3.138941 39 H 4.673786 7.271877 3.372226 7.419980 4.258825 40 H 5.013293 8.508956 2.162165 9.982552 6.291769 41 H 5.752781 9.428328 2.144642 9.837122 5.505497 42 H 1.081205 6.933259 5.137601 8.217399 3.149046 43 H 7.602568 1.080620 9.816388 2.947119 8.460704 44 H 3.135031 8.473571 6.176470 8.521373 1.081467 45 H 8.944256 2.725134 11.329606 2.165027 9.367645 46 H 7.483603 4.041562 8.876611 2.146432 7.166199 47 H 10.711963 5.065678 13.185170 3.407463 10.756181 48 H 9.546141 5.899337 11.167663 3.408631 8.920607 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702560 5.025473 6.817159 6.259821 7.062610 34 H 7.053614 6.555587 8.283033 7.862070 8.645624 35 H 6.244838 4.653608 7.180618 5.842774 7.012824 36 H 7.699461 6.337510 8.754502 7.578653 8.706204 37 H 6.537411 5.502607 7.626087 6.756039 7.725647 38 H 6.922968 5.327192 7.787106 6.403103 7.564546 39 H 8.795958 7.039764 9.685865 8.116188 9.387710 40 H 11.140769 10.253881 12.380374 11.585401 12.589260 41 H 11.208758 9.502728 12.145383 10.583317 11.865249 42 H 9.154032 8.592052 10.284708 9.786214 10.577753 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592866 8.246462 10.320234 9.076183 10.086547 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382930 3.255848 0.000000 34 H 10.009848 2.600637 1.779359 0.000000 35 H 8.253058 3.058782 4.262314 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522286 1.776201 37 H 9.031901 2.474114 4.856190 4.871233 1.774238 38 H 8.735379 4.031689 2.595585 3.460929 3.485533 39 H 10.537998 4.316353 4.524811 4.583188 3.536931 40 H 13.947821 4.492464 6.144168 4.647942 6.436516 41 H 13.011061 5.802911 6.595920 6.117683 5.550420 42 H 11.855678 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653865 5.377223 5.923070 44 H 11.074534 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856591 7.034438 6.728148 46 H 4.595268 5.568565 4.592430 6.086680 3.763687 47 H 2.674670 8.952495 7.678821 9.101141 8.210647 48 H 2.674656 8.044177 6.784547 8.412428 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506796 5.344429 4.653012 43 H 6.815867 5.598940 6.650998 8.332531 9.348819 44 H 7.244218 8.325857 3.662487 4.640541 7.107501 45 H 8.026972 6.782060 7.417665 9.289808 11.168910 46 H 5.484464 4.851464 4.468847 6.039706 9.508462 47 H 9.750038 8.557658 8.798331 10.735790 13.276499 48 H 7.809847 7.144072 6.524236 8.104421 11.935775 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473564 7.597251 0.000000 44 H 5.767378 4.166331 9.282261 0.000000 45 H 11.639411 9.143735 2.246335 10.010905 0.000000 46 H 8.494649 8.087927 4.795982 7.560300 4.296988 47 H 13.190843 11.066338 4.697613 11.212147 2.451832 48 H 10.536141 10.232584 6.345081 9.104642 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966646144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 931. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3224 498. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000446 -0.000002901 -0.000001845 2 9 0.000000319 -0.000002230 -0.000000706 3 9 -0.000000119 0.000001162 -0.000000195 4 8 -0.000000169 0.000001348 0.000000583 5 7 -0.000000183 -0.000001028 0.000002883 6 7 0.000000203 -0.000000167 -0.000001250 7 7 -0.000000126 0.000000310 0.000003364 8 7 -0.000000140 -0.000001282 0.000004940 9 7 -0.000000313 0.000002459 -0.000000021 10 6 -0.000000035 0.000000055 0.000000030 11 6 0.000000089 -0.000000399 -0.000001593 12 6 0.000000117 -0.000001335 0.000001179 13 6 -0.000000030 0.000000308 0.000000069 14 6 0.000000030 0.000001003 -0.000002647 15 6 0.000000242 -0.000000963 -0.000001542 16 6 0.000000074 -0.000000808 -0.000000423 17 6 -0.000000224 0.000001774 0.000000306 18 6 0.000000139 -0.000001056 -0.000001433 19 6 0.000000128 -0.000000557 -0.000000459 20 6 -0.000000273 0.000002070 0.000000252 21 6 -0.000000033 -0.000001740 0.000003500 22 6 0.000000406 -0.000002530 -0.000001727 23 6 -0.000000110 0.000000873 -0.000000091 24 6 0.000000087 -0.000000307 -0.000001091 25 6 -0.000000315 0.000000228 0.000004718 26 6 0.000000148 -0.000001155 -0.000001162 27 6 -0.000000106 0.000001242 -0.000000652 28 6 0.000000123 -0.000000449 -0.000000829 29 6 -0.000000307 0.000001960 -0.000000458 30 6 -0.000000164 0.000001118 -0.000000538 31 6 -0.000000066 0.000001911 -0.000000306 32 1 0.000000264 -0.000001280 -0.000001963 33 1 0.000000120 -0.000001400 0.000001337 34 1 0.000000227 -0.000002376 0.000000811 35 1 -0.000000097 0.000001921 -0.000002248 36 1 -0.000000006 0.000001434 -0.000002682 37 1 0.000000141 0.000000675 -0.000003793 38 1 -0.000000278 0.000001397 0.000001699 39 1 -0.000000352 0.000002679 0.000000609 40 1 0.000000224 -0.000001479 -0.000000766 41 1 -0.000000410 0.000003200 0.000000497 42 1 0.000000197 -0.000002891 0.000003076 43 1 0.000000510 -0.000003458 -0.000001842 44 1 -0.000000439 0.000001025 0.000005618 45 1 0.000000373 -0.000002345 -0.000001483 46 1 -0.000000167 0.000001886 -0.000000605 47 1 0.000000214 -0.000001078 -0.000000985 48 1 -0.000000359 0.000003177 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 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 0.000000030 Search for a local minimum. Step number 154 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 154 DE= 4.32D-11 DEPred=-1.09D-12 R=-3.96D+01 Trust test=-3.96D+01 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.41780036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31549 0.68451 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 -0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 -0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 0.00000 2.11039 A73 2.07366 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0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.558727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701369 2.561194 2 9 0 -3.564269 -1.136306 1.728140 3 9 0 -6.998723 -1.092929 -1.443943 4 8 0 -0.864811 0.296764 -1.249728 5 7 0 -2.135898 2.031926 0.742690 6 7 0 1.551024 -1.019908 0.226955 7 7 0 -1.833864 2.740148 -0.365687 8 7 0 -3.515700 3.729786 0.759768 9 7 0 8.659678 0.910908 -1.678115 10 6 0 -1.554962 -0.206874 -0.135087 11 6 0 -0.884063 -1.560068 0.255044 12 6 0 -1.434261 0.798758 1.032661 13 6 0 -3.029955 -0.450569 -0.476178 14 6 0 -0.801537 -2.504380 -0.945383 15 6 0 0.479744 -1.381695 0.865176 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507829 -0.232045 -1.769786 18 6 0 2.650983 -0.965547 1.052778 19 6 0 -5.296978 -1.122477 0.166606 20 6 0 -4.838919 -0.442348 -2.115223 21 6 0 -3.140152 2.632420 1.397439 22 6 0 2.402170 -1.304269 2.359823 23 6 0 -5.712411 -0.884556 -1.134648 24 6 0 3.947839 -0.566668 0.488030 25 6 0 -2.691186 3.746062 -0.312311 26 6 0 5.110765 -0.517882 1.271251 27 6 0 4.033820 -0.223826 -0.869055 28 6 0 6.322879 -0.138927 0.720185 29 6 0 5.241076 0.156645 -1.431943 30 6 0 6.395035 0.201296 -0.638402 31 6 0 7.643433 0.592500 -1.211588 32 1 0 -1.525318 -2.012129 1.017940 33 1 0 -0.377114 1.029840 1.187027 34 1 0 -1.850473 0.392194 1.954321 35 1 0 -0.146614 -2.086705 -1.711485 36 1 0 -1.792526 -2.664953 -1.377578 37 1 0 -0.401286 -3.472325 -0.633005 38 1 0 -1.066619 1.250622 -1.305542 39 1 0 -2.801698 0.105751 -2.519908 40 1 0 -5.984012 -1.469553 0.929079 41 1 0 -5.197457 -0.269590 -3.123650 42 1 0 -3.552832 2.246287 2.319177 43 1 0 3.084786 -1.344039 3.196598 44 1 0 -2.712588 4.514158 -1.073324 45 1 0 5.075955 -0.778990 2.323681 46 1 0 3.135668 -0.260221 -1.475039 47 1 0 7.215953 -0.105068 1.334883 48 1 0 5.296539 0.420041 -2.482859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596228 4.267137 6.292364 0.000000 5 N 5.057321 3.612348 6.180061 2.931924 0.000000 6 N 2.560017 5.332290 8.711796 3.122575 4.813841 7 N 5.913824 4.733425 6.521570 2.773214 1.349556 8 N 7.137518 4.961750 6.344003 4.780264 2.187893 9 N 9.346055 12.853736 15.787834 9.553878 11.120316 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080691 6.375411 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388140 5.656432 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647152 21 C 5.939212 3.806907 6.069617 4.199995 1.340827 22 C 1.710502 6.002135 10.143475 5.124971 5.859981 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635059 11.128194 5.189116 6.620378 25 C 7.055327 5.363137 6.576572 4.013982 2.087973 26 C 4.698442 8.709041 12.423472 6.536550 7.700326 27 C 4.972833 8.081398 11.081644 4.940902 6.763990 28 C 6.072931 9.988315 13.529917 7.465472 8.732928 29 C 6.289789 9.444148 12.303424 6.110212 7.916151 30 C 6.761423 10.323634 13.480232 7.286165 8.833767 31 C 8.185746 11.715091 14.740671 8.513468 10.076034 32 H 2.767336 2.329972 6.071570 3.302965 4.099140 33 H 3.258780 3.891394 7.434638 2.590950 2.072422 34 H 3.393677 2.307502 6.344940 3.353590 2.058698 35 H 4.382844 4.941118 6.928966 2.531788 5.190698 36 H 4.786446 3.888614 5.438764 3.106247 5.164699 37 H 3.829635 4.586551 7.060122 3.847238 5.932807 38 H 5.193100 4.597707 6.379753 0.976568 2.439067 39 H 6.457733 4.491118 4.495504 2.324086 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844857 3.433860 6.098000 4.874749 2.130485 43 H 2.445343 6.812448 11.102919 6.169389 6.683887 44 H 7.989767 6.364064 7.067370 4.607798 3.129209 45 H 4.428953 8.668092 12.652723 7.015640 7.900102 46 H 4.904741 7.477769 10.168591 4.045347 6.161304 47 H 6.771440 10.836571 14.517395 8.493552 9.611168 48 H 7.113938 9.933209 12.431487 6.284747 8.260959 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965284 2.252688 0.000000 9 N 7.608568 10.732335 12.732996 0.000000 10 C 3.230983 2.969158 4.488045 10.390825 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587288 2.425707 3.605244 10.452200 1.545800 13 C 4.669465 3.409327 4.386215 11.829869 1.533406 14 C 3.018704 5.376506 7.009925 10.085419 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296011 4.660024 12.929102 2.574573 17 C 5.495425 3.688845 4.700512 12.221414 2.546873 18 C 1.376535 5.988161 7.756287 6.861725 4.435830 19 C 6.849036 5.215013 5.202812 14.224131 3.864198 20 C 6.830135 4.713757 5.236715 13.573301 3.841973 21 C 6.059428 2.196954 1.323584 12.314975 3.594865 22 C 2.313965 6.459853 7.932406 7.769708 4.804971 23 C 7.391196 5.364038 5.450367 14.493999 4.329291 24 C 2.453225 6.715055 8.616135 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779033 4.116809 26 C 3.743573 7.843609 9.629133 4.830630 6.819562 27 C 2.828297 6.593045 8.676369 4.831228 5.636798 28 C 4.877500 8.717836 10.571951 3.509220 7.924424 29 C 4.213396 7.606981 9.708350 3.509466 6.928212 30 C 5.069973 8.615969 10.612624 2.590977 7.976364 31 C 6.464265 9.754338 11.758191 1.162663 9.295608 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973368 2.730969 4.162088 9.480865 2.159808 34 H 4.067924 3.300848 3.916562 11.132248 2.193589 35 H 2.788831 5.287390 7.161662 9.302558 2.828823 36 H 4.057095 5.499159 6.959186 11.051048 2.764485 37 H 3.250445 6.381109 7.969304 10.119587 3.498866 38 H 3.788919 1.921114 4.050896 9.739356 1.932030 39 H 5.268638 3.537996 4.939607 11.520418 2.709143 40 H 7.581024 6.051588 5.757982 15.063257 4.726869 41 H 7.571758 5.289483 5.822735 13.982251 4.712028 42 H 6.410520 3.226026 2.152651 12.919248 4.004109 43 H 3.358015 7.318714 8.674575 7.741255 5.824133 44 H 7.105983 2.102384 2.149524 11.944774 4.950609 45 H 4.108460 8.207475 9.828094 5.631447 7.095205 46 H 2.446427 5.910087 8.071878 5.650440 4.878558 47 H 5.844301 9.637758 11.410751 3.492092 8.893826 48 H 4.842048 7.791531 9.956133 3.492745 7.269672 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571902 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938462 5.579249 7.045054 5.325971 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680406 8.326425 6.619286 4.728363 27 C 5.218689 5.878955 7.078325 5.346721 4.120640 28 C 7.360436 7.819854 9.434188 7.689394 5.975594 29 C 6.581060 7.144697 8.348182 6.620495 5.505772 30 C 7.542275 8.027907 9.448898 7.694515 6.305336 31 C 8.916431 9.353274 10.749420 8.998836 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919240 6.387160 5.615875 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275188 6.979245 45 H 6.356977 6.821946 8.582124 6.943246 4.859593 46 H 4.565197 5.319233 6.248909 4.562715 3.713252 47 H 8.300201 8.702554 10.410473 8.673895 6.872184 48 H 7.043918 7.603024 8.609020 6.935603 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286218 6.826522 4.501790 4.967777 22 C 6.654405 7.289130 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797224 1.469654 9.267086 9.165124 25 C 4.877422 4.314681 7.252689 5.542760 5.040440 26 C 9.117278 9.143838 2.509713 10.483649 10.510477 27 C 8.133890 7.595252 2.481095 9.431011 8.962488 28 C 10.316544 10.141571 3.778457 11.674541 11.520302 29 C 9.454936 8.764049 3.760550 10.735087 10.120868 30 C 10.473384 9.976699 4.270777 11.794218 11.348877 31 C 11.819982 11.195629 5.699072 13.126112 12.557730 32 H 2.736681 3.856224 4.305582 3.967577 4.822953 33 H 4.135617 4.487368 3.628907 5.466149 5.742812 34 H 2.891524 4.123769 4.787416 4.167559 5.117465 35 H 4.548029 3.839392 4.089584 5.566256 4.988451 36 H 3.346982 3.002522 5.342226 4.128550 3.842474 37 H 4.527343 4.630583 4.294432 5.488986 5.574076 38 H 4.015312 2.893671 4.928858 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676724 4.781608 7.099786 4.361672 5.342910 43 H 7.572970 8.328509 2.219775 8.915375 9.581940 44 H 5.763279 4.862500 7.957096 6.323619 5.493067 45 H 9.229249 9.525596 2.744174 10.600411 10.868391 46 H 7.384662 6.650092 2.668757 8.634119 8.002315 47 H 11.240559 11.164882 4.653918 12.608467 12.543402 48 H 9.804379 8.857233 4.628126 11.028219 10.178722 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039554 8.844994 0.000000 24 C 7.829484 2.537077 9.800744 0.000000 25 C 2.089262 7.654307 5.589872 7.957188 0.000000 26 C 8.832777 3.023224 11.093419 1.402930 9.031020 27 C 8.047423 3.775618 9.772212 1.402359 7.829156 28 C 9.883724 4.406631 12.200188 2.424391 9.869780 29 C 9.185850 4.956929 11.006878 2.425270 8.778284 30 C 10.048621 5.215270 12.166166 2.801318 9.758643 31 C 11.280692 6.619936 13.437492 4.229632 10.842417 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662903 3.870504 34 H 2.644239 4.596454 5.107483 6.057215 4.134350 35 H 6.395062 4.866627 5.723286 4.890084 6.515651 36 H 6.130170 5.780579 4.312115 6.390233 6.560755 37 H 6.992282 4.638626 5.929271 5.349247 7.579683 38 H 3.676277 5.656400 5.115816 5.627098 3.138941 39 H 4.673781 7.271875 3.372226 7.419979 4.258822 40 H 5.013291 8.508960 2.162165 9.982555 6.291772 41 H 5.752774 9.428328 2.144642 9.837120 5.505495 42 H 1.081205 6.933264 5.137594 8.217414 3.149046 43 H 7.602568 1.080620 9.816389 2.947119 8.460698 44 H 3.135031 8.473567 6.176472 8.521380 1.081467 45 H 8.944275 2.725134 11.329609 2.165027 9.367659 46 H 7.483610 4.041561 8.876608 2.146432 7.166203 47 H 10.711987 5.065678 13.185173 3.407463 10.756201 48 H 9.546155 5.899337 11.167660 3.408630 8.920619 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388963 33 H 5.702574 5.025485 6.817175 6.259835 7.062625 34 H 7.053627 6.555596 8.283047 7.862082 8.645638 35 H 6.244834 4.653605 7.180613 5.842770 7.012819 36 H 7.699456 6.337508 8.754497 7.578649 8.706200 37 H 6.537402 5.502602 7.626078 6.756032 7.725638 38 H 6.922971 5.327194 7.787111 6.403106 7.564551 39 H 8.795957 7.039762 9.685865 8.116185 9.387709 40 H 11.140774 10.253882 12.380379 11.585402 12.589263 41 H 11.208757 9.502725 12.145381 10.583313 11.865246 42 H 9.154053 8.592065 10.284731 9.786231 10.577774 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592878 8.246469 10.320250 9.076194 10.086562 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382947 3.255846 0.000000 34 H 10.009863 2.600635 1.779359 0.000000 35 H 8.253052 3.058782 4.262318 4.741962 0.000000 36 H 9.983781 2.497216 4.715091 4.522284 1.776201 37 H 9.031891 2.474115 4.856191 4.871233 1.774238 38 H 8.735385 4.031689 2.595584 3.460929 3.485534 39 H 10.537997 4.316356 4.524811 4.583187 3.536930 40 H 13.947824 4.492465 6.144168 4.647942 6.436511 41 H 13.011058 5.802914 6.595919 6.117683 5.550417 42 H 11.855702 4.892661 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653862 5.377224 5.923072 44 H 11.074552 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841228 5.856605 7.034452 6.728144 46 H 4.595268 5.568565 4.592438 6.086687 3.763685 47 H 2.674670 8.952494 7.678838 9.101157 8.210642 48 H 2.674656 8.044176 6.784560 8.412438 6.042078 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162301 4.703722 2.407471 0.000000 40 H 4.931350 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394135 7.165902 4.506794 5.344422 4.653007 43 H 6.815869 5.598942 6.650991 8.332528 9.348823 44 H 7.244220 8.325858 3.662487 4.640539 7.107505 45 H 8.026968 6.782051 7.417668 9.289808 11.168916 46 H 5.484463 4.851461 4.468846 6.039702 9.508461 47 H 9.750033 8.557647 8.798337 10.735790 13.276505 48 H 7.809844 7.144066 6.524240 8.104417 11.935774 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473563 7.597255 0.000000 44 H 5.767378 4.166331 9.282255 0.000000 45 H 11.639412 9.143757 2.246335 10.010918 0.000000 46 H 8.494644 8.087935 4.795981 7.560302 4.296988 47 H 13.190843 11.066365 4.697613 11.212165 2.451832 48 H 10.536135 10.232599 6.345081 9.104652 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965062004 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2409 765. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000458 -0.000002891 -0.000001993 2 9 0.000000303 -0.000002224 -0.000000714 3 9 -0.000000131 0.000001162 -0.000000185 4 8 -0.000000199 0.000001361 0.000000565 5 7 0.000000102 -0.000001061 0.000002598 6 7 0.000000014 -0.000000177 -0.000001246 7 7 -0.000000345 0.000000278 0.000003565 8 7 -0.000000151 -0.000000978 0.000004731 9 7 -0.000000281 0.000002481 -0.000000028 10 6 0.000000020 0.000000021 0.000000094 11 6 0.000000159 -0.000000346 -0.000001520 12 6 0.000000070 -0.000001265 0.000001220 13 6 -0.000000034 0.000000328 -0.000000026 14 6 0.000000039 0.000000997 -0.000002638 15 6 0.000000182 -0.000000985 -0.000001544 16 6 0.000000140 -0.000000819 -0.000000328 17 6 -0.000000254 0.000001761 0.000000300 18 6 0.000000251 -0.000001043 -0.000001317 19 6 0.000000067 -0.000000562 -0.000000456 20 6 -0.000000260 0.000002063 0.000000275 21 6 0.000000035 -0.000001855 0.000003540 22 6 0.000000409 -0.000002563 -0.000001704 23 6 -0.000000085 0.000000910 -0.000000180 24 6 0.000000112 -0.000000326 -0.000001040 25 6 -0.000000286 0.000000099 0.000004783 26 6 0.000000224 -0.000001124 -0.000001196 27 6 -0.000000101 0.000001244 -0.000000722 28 6 0.000000084 -0.000000418 -0.000000942 29 6 -0.000000162 0.000001969 -0.000000408 30 6 -0.000000062 0.000001144 -0.000000522 31 6 -0.000000278 0.000001841 -0.000000227 32 1 0.000000269 -0.000001284 -0.000001986 33 1 0.000000075 -0.000001405 0.000001332 34 1 0.000000233 -0.000002377 0.000000808 35 1 -0.000000095 0.000001923 -0.000002258 36 1 -0.000000018 0.000001429 -0.000002694 37 1 0.000000141 0.000000674 -0.000003802 38 1 -0.000000261 0.000001383 0.000001677 39 1 -0.000000350 0.000002660 0.000000614 40 1 0.000000215 -0.000001478 -0.000000748 41 1 -0.000000405 0.000003193 0.000000515 42 1 0.000000131 -0.000002922 0.000003222 43 1 0.000000524 -0.000003462 -0.000001843 44 1 -0.000000457 0.000001015 0.000005637 45 1 0.000000367 -0.000002335 -0.000001466 46 1 -0.000000203 0.000001865 -0.000000620 47 1 0.000000170 -0.000001063 -0.000000995 48 1 -0.000000375 0.000003164 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001524 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 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= 1.09D-11 DEPred=-3.56D-12 R=-3.07D+00 Trust test=-3.07D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-5.76182952D-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= 4.96231682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 -0.00000 -0.00000 -0.73050 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00000 0.00000 -0.98479 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0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12694 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 -0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 D64 -1.25101 0.00000 0.00000 0.00002 0.00002 -1.25100 D65 -2.18515 0.00000 0.00000 0.00002 0.00002 -2.18513 D66 0.92914 0.00000 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0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.856264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701404 2.561188 2 9 0 -3.564265 -1.136287 1.728150 3 9 0 -6.998732 -1.092914 -1.443920 4 8 0 -0.864812 0.296743 -1.249742 5 7 0 -2.135878 2.031926 0.742671 6 7 0 1.551018 -1.019914 0.226957 7 7 0 -1.833849 2.740136 -0.365714 8 7 0 -3.515666 3.729797 0.759749 9 7 0 8.659660 0.910965 -1.678096 10 6 0 -1.554960 -0.206884 -0.135093 11 6 0 -0.884067 -1.560080 0.255043 12 6 0 -1.434247 0.798755 1.032647 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801545 -2.504396 -0.945381 15 6 0 0.479741 -1.381711 0.865175 16 6 0 -3.962327 -0.899065 0.459803 17 6 0 -3.507834 -0.232057 -1.769785 18 6 0 2.650979 -0.965561 1.052779 19 6 0 -5.296981 -1.122460 0.166622 20 6 0 -4.838927 -0.442355 -2.115214 21 6 0 -3.140121 2.632433 1.397426 22 6 0 2.402168 -1.304300 2.359820 23 6 0 -5.712418 -0.884547 -1.134632 24 6 0 3.947833 -0.566670 0.488034 25 6 0 -2.691162 3.746058 -0.312338 26 6 0 5.110763 -0.517906 1.271250 27 6 0 4.033807 -0.223793 -0.869042 28 6 0 6.322874 -0.138937 0.720188 29 6 0 5.241059 0.156694 -1.431926 30 6 0 6.395022 0.201324 -0.638390 31 6 0 7.643418 0.592544 -1.211572 32 1 0 -1.525325 -2.012134 1.017941 33 1 0 -0.377098 1.029831 1.187006 34 1 0 -1.850457 0.392199 1.954311 35 1 0 -0.146619 -2.086727 -1.711483 36 1 0 -1.792534 -2.664966 -1.377575 37 1 0 -0.401299 -3.472342 -0.632999 38 1 0 -1.066615 1.250601 -1.305561 39 1 0 -2.801703 0.105727 -2.519913 40 1 0 -5.984014 -1.469523 0.929102 41 1 0 -5.197467 -0.269603 -3.123641 42 1 0 -3.552796 2.246311 2.319170 43 1 0 3.084785 -1.344077 3.196594 44 1 0 -2.712565 4.514148 -1.073357 45 1 0 5.075959 -0.779044 2.323673 46 1 0 3.135651 -0.260170 -1.475022 47 1 0 7.215951 -0.105095 1.334882 48 1 0 5.296516 0.420119 -2.482835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596241 4.267138 6.292363 0.000000 5 N 5.057339 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122572 4.813823 7 N 5.913845 4.733420 6.521566 2.773213 1.349556 8 N 7.137535 4.961748 6.344009 4.780266 2.187893 9 N 9.346055 12.853719 15.787831 9.553864 11.120265 10 C 3.849581 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363478 2.390091 3.835012 12 C 3.655260 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080700 6.375418 2.818336 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535367 6.254162 9.968282 4.388143 5.656420 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939228 3.806905 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124981 5.859985 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128192 5.189113 6.620353 25 C 7.055347 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709034 12.423472 6.536554 7.700314 27 C 4.972832 8.081383 11.081641 4.940886 6.763940 28 C 6.072931 9.988305 13.529916 7.465471 8.732905 29 C 6.289789 9.444132 12.303420 6.110193 7.916095 30 C 6.761423 10.323620 13.480230 7.286154 8.833725 31 C 8.185746 11.715075 14.740668 8.513455 10.075986 32 H 2.767334 2.329976 6.071566 3.302964 4.099143 33 H 3.258802 3.891393 7.434639 2.590949 2.072422 34 H 3.393690 2.307500 6.344940 3.353590 2.058698 35 H 4.382836 4.941125 6.928976 2.531785 5.190697 36 H 4.786439 3.888628 5.438772 3.106241 5.164700 37 H 3.829621 4.586560 7.060127 3.847235 5.932807 38 H 5.193117 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442310 42 H 5.844869 3.433861 6.098012 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169400 6.683895 44 H 7.989788 6.364059 7.067368 4.607799 3.129209 45 H 4.428954 8.668088 12.652725 7.015652 7.900108 46 H 4.904739 7.477752 10.168586 4.045319 6.161240 47 H 6.771440 10.836563 14.517395 8.493555 9.611154 48 H 7.113938 9.933189 12.431482 6.284720 8.260890 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608568 10.732285 12.732928 0.000000 10 C 3.230976 2.969157 4.488047 10.390809 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587270 2.425707 3.605244 10.452161 1.545800 13 C 4.669462 3.409325 4.386219 11.829857 1.533406 14 C 3.018711 5.376503 7.009928 10.085433 2.550051 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519583 4.296007 4.660025 12.929089 2.574573 17 C 5.495424 3.688845 4.700521 12.221408 2.546873 18 C 1.376535 5.988154 7.756272 6.861725 4.435827 19 C 6.849033 5.215009 5.202815 14.224121 3.864199 20 C 6.830135 4.713756 5.236725 13.573297 3.841973 21 C 6.059408 2.196954 1.323584 12.314914 3.594867 22 C 2.313965 6.459863 7.932409 7.769708 4.804974 23 C 7.391195 5.364034 5.450374 14.493993 4.329291 24 C 2.453225 6.715035 8.616106 5.392294 5.549637 25 C 6.403235 1.322767 1.352568 11.778972 4.116809 26 C 3.743573 7.843604 9.629117 4.830630 6.819560 27 C 2.828296 6.592996 8.676311 4.831228 5.636779 28 C 4.877500 8.717819 10.571922 3.509220 7.924418 29 C 4.213395 7.606925 9.708282 3.509466 6.928192 30 C 5.069972 8.615930 10.612571 2.590977 7.976350 31 C 6.464264 9.754292 11.758130 1.162663 9.295593 32 H 3.327768 4.959210 6.082590 10.933756 2.142264 33 H 2.973345 2.730971 4.162088 9.480819 2.159808 34 H 4.067905 3.300848 3.916562 11.132208 2.193589 35 H 2.788838 5.287386 7.161664 9.302571 2.828823 36 H 4.057101 5.499155 6.959191 11.051061 2.764484 37 H 3.250457 6.381107 7.969306 10.119614 3.498866 38 H 3.788912 1.921113 4.050898 9.739330 1.932030 39 H 5.268638 3.537998 4.939617 11.520412 2.709143 40 H 7.581021 6.051583 5.757982 15.063247 4.726869 41 H 7.571759 5.289482 5.822747 13.982250 4.712028 42 H 6.410499 3.226026 2.152651 12.919185 4.004113 43 H 3.358015 7.318729 8.674582 7.741256 5.824138 44 H 7.105969 2.102384 2.149524 11.944711 4.950609 45 H 4.108460 8.207489 9.828099 5.631447 7.095209 46 H 2.446426 5.910020 8.071806 5.650440 4.878533 47 H 5.844301 9.637751 11.410731 3.492092 8.893822 48 H 4.842047 7.791456 9.956047 3.492745 7.269646 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111031 5.431394 22 C 3.910863 4.571904 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938462 5.579227 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680395 8.326424 6.619288 4.728363 27 C 5.218689 5.878914 7.078313 5.346738 4.120639 28 C 7.360435 7.819836 9.434184 7.689399 5.975594 29 C 6.581060 7.144653 8.348169 6.620513 5.505771 30 C 7.542274 8.027873 9.448889 7.694527 6.305336 31 C 8.916431 9.353237 10.749409 8.998849 7.715493 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745981 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607374 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615870 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821949 8.582127 6.943242 4.859594 46 H 4.565196 5.319181 6.248892 4.562738 3.713251 47 H 8.300200 8.702541 10.410471 8.673897 6.872183 48 H 7.043917 7.602970 8.609003 6.935626 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826505 4.501794 4.967786 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797222 1.469654 9.267081 9.165124 25 C 4.877420 4.314685 7.252679 5.542758 5.040443 26 C 9.117274 9.143840 2.509713 10.483645 10.510479 27 C 8.133878 7.595245 2.481094 9.431002 8.962484 28 C 10.316538 10.141571 3.778457 11.674536 11.520302 29 C 9.454923 8.764040 3.760549 10.735077 10.120862 30 C 10.473374 9.976694 4.270777 11.794210 11.348874 31 C 11.819970 11.195623 5.699072 13.126103 12.557727 32 H 2.736681 3.856219 4.305582 3.967576 4.822948 33 H 4.135617 4.487368 3.628892 5.466149 5.742813 34 H 2.891524 4.123770 4.787400 4.167559 5.117467 35 H 4.548038 3.839396 4.089587 5.566266 4.988457 36 H 3.346994 3.002520 5.342229 4.128562 3.842476 37 H 4.527349 4.630582 4.294439 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676731 4.781619 7.099767 4.361681 5.342923 43 H 7.572968 8.328513 2.219775 8.915372 9.581942 44 H 5.763276 4.862502 7.957089 6.323615 5.493068 45 H 9.229249 9.525602 2.744174 10.600410 10.868396 46 H 7.384647 6.650080 2.668756 8.634108 8.002307 47 H 11.240554 11.164884 4.653918 12.608463 12.543404 48 H 9.804363 8.857221 4.628126 11.028208 10.178714 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829454 2.537077 9.800742 0.000000 25 C 2.089262 7.654315 5.589871 7.957165 0.000000 26 C 8.832759 3.023224 11.093418 1.402929 9.031011 27 C 8.047368 3.775618 9.772207 1.402359 7.829102 28 C 9.883694 4.406632 12.200186 2.424391 9.869759 29 C 9.185787 4.956929 11.006872 2.425270 8.778219 30 C 10.048572 5.215271 12.166161 2.801318 9.758596 31 C 11.280634 6.619936 13.437487 4.229632 10.842361 32 H 4.931894 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814181 6.125396 4.662875 3.870505 34 H 2.644239 4.596452 5.107484 6.057192 4.134350 35 H 6.395064 4.866623 5.723295 4.890091 6.515650 36 H 6.130176 5.780577 4.312123 6.390239 6.560754 37 H 6.992285 4.638621 5.929275 5.349261 7.579683 38 H 3.676279 5.656412 5.115814 5.627091 3.138941 39 H 4.673790 7.271880 3.372226 7.419979 4.258829 40 H 5.013293 8.508955 2.162165 9.982549 6.291768 41 H 5.752785 9.428330 2.144642 9.837122 5.505500 42 H 1.081205 6.933259 5.137606 8.217381 3.149046 43 H 7.602571 1.080620 9.816388 2.947119 8.460711 44 H 3.135031 8.473578 6.176470 8.521359 1.081467 45 H 8.944276 2.725135 11.329611 2.165027 9.367671 46 H 7.483543 4.041561 8.876600 2.146432 7.166132 47 H 10.711965 5.065678 13.185172 3.407462 10.756189 48 H 9.546078 5.899337 11.167651 3.408630 8.920534 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702561 5.025434 6.817152 6.259781 7.062585 34 H 7.053612 6.555557 8.283026 7.862040 8.645604 35 H 6.244835 4.653622 7.180617 5.842788 7.012830 36 H 7.699458 6.337522 8.754501 7.578665 8.706210 37 H 6.537407 5.502632 7.626088 6.756064 7.725661 38 H 6.922974 5.327165 7.787106 6.403074 7.564531 39 H 8.795962 7.039755 9.685867 8.116177 9.387706 40 H 11.140768 10.253873 12.380372 11.585392 12.589254 41 H 11.208761 9.502723 12.145384 10.583311 11.865246 42 H 9.154031 8.592011 10.284698 9.786169 10.577723 43 H 2.914463 4.322623 4.250902 5.322126 5.296511 44 H 9.592872 8.246414 10.320230 9.076128 10.086515 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382903 3.255850 0.000000 34 H 10.009826 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262311 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522288 1.776201 37 H 9.031916 2.474114 4.856188 4.871233 1.774238 38 H 8.735362 4.031689 2.595585 3.460929 3.485531 39 H 10.537992 4.316351 4.524812 4.583188 3.536931 40 H 13.947814 4.492464 6.144168 4.647942 6.436522 41 H 13.011058 5.802909 6.595920 6.117684 5.550423 42 H 11.855643 4.892667 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653871 5.377224 5.923067 44 H 11.074496 6.955244 4.764883 5.186566 7.110755 45 H 4.579416 6.841228 5.856609 7.034450 6.728139 46 H 4.595268 5.568566 4.592374 6.086640 3.763711 47 H 2.674670 8.952494 7.678823 9.101140 8.210643 48 H 2.674656 8.044178 6.784496 8.412389 6.042101 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931364 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344433 4.653014 43 H 6.815865 5.598935 6.651006 8.332534 9.348817 44 H 7.244217 8.325857 3.662487 4.640544 7.107499 45 H 8.026964 6.782044 7.417683 9.289817 11.168913 46 H 5.484482 4.851502 4.468801 6.039689 9.508451 47 H 9.750035 8.557652 8.798338 10.735794 13.276499 48 H 7.809865 7.144106 6.524195 8.104404 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473565 7.597252 0.000000 44 H 5.767381 4.166331 9.282270 0.000000 45 H 11.639418 9.143752 2.246336 10.010934 0.000000 46 H 8.494639 8.087871 4.795981 7.560230 4.296988 47 H 13.190847 11.066338 4.697614 11.212156 2.451832 48 H 10.536130 10.232525 6.345081 9.104564 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970577601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3066 372. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000491 -0.000002912 -0.000001821 2 9 0.000000328 -0.000002230 -0.000000737 3 9 -0.000000131 0.000001157 -0.000000204 4 8 -0.000000173 0.000001370 0.000000562 5 7 -0.000000228 -0.000000992 0.000002861 6 7 0.000000203 -0.000000172 -0.000001339 7 7 -0.000000062 0.000000253 0.000003375 8 7 -0.000000169 -0.000001300 0.000004936 9 7 -0.000000212 0.000002483 -0.000000071 10 6 -0.000000085 0.000000079 0.000000043 11 6 0.000000101 -0.000000416 -0.000001570 12 6 0.000000081 -0.000001339 0.000001210 13 6 -0.000000044 0.000000282 0.000000129 14 6 0.000000024 0.000001018 -0.000002636 15 6 0.000000203 -0.000000966 -0.000001515 16 6 0.000000103 -0.000000788 -0.000000478 17 6 -0.000000197 0.000001764 0.000000332 18 6 0.000000166 -0.000001064 -0.000001383 19 6 0.000000159 -0.000000566 -0.000000434 20 6 -0.000000246 0.000002093 0.000000212 21 6 0.000000000 -0.000001753 0.000003542 22 6 0.000000359 -0.000002527 -0.000001709 23 6 -0.000000139 0.000000862 -0.000000036 24 6 0.000000050 -0.000000299 -0.000001133 25 6 -0.000000331 0.000000252 0.000004737 26 6 0.000000239 -0.000001141 -0.000001103 27 6 -0.000000075 0.000001249 -0.000000693 28 6 0.000000191 -0.000000386 -0.000000971 29 6 -0.000000187 0.000001957 -0.000000427 30 6 -0.000000067 0.000001145 -0.000000568 31 6 -0.000000421 0.000001804 -0.000000139 32 1 0.000000262 -0.000001270 -0.000001986 33 1 0.000000106 -0.000001393 0.000001333 34 1 0.000000247 -0.000002357 0.000000793 35 1 -0.000000097 0.000001912 -0.000002253 36 1 -0.000000006 0.000001432 -0.000002684 37 1 0.000000139 0.000000675 -0.000003791 38 1 -0.000000268 0.000001398 0.000001683 39 1 -0.000000366 0.000002682 0.000000595 40 1 0.000000220 -0.000001479 -0.000000773 41 1 -0.000000416 0.000003203 0.000000481 42 1 0.000000214 -0.000002892 0.000003056 43 1 0.000000491 -0.000003467 -0.000001845 44 1 -0.000000431 0.000001016 0.000005612 45 1 0.000000363 -0.000002313 -0.000001483 46 1 -0.000000171 0.000001861 -0.000000619 47 1 0.000000165 -0.000001064 -0.000000977 48 1 -0.000000379 0.000003139 -0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005612 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000158 RMS 0.000000037 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= -4.32D-11 DEPred=-2.86D-12 R= 1.51D+01 Trust test= 1.51D+01 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-2.29994259D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14120 0.85880 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001591 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 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1.92683 0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 -0.00000 0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73050 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0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 -0.00000 0.00000 -0.00000 -3.09561 D49 0.04996 -0.00000 -0.00000 0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 -0.00000 1.12695 D51 -2.01067 -0.00000 -0.00000 0.00000 -0.00000 -2.01067 D52 -0.98606 0.00000 -0.00000 0.00000 -0.00000 -0.98606 D53 2.15951 0.00000 -0.00000 0.00000 -0.00000 2.15951 D54 1.12690 0.00000 -0.00000 0.00000 0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00000 -0.00000 -3.06441 D57 -1.06921 0.00000 -0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 -0.00000 0.00000 -0.00000 3.11140 D59 1.02267 0.00000 -0.00000 0.00000 -0.00000 1.02267 D60 -3.11721 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0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13857 -0.00000 -0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11892 -0.00000 -0.00001 -0.00001 -0.00002 -3.11894 D90 0.02291 -0.00000 -0.00001 -0.00001 -0.00002 0.02290 D91 0.02152 -0.00000 -0.00001 -0.00001 -0.00002 0.02150 D92 -3.11983 -0.00000 -0.00001 -0.00001 -0.00002 -3.11985 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.008735D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701394 2.561188 2 9 0 -3.564266 -1.136296 1.728145 3 9 0 -6.998729 -1.092918 -1.443928 4 8 0 -0.864812 0.296753 -1.249737 5 7 0 -2.135885 2.031925 0.742681 6 7 0 1.551020 -1.019912 0.226955 7 7 0 -1.833856 2.740141 -0.365701 8 7 0 -3.515678 3.729793 0.759762 9 7 0 8.659668 0.910942 -1.678102 10 6 0 -1.554961 -0.206880 -0.135091 11 6 0 -0.884065 -1.560076 0.255041 12 6 0 -1.434252 0.798755 1.032652 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801542 -2.504389 -0.945385 15 6 0 0.479742 -1.381706 0.865173 16 6 0 -3.962326 -0.899069 0.459798 17 6 0 -3.507833 -0.232050 -1.769785 18 6 0 2.650980 -0.965556 1.052777 19 6 0 -5.296980 -1.122467 0.166616 20 6 0 -4.838925 -0.442350 -2.115217 21 6 0 -3.140131 2.632427 1.397435 22 6 0 2.402168 -1.304291 2.359819 23 6 0 -5.712416 -0.884549 -1.134638 24 6 0 3.947835 -0.566670 0.488031 25 6 0 -2.691171 3.746060 -0.312323 26 6 0 5.110760 -0.517882 1.271254 27 6 0 4.033816 -0.223820 -0.869051 28 6 0 6.322873 -0.138919 0.720190 29 6 0 5.241070 0.156661 -1.431936 30 6 0 6.395028 0.201312 -0.638394 31 6 0 7.643425 0.592526 -1.211577 32 1 0 -1.525322 -2.012133 1.017937 33 1 0 -0.377104 1.029833 1.187014 34 1 0 -1.850463 0.392195 1.954315 35 1 0 -0.146618 -2.086717 -1.711487 36 1 0 -1.792531 -2.664959 -1.377580 37 1 0 -0.401295 -3.472335 -0.633006 38 1 0 -1.066617 1.250610 -1.305553 39 1 0 -2.801702 0.105739 -2.519911 40 1 0 -5.984013 -1.469535 0.929093 41 1 0 -5.197465 -0.269594 -3.123643 42 1 0 -3.552807 2.246300 2.319177 43 1 0 3.084785 -1.344067 3.196593 44 1 0 -2.712575 4.514153 -1.073339 45 1 0 5.075952 -0.778996 2.323683 46 1 0 3.135664 -0.260215 -1.475035 47 1 0 7.215946 -0.105059 1.334890 48 1 0 5.296532 0.420063 -2.482850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596236 4.267138 6.292363 0.000000 5 N 5.057332 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332286 8.711797 3.122574 4.813830 7 N 5.913837 4.733421 6.521567 2.773213 1.349556 8 N 7.137528 4.961749 6.344008 4.780266 2.187893 9 N 9.346055 12.853726 15.787834 9.553871 11.120286 10 C 3.849577 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655253 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906504 14 C 3.917920 4.080697 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254163 9.968282 4.388142 5.656424 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647154 21 C 5.939221 3.806907 6.069623 4.199997 1.340827 22 C 1.710502 6.002131 10.143473 5.124977 5.859983 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635052 11.128193 5.189115 6.620362 25 C 7.055339 5.363134 6.576572 4.013982 2.087973 26 C 4.698443 8.709033 12.423470 6.536550 7.700310 27 C 4.972833 8.081391 11.081645 4.940898 6.763969 28 C 6.072931 9.988306 13.529916 7.465470 8.732907 29 C 6.289789 9.444140 12.303425 6.110205 7.916125 30 C 6.761423 10.323625 13.480232 7.286160 8.833741 31 C 8.185746 11.715081 14.740671 8.513461 10.076006 32 H 2.767334 2.329974 6.071567 3.302964 4.099142 33 H 3.258794 3.891393 7.434638 2.590949 2.072422 34 H 3.393684 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941122 6.928973 2.531787 5.190697 36 H 4.786442 3.888623 5.438770 3.106243 5.164700 37 H 3.829626 4.586556 7.060125 3.847236 5.932807 38 H 5.193111 4.597706 6.379751 0.976568 2.439067 39 H 6.457736 4.491118 4.495504 2.324085 3.846818 40 H 6.933463 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442309 42 H 5.844863 3.433862 6.098009 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169397 6.683892 44 H 7.989780 6.364061 7.067368 4.607798 3.129209 45 H 4.428954 8.668084 12.652721 7.015642 7.900090 46 H 4.904740 7.477763 10.168593 4.045340 6.161282 47 H 6.771440 10.836562 14.517393 8.493550 9.611148 48 H 7.113938 9.933201 12.431489 6.284738 8.260930 6 7 8 9 10 6 N 0.000000 7 N 5.093783 0.000000 8 N 6.965272 2.252688 0.000000 9 N 7.608568 10.732306 12.732955 0.000000 10 C 3.230978 2.969157 4.488047 10.390816 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587276 2.425707 3.605244 10.452177 1.545800 13 C 4.669463 3.409325 4.386218 11.829862 1.533406 14 C 3.018709 5.376504 7.009927 10.085428 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519584 4.296008 4.660026 12.929095 2.574573 17 C 5.495425 3.688844 4.700518 12.221412 2.546873 18 C 1.376535 5.988157 7.756277 6.861725 4.435828 19 C 6.849034 5.215010 5.202815 14.224126 3.864199 20 C 6.830135 4.713756 5.236722 13.573300 3.841973 21 C 6.059415 2.196954 1.323584 12.314938 3.594867 22 C 2.313965 6.459859 7.932407 7.769708 4.804973 23 C 7.391195 5.364035 5.450372 14.493997 4.329291 24 C 2.453225 6.715043 8.616116 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.778998 4.116809 26 C 3.743573 7.843597 9.629112 4.830630 6.819558 27 C 2.828297 6.593026 8.676344 4.831228 5.636791 28 C 4.877500 8.717819 10.571924 3.509220 7.924418 29 C 4.213396 7.606957 9.708318 3.509466 6.928203 30 C 5.069973 8.615946 10.612592 2.590977 7.976356 31 C 6.464265 9.754311 11.758154 1.162663 9.295600 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973353 2.730971 4.162088 9.480837 2.159808 34 H 4.067912 3.300848 3.916562 11.132223 2.193589 35 H 2.788836 5.287388 7.161664 9.302566 2.828824 36 H 4.057099 5.499156 6.959190 11.051057 2.764484 37 H 3.250453 6.381108 7.969306 10.119604 3.498866 38 H 3.788915 1.921114 4.050897 9.739342 1.932030 39 H 5.268639 3.537997 4.939614 11.520417 2.709143 40 H 7.581022 6.051584 5.757983 15.063251 4.726869 41 H 7.571759 5.289482 5.822743 13.982253 4.712028 42 H 6.410506 3.226026 2.152651 12.919209 4.004112 43 H 3.358015 7.318724 8.674579 7.741256 5.824136 44 H 7.105975 2.102384 2.149524 11.944738 4.950609 45 H 4.108461 8.207468 9.828078 5.631447 7.095202 46 H 2.446427 5.910066 8.071854 5.650440 4.878551 47 H 5.844301 9.637742 11.410724 3.492092 8.893820 48 H 4.842048 7.791502 9.956098 3.492745 7.269662 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449980 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824578 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431395 22 C 3.910863 4.571903 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174590 6.526042 24 C 4.938462 5.579235 7.045051 5.325976 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680393 8.326422 6.619291 4.728364 27 C 5.218689 5.878937 7.078321 5.346728 4.120640 28 C 7.360436 7.819837 9.434184 7.689401 5.975594 29 C 6.581060 7.144676 8.348177 6.620504 5.505771 30 C 7.542275 8.027886 9.448893 7.694523 6.305336 31 C 8.916431 9.353251 10.749414 8.998844 7.715493 32 H 1.094339 2.812402 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761997 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919246 6.387165 5.615871 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821936 8.582122 6.943250 4.859594 46 H 4.565197 5.319215 6.248905 4.562722 3.713251 47 H 8.300201 8.702537 10.410468 8.673901 6.872184 48 H 7.043918 7.603001 8.609015 6.935612 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826510 4.501793 4.967784 22 C 6.654403 7.289132 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917193 7.797224 1.469654 9.267083 9.165125 25 C 4.877421 4.314684 7.252683 5.542759 5.040441 26 C 9.117273 9.143837 2.509713 10.483645 10.510477 27 C 8.133885 7.595252 2.481095 9.431008 8.962489 28 C 10.316538 10.141570 3.778457 11.674536 11.520301 29 C 9.454931 8.764048 3.760550 10.735084 10.120868 30 C 10.473378 9.976698 4.270777 11.794214 11.348877 31 C 11.819975 11.195627 5.699072 13.126107 12.557730 32 H 2.736680 3.856221 4.305582 3.967576 4.822949 33 H 4.135617 4.487368 3.628896 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988456 36 H 3.346990 3.002521 5.342229 4.128557 3.842475 37 H 4.527346 4.630582 4.294437 5.488990 5.574076 38 H 4.015311 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781616 7.099772 4.361680 5.342919 43 H 7.572968 8.328512 2.219775 8.915372 9.581941 44 H 5.763277 4.862501 7.957091 6.323616 5.493067 45 H 9.229244 9.525596 2.744174 10.600407 10.868391 46 H 7.384658 6.650092 2.668757 8.634117 8.002316 47 H 11.240552 11.164881 4.653918 12.608462 12.543401 48 H 9.804374 8.857232 4.628126 11.028216 10.178723 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039560 8.844992 0.000000 24 C 7.829464 2.537077 9.800743 0.000000 25 C 2.089262 7.654312 5.589871 7.957174 0.000000 26 C 8.832756 3.023224 11.093417 1.402930 9.031005 27 C 8.047398 3.775618 9.772212 1.402359 7.829134 28 C 9.883697 4.406631 12.200186 2.424391 9.869759 29 C 9.185820 4.956929 11.006877 2.425270 8.778255 30 C 10.048591 5.215271 12.166164 2.801318 9.758615 31 C 11.280657 6.619936 13.437490 4.229632 10.842384 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814178 6.125396 4.662885 3.870505 34 H 2.644239 4.596452 5.107483 6.057200 4.134350 35 H 6.395064 4.866625 5.723292 4.890089 6.515650 36 H 6.130175 5.780578 4.312120 6.390238 6.560754 37 H 6.992284 4.638623 5.929273 5.349257 7.579683 38 H 3.676278 5.656408 5.115815 5.627094 3.138941 39 H 4.673787 7.271879 3.372226 7.419980 4.258826 40 H 5.013293 8.508956 2.162165 9.982551 6.291769 41 H 5.752782 9.428329 2.144642 9.837122 5.505498 42 H 1.081205 6.933259 5.137603 8.217392 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460706 44 H 3.135031 8.473574 6.176470 8.521367 1.081467 45 H 8.944258 2.725134 11.329607 2.165027 9.367649 46 H 7.483586 4.041561 8.876608 2.146432 7.166181 47 H 10.711959 5.065678 13.185170 3.407463 10.756179 48 H 9.546122 5.899337 11.167660 3.408631 8.920585 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702558 5.025461 6.817155 6.259808 7.062601 34 H 7.053612 6.555578 8.283029 7.862061 8.645617 35 H 6.244838 4.653612 7.180619 5.842779 7.012826 36 H 7.699461 6.337514 8.754502 7.578656 8.706207 37 H 6.537411 5.502615 7.626089 6.756047 7.725653 38 H 6.922968 5.327184 7.787105 6.403094 7.564541 39 H 8.795959 7.039762 9.685865 8.116185 9.387709 40 H 11.140768 10.253878 12.380373 11.585398 12.589258 41 H 11.208759 9.502727 12.145383 10.583316 11.865248 42 H 9.154029 8.592039 10.284702 9.786200 10.577742 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592865 8.246448 10.320230 9.076166 10.086535 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382920 3.255849 0.000000 34 H 10.009840 2.600637 1.779359 0.000000 35 H 8.253060 3.058782 4.262313 4.741961 0.000000 36 H 9.983788 2.497216 4.715089 4.522287 1.776201 37 H 9.031907 2.474114 4.856189 4.871233 1.774238 38 H 8.735373 4.031689 2.595585 3.460929 3.485532 39 H 10.537996 4.316353 4.524812 4.583188 3.536932 40 H 13.947818 4.492464 6.144168 4.647942 6.436518 41 H 13.011060 5.802910 6.595920 6.117684 5.550422 42 H 11.855665 4.892666 3.584226 2.543385 6.828134 43 H 6.630502 5.142562 4.653868 5.377223 5.923069 44 H 11.074520 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856594 7.034439 6.728147 46 H 4.595268 5.568565 4.592414 6.086669 3.763693 47 H 2.674669 8.952495 7.678819 9.101138 8.210647 48 H 2.674656 8.044177 6.784531 8.412416 6.042087 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162296 4.703720 2.407471 0.000000 40 H 4.931359 6.133360 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394142 7.165906 4.506796 5.344430 4.653013 43 H 6.815866 5.598938 6.651001 8.332532 9.348818 44 H 7.244218 8.325857 3.662486 4.640542 7.107501 45 H 8.026971 6.782058 7.417668 9.289811 11.168910 46 H 5.484469 4.851474 4.468835 6.039702 9.508459 47 H 9.750038 8.557659 8.798331 10.735791 13.276498 48 H 7.809853 7.144082 6.524224 8.104416 11.935771 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473564 7.597251 0.000000 44 H 5.767379 4.166331 9.282265 0.000000 45 H 11.639413 9.143736 2.246335 10.010910 0.000000 46 H 8.494647 8.087911 4.795981 7.560280 4.296988 47 H 13.190844 11.066334 4.697614 11.212146 2.451832 48 H 10.536138 10.232566 6.345081 9.104619 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967983567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 3.28D-15 for 3321 2993. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3314 2956. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000454 -0.000002894 -0.000001929 2 9 0.000000311 -0.000002230 -0.000000707 3 9 -0.000000110 0.000001163 -0.000000183 4 8 -0.000000207 0.000001357 0.000000567 5 7 0.000000033 -0.000000994 0.000002587 6 7 0.000000074 -0.000000174 -0.000001287 7 7 -0.000000282 0.000000290 0.000003522 8 7 -0.000000164 -0.000001066 0.000004794 9 7 -0.000000270 0.000002478 -0.000000037 10 6 0.000000009 0.000000067 0.000000060 11 6 0.000000177 -0.000000394 -0.000001526 12 6 0.000000068 -0.000001279 0.000001224 13 6 -0.000000011 0.000000320 0.000000007 14 6 0.000000032 0.000001006 -0.000002642 15 6 0.000000197 -0.000000980 -0.000001527 16 6 0.000000120 -0.000000815 -0.000000347 17 6 -0.000000271 0.000001764 0.000000270 18 6 0.000000222 -0.000001053 -0.000001348 19 6 0.000000072 -0.000000565 -0.000000463 20 6 -0.000000245 0.000002070 0.000000277 21 6 -0.000000024 -0.000001841 0.000003603 22 6 0.000000399 -0.000002545 -0.000001705 23 6 -0.000000106 0.000000899 -0.000000153 24 6 0.000000095 -0.000000315 -0.000001065 25 6 -0.000000241 0.000000086 0.000004756 26 6 0.000000232 -0.000001139 -0.000001163 27 6 -0.000000115 0.000001247 -0.000000694 28 6 0.000000111 -0.000000420 -0.000000943 29 6 -0.000000178 0.000001979 -0.000000424 30 6 -0.000000076 0.000001136 -0.000000524 31 6 -0.000000282 0.000001844 -0.000000220 32 1 0.000000261 -0.000001278 -0.000001985 33 1 0.000000088 -0.000001406 0.000001334 34 1 0.000000231 -0.000002376 0.000000811 35 1 -0.000000098 0.000001920 -0.000002253 36 1 -0.000000018 0.000001431 -0.000002691 37 1 0.000000139 0.000000674 -0.000003797 38 1 -0.000000265 0.000001386 0.000001686 39 1 -0.000000349 0.000002667 0.000000615 40 1 0.000000218 -0.000001478 -0.000000753 41 1 -0.000000406 0.000003193 0.000000511 42 1 0.000000150 -0.000002916 0.000003178 43 1 0.000000521 -0.000003463 -0.000001845 44 1 -0.000000452 0.000001022 0.000005628 45 1 0.000000349 -0.000002347 -0.000001481 46 1 -0.000000191 0.000001879 -0.000000622 47 1 0.000000178 -0.000001076 -0.000000991 48 1 -0.000000379 0.000003168 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001524 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 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= 0.00D+00 DEPred=-8.01D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-5.89056122D-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: 0.55005 0.44995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.341892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701378 2.561194 2 9 0 -3.564268 -1.136301 1.728143 3 9 0 -6.998725 -1.092925 -1.443938 4 8 0 -0.864811 0.296758 -1.249731 5 7 0 -2.135892 2.031927 0.742684 6 7 0 1.551022 -1.019910 0.226956 7 7 0 -1.833859 2.740145 -0.365695 8 7 0 -3.515690 3.729790 0.759760 9 7 0 8.659672 0.910925 -1.678111 10 6 0 -1.554962 -0.206877 -0.135088 11 6 0 -0.884064 -1.560071 0.255045 12 6 0 -1.434258 0.798758 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801539 -2.504385 -0.945380 15 6 0 0.479743 -1.381700 0.865177 16 6 0 -3.962326 -0.899073 0.459796 17 6 0 -3.507830 -0.232049 -1.769786 18 6 0 2.650982 -0.965551 1.052779 19 6 0 -5.296979 -1.122473 0.166610 20 6 0 -4.838921 -0.442351 -2.115221 21 6 0 -3.140144 2.632424 1.397434 22 6 0 2.402170 -1.304277 2.359823 23 6 0 -5.712413 -0.884554 -1.134644 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691178 3.746061 -0.312320 26 6 0 5.110765 -0.517893 1.271249 27 6 0 4.033815 -0.223812 -0.869050 28 6 0 6.322879 -0.138934 0.720184 29 6 0 5.241069 0.156664 -1.431937 30 6 0 6.395031 0.201304 -0.638399 31 6 0 7.643428 0.592513 -1.211585 32 1 0 -1.525320 -2.012130 1.017942 33 1 0 -0.377110 1.029837 1.187022 34 1 0 -1.850470 0.392196 1.954318 35 1 0 -0.146616 -2.086713 -1.711483 36 1 0 -1.792528 -2.664958 -1.377575 37 1 0 -0.401290 -3.472331 -0.633001 38 1 0 -1.066617 1.250616 -1.305547 39 1 0 -2.801698 0.105744 -2.519909 40 1 0 -5.984013 -1.469545 0.929085 41 1 0 -5.197459 -0.269594 -3.123648 42 1 0 -3.552823 2.246294 2.319173 43 1 0 3.084786 -1.344048 3.196597 44 1 0 -2.712580 4.514155 -1.073335 45 1 0 5.075959 -0.779013 2.323676 46 1 0 3.135661 -0.260199 -1.475032 47 1 0 7.215954 -0.105083 1.334880 48 1 0 5.296530 0.420071 -2.482850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596232 4.267137 6.292364 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813836 7 N 5.913830 4.733424 6.521570 2.773213 1.349556 8 N 7.137524 4.961750 6.344005 4.780264 2.187893 9 N 9.346055 12.853731 15.787832 9.553872 11.120301 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656429 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939218 3.806907 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124973 5.859983 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128193 5.189114 6.620371 25 C 7.055333 5.363137 6.576573 4.013982 2.087973 26 C 4.698443 8.709040 12.423472 6.536552 7.700325 27 C 4.972833 8.081393 11.081642 4.940895 6.763973 28 C 6.072931 9.988313 13.529917 7.465472 8.732923 29 C 6.289789 9.444143 12.303421 6.110204 7.916132 30 C 6.761423 10.323630 13.480230 7.286160 8.833754 31 C 8.185746 11.715086 14.740669 8.513463 10.076020 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928967 2.531788 5.190698 36 H 4.786444 3.888616 5.438765 3.106246 5.164699 37 H 3.829631 4.586552 7.060123 3.847237 5.932807 38 H 5.193105 4.597707 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844862 3.433861 6.098002 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169392 6.683889 44 H 7.989773 6.364064 7.067371 4.607798 3.129209 45 H 4.428954 8.668093 12.652725 7.015644 7.900109 46 H 4.904740 7.477762 10.168588 4.045335 6.161280 47 H 6.771440 10.836570 14.517395 8.493554 9.611167 48 H 7.113938 9.933202 12.431483 6.284736 8.260935 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732319 12.732975 0.000000 10 C 3.230980 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587283 2.425707 3.605244 10.452189 1.545800 13 C 4.669464 3.409327 4.386216 11.829864 1.533406 14 C 3.018706 5.376505 7.009926 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660025 12.929098 2.574573 17 C 5.495424 3.688845 4.700514 12.221411 2.546873 18 C 1.376535 5.988159 7.756283 6.861725 4.435829 19 C 6.849035 5.215013 5.202814 14.224127 3.864198 20 C 6.830134 4.713758 5.236717 13.573298 3.841973 21 C 6.059422 2.196954 1.323584 12.314957 3.594865 22 C 2.313965 6.459855 7.932408 7.769708 4.804972 23 C 7.391195 5.364038 5.450369 14.493996 4.329291 24 C 2.453225 6.715049 8.616127 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779014 4.116809 26 C 3.743573 7.843609 9.629131 4.830630 6.819563 27 C 2.828297 6.593027 8.676349 4.831227 5.636791 28 C 4.877500 8.717832 10.571946 3.509220 7.924423 29 C 4.213396 7.606961 9.708327 3.509466 6.928205 30 C 5.069973 8.615956 10.612608 2.590977 7.976360 31 C 6.464264 9.754323 11.758173 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973362 2.730970 4.162088 9.480852 2.159808 34 H 4.067920 3.300848 3.916562 11.132237 2.193589 35 H 2.788833 5.287389 7.161662 9.302561 2.828823 36 H 4.057097 5.499158 6.959187 11.051052 2.764485 37 H 3.250449 6.381109 7.969304 10.119595 3.498866 38 H 3.788916 1.921114 4.050896 9.739347 1.932030 39 H 5.268638 3.537997 4.939608 11.520414 2.709143 40 H 7.581023 6.051588 5.757983 15.063253 4.726869 41 H 7.571758 5.289483 5.822737 13.982248 4.712028 42 H 6.410515 3.226026 2.152651 12.919231 4.004110 43 H 3.358015 7.318717 8.674578 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944753 4.950609 45 H 4.108460 8.207483 9.828102 5.631447 7.095208 46 H 2.446427 5.910061 8.071851 5.650440 4.878548 47 H 5.844301 9.637759 11.410750 3.492092 8.893826 48 H 4.842048 7.791504 9.956103 3.492745 7.269662 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431397 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579243 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680406 8.326425 6.619286 4.728364 27 C 5.218689 5.878942 7.078320 5.346727 4.120639 28 C 7.360435 7.819851 9.434188 7.689395 5.975594 29 C 6.581060 7.144683 8.348177 6.620501 5.505771 30 C 7.542274 8.027897 9.448895 7.694518 6.305336 31 C 8.916431 9.353263 10.749416 8.998839 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919242 6.387161 5.615874 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821951 8.582126 6.943243 4.859594 46 H 4.565197 5.319215 6.248901 4.562724 3.713251 47 H 8.300200 8.702553 10.410473 8.673894 6.872184 48 H 7.043917 7.603005 8.609013 6.935611 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826518 4.501791 4.967779 22 C 6.654405 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267085 9.165124 25 C 4.877422 4.314682 7.252686 5.542761 5.040441 26 C 9.117277 9.143838 2.509713 10.483648 10.510477 27 C 8.133885 7.595248 2.481094 9.431007 8.962485 28 C 10.316543 10.141570 3.778457 11.674540 11.520301 29 C 9.454931 8.764044 3.760549 10.735083 10.120864 30 C 10.473381 9.976697 4.270777 11.794215 11.348875 31 C 11.819977 11.195626 5.699072 13.126108 12.557727 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548031 3.839393 4.089585 5.566258 4.988452 36 H 3.346984 3.002522 5.342227 4.128551 3.842474 37 H 4.527343 4.630583 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781610 7.099782 4.361674 5.342912 43 H 7.572970 8.328510 2.219775 8.915375 9.581941 44 H 5.763279 4.862501 7.957093 6.323619 5.493068 45 H 9.229251 9.525599 2.744174 10.600412 10.868394 46 H 7.384656 6.650086 2.668757 8.634113 8.002310 47 H 11.240558 11.164883 4.653918 12.608467 12.543403 48 H 9.804372 8.857227 4.628126 11.028214 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829476 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957181 0.000000 26 C 8.832775 3.023224 11.093419 1.402930 9.031020 27 C 8.047405 3.775618 9.772209 1.402359 7.829136 28 C 9.883718 4.406631 12.200188 2.424391 9.869776 29 C 9.185829 4.956929 11.006875 2.425270 8.778261 30 C 10.048607 5.215271 12.166163 2.801318 9.758628 31 C 11.280675 6.619936 13.437489 4.229631 10.842399 32 H 4.931891 4.210329 4.841157 5.685562 6.023751 33 H 3.201080 3.814177 6.125396 4.662896 3.870504 34 H 2.644239 4.596455 5.107483 6.057210 4.134350 35 H 6.395063 4.866625 5.723288 4.890086 6.515651 36 H 6.130171 5.780578 4.312116 6.390235 6.560755 37 H 6.992283 4.638624 5.929271 5.349251 7.579683 38 H 3.676277 5.656402 5.115816 5.627095 3.138940 39 H 4.673782 7.271876 3.372226 7.419978 4.258823 40 H 5.013292 8.508959 2.162165 9.982553 6.291772 41 H 5.752776 9.428328 2.144642 9.837120 5.505497 42 H 1.081205 6.933264 5.137596 8.217406 3.149046 43 H 7.602570 1.080620 9.816389 2.947119 8.460702 44 H 3.135031 8.473570 6.176472 8.521373 1.081467 45 H 8.944282 2.725134 11.329611 2.165027 9.367667 46 H 7.483585 4.041561 8.876603 2.146432 7.166175 47 H 10.711985 5.065678 13.185173 3.407463 10.756200 48 H 9.546128 5.899337 11.167655 3.408630 8.920588 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515956 8.388964 33 H 5.702573 5.025468 6.817171 6.259818 7.062614 34 H 7.053626 6.555584 8.283044 7.862069 8.645629 35 H 6.244833 4.653611 7.180613 5.842777 7.012822 36 H 7.699456 6.337513 8.754497 7.578654 8.706203 37 H 6.537402 5.502613 7.626079 6.756043 7.725645 38 H 6.922973 5.327182 7.787110 6.403094 7.564544 39 H 8.795959 7.039758 9.685865 8.116181 9.387707 40 H 11.140773 10.253878 12.380378 11.585398 12.589260 41 H 11.208758 9.502722 12.145382 10.583310 11.865244 42 H 9.154051 8.592047 10.284725 9.786212 10.577761 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592878 8.246448 10.320245 9.076170 10.086546 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382935 3.255846 0.000000 34 H 10.009853 2.600635 1.779359 0.000000 35 H 8.253056 3.058782 4.262317 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522285 1.776201 37 H 9.031899 2.474114 4.856190 4.871233 1.774238 38 H 8.735377 4.031689 2.595585 3.460929 3.485534 39 H 10.537994 4.316355 4.524811 4.583187 3.536931 40 H 13.947820 4.492464 6.144168 4.647941 6.436513 41 H 13.011056 5.802913 6.595919 6.117683 5.550419 42 H 11.855686 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653864 5.377226 5.923070 44 H 11.074533 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856611 7.034456 6.728141 46 H 4.595268 5.568566 4.592416 6.086671 3.763695 47 H 2.674669 8.952494 7.678837 9.101156 8.210641 48 H 2.674656 8.044177 6.784539 8.412422 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282044 4.762393 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653009 43 H 6.815868 5.598940 6.650994 8.332529 9.348822 44 H 7.244220 8.325857 3.662486 4.640539 7.107505 45 H 8.026965 6.782046 7.417674 9.289812 11.168916 46 H 5.484470 4.851477 4.468828 6.039695 9.508456 47 H 9.750032 8.557647 8.798338 10.735791 13.276504 48 H 7.809852 7.144080 6.524223 8.104410 11.935769 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473564 7.597256 0.000000 44 H 5.767379 4.166331 9.282258 0.000000 45 H 11.639414 9.143763 2.246336 10.010927 0.000000 46 H 8.494640 8.087912 4.795981 7.560273 4.296988 47 H 13.190844 11.066363 4.697614 11.212165 2.451832 48 H 10.536131 10.232574 6.345081 9.104619 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966935963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 582. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3362 2944. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000467 -0.000002883 -0.000002053 2 9 0.000000311 -0.000002233 -0.000000668 3 9 -0.000000102 0.000001167 -0.000000172 4 8 -0.000000218 0.000001358 0.000000554 5 7 0.000000194 -0.000000982 0.000002419 6 7 -0.000000057 -0.000000186 -0.000001276 7 7 -0.000000425 0.000000282 0.000003636 8 7 -0.000000224 -0.000000881 0.000004754 9 7 -0.000000243 0.000002492 -0.000000044 10 6 0.000000063 0.000000017 0.000000130 11 6 0.000000195 -0.000000341 -0.000001510 12 6 0.000000059 -0.000001264 0.000001257 13 6 0.000000003 0.000000350 -0.000000077 14 6 0.000000044 0.000001002 -0.000002635 15 6 0.000000152 -0.000000990 -0.000001525 16 6 0.000000122 -0.000000828 -0.000000311 17 6 -0.000000293 0.000001758 0.000000261 18 6 0.000000280 -0.000001037 -0.000001262 19 6 0.000000010 -0.000000566 -0.000000487 20 6 -0.000000254 0.000002056 0.000000310 21 6 0.000000027 -0.000001923 0.000003621 22 6 0.000000398 -0.000002583 -0.000001668 23 6 -0.000000081 0.000000922 -0.000000205 24 6 0.000000115 -0.000000329 -0.000001037 25 6 -0.000000156 -0.000000034 0.000004733 26 6 0.000000308 -0.000001102 -0.000001182 27 6 -0.000000102 0.000001247 -0.000000784 28 6 0.000000082 -0.000000373 -0.000001091 29 6 -0.000000009 0.000001973 -0.000000335 30 6 0.000000030 0.000001168 -0.000000538 31 6 -0.000000517 0.000001770 -0.000000126 32 1 0.000000262 -0.000001287 -0.000001991 33 1 0.000000050 -0.000001406 0.000001329 34 1 0.000000236 -0.000002379 0.000000809 35 1 -0.000000098 0.000001921 -0.000002257 36 1 -0.000000024 0.000001428 -0.000002697 37 1 0.000000139 0.000000676 -0.000003805 38 1 -0.000000251 0.000001386 0.000001669 39 1 -0.000000350 0.000002651 0.000000621 40 1 0.000000222 -0.000001476 -0.000000742 41 1 -0.000000401 0.000003191 0.000000524 42 1 0.000000112 -0.000002920 0.000003252 43 1 0.000000535 -0.000003464 -0.000001843 44 1 -0.000000474 0.000001039 0.000005630 45 1 0.000000348 -0.000002331 -0.000001451 46 1 -0.000000221 0.000001853 -0.000000624 47 1 0.000000134 -0.000001059 -0.000000991 48 1 -0.000000398 0.000003149 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000043 Search for a local minimum. Step number 158 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 158 DE= 2.09D-11 DEPred=-1.34D-12 R=-1.56D+01 Trust test=-1.56D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.98935347D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.57405 0.42595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.714582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701414 2.561185 2 9 0 -3.564264 -1.136286 1.728151 3 9 0 -6.998734 -1.092909 -1.443916 4 8 0 -0.864812 0.296741 -1.249744 5 7 0 -2.135873 2.031925 0.742671 6 7 0 1.551017 -1.019916 0.226956 7 7 0 -1.833846 2.740134 -0.365715 8 7 0 -3.515658 3.729799 0.759752 9 7 0 8.659657 0.910975 -1.678091 10 6 0 -1.554960 -0.206886 -0.135095 11 6 0 -0.884068 -1.560082 0.255040 12 6 0 -1.434244 0.798753 1.032645 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801547 -2.504398 -0.945384 15 6 0 0.479740 -1.381715 0.865172 16 6 0 -3.962326 -0.899063 0.459803 17 6 0 -3.507835 -0.232057 -1.769784 18 6 0 2.650978 -0.965564 1.052778 19 6 0 -5.296982 -1.122457 0.166624 20 6 0 -4.838929 -0.442352 -2.115212 21 6 0 -3.140114 2.632434 1.397428 22 6 0 2.402168 -1.304308 2.359817 23 6 0 -5.712420 -0.884544 -1.134629 24 6 0 3.947832 -0.566671 0.488034 25 6 0 -2.691156 3.746058 -0.312337 26 6 0 5.110758 -0.517893 1.271253 27 6 0 4.033808 -0.223803 -0.869044 28 6 0 6.322870 -0.138922 0.720192 29 6 0 5.241060 0.156686 -1.431927 30 6 0 6.395020 0.201328 -0.638388 31 6 0 7.643415 0.592551 -1.211569 32 1 0 -1.525326 -2.012136 1.017938 33 1 0 -0.377095 1.029827 1.187003 34 1 0 -1.850454 0.392198 1.954310 35 1 0 -0.146621 -2.086730 -1.711486 36 1 0 -1.792537 -2.664966 -1.377579 37 1 0 -0.401303 -3.472345 -0.633002 38 1 0 -1.066615 1.250599 -1.305563 39 1 0 -2.801705 0.105727 -2.519913 40 1 0 -5.984015 -1.469519 0.929105 41 1 0 -5.197470 -0.269600 -3.123639 42 1 0 -3.552787 2.246313 2.319174 43 1 0 3.084785 -1.344089 3.196591 44 1 0 -2.712560 4.514147 -1.073356 45 1 0 5.075953 -0.779022 2.323679 46 1 0 3.135655 -0.260191 -1.475027 47 1 0 7.215944 -0.105069 1.334889 48 1 0 5.296520 0.420102 -2.482838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057343 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332282 8.711796 3.122572 4.813819 7 N 5.913849 4.733419 6.521565 2.773212 1.349556 8 N 7.137538 4.961749 6.344011 4.780267 2.187893 9 N 9.346055 12.853716 15.787831 9.553862 11.120256 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363478 2.390091 3.835012 12 C 3.655263 2.960589 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917915 4.080701 6.375419 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968282 4.388143 5.656417 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939231 3.806907 6.069627 4.199997 1.340827 22 C 1.710502 6.002128 10.143472 5.124982 5.859986 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635047 11.128192 5.189112 6.620348 25 C 7.055351 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709029 12.423470 6.536551 7.700302 27 C 4.972833 8.081383 11.081643 4.940888 6.763942 28 C 6.072931 9.988300 13.529915 7.465468 8.732893 29 C 6.289789 9.444131 12.303422 6.110195 7.916094 30 C 6.761423 10.323617 13.480230 7.286153 8.833717 31 C 8.185746 11.715072 14.740668 8.513453 10.075978 32 H 2.767333 2.329975 6.071565 3.302964 4.099143 33 H 3.258806 3.891393 7.434639 2.590950 2.072422 34 H 3.393692 2.307500 6.344940 3.353590 2.058698 35 H 4.382835 4.941126 6.928978 2.531785 5.190697 36 H 4.786438 3.888629 5.438774 3.106240 5.164700 37 H 3.829618 4.586560 7.060127 3.847235 5.932807 38 H 5.193120 4.597705 6.379750 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933462 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844871 3.433864 6.098016 4.874753 2.130485 43 H 2.445343 6.812441 11.102916 6.169403 6.683896 44 H 7.989792 6.364058 7.067367 4.607798 3.129209 45 H 4.428954 8.668082 12.652722 7.015647 7.900091 46 H 4.904740 7.477754 10.168590 4.045325 6.161249 47 H 6.771440 10.836556 14.517392 8.493550 9.611137 48 H 7.113938 9.933190 12.431485 6.284723 8.260893 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965261 2.252688 0.000000 9 N 7.608567 10.732277 12.732916 0.000000 10 C 3.230974 2.969156 4.488048 10.390806 0.000000 11 C 2.494436 4.447390 5.929827 10.046184 1.559950 12 C 3.587266 2.425707 3.605244 10.452154 1.545800 13 C 4.669461 3.409324 4.386221 11.829855 1.533406 14 C 3.018713 5.376502 7.009929 10.085436 2.550051 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519582 4.296006 4.660027 12.929087 2.574573 17 C 5.495424 3.688844 4.700523 12.221407 2.546873 18 C 1.376536 5.988152 7.756269 6.861725 4.435826 19 C 6.849032 5.215008 5.202817 14.224120 3.864199 20 C 6.830135 4.713755 5.236727 13.573297 3.841973 21 C 6.059404 2.196954 1.323584 12.314902 3.594868 22 C 2.313965 6.459865 7.932409 7.769708 4.804975 23 C 7.391194 5.364033 5.450376 14.493993 4.329291 24 C 2.453225 6.715031 8.616099 5.392294 5.549635 25 C 6.403232 1.322767 1.352568 11.778962 4.116809 26 C 3.743573 7.843592 9.629101 4.830629 6.819556 27 C 2.828296 6.592999 8.676312 4.831227 5.636781 28 C 4.877500 8.717808 10.571906 3.509219 7.924414 29 C 4.213395 7.606925 9.708281 3.509466 6.928193 30 C 5.069973 8.615923 10.612561 2.590977 7.976348 31 C 6.464264 9.754284 11.758118 1.162663 9.295590 32 H 3.327769 4.959209 6.082591 10.933757 2.142264 33 H 2.973341 2.730972 4.162088 9.480811 2.159808 34 H 4.067902 3.300848 3.916562 11.132201 2.193589 35 H 2.788839 5.287386 7.161665 9.302574 2.828824 36 H 4.057102 5.499153 6.959192 11.051064 2.764484 37 H 3.250460 6.381107 7.969307 10.119620 3.498866 38 H 3.788911 1.921113 4.050898 9.739327 1.932030 39 H 5.268638 3.537997 4.939619 11.520412 2.709143 40 H 7.581020 6.051582 5.757984 15.063245 4.726869 41 H 7.571760 5.289481 5.822749 13.982251 4.712028 42 H 6.410495 3.226026 2.152651 12.919174 4.004114 43 H 3.358015 7.318732 8.674582 7.741256 5.824139 44 H 7.105966 2.102384 2.149524 11.944701 4.950608 45 H 4.108461 8.207473 9.828078 5.631446 7.095204 46 H 2.446426 5.910030 8.071816 5.650440 4.878537 47 H 5.844301 9.637735 11.410709 3.492092 8.893817 48 H 4.842047 7.791462 9.956052 3.492745 7.269648 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449973 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824577 20 C 4.744296 4.800128 2.441083 4.681985 6.168738 21 C 4.896120 2.530898 3.609357 6.111031 5.431393 22 C 3.910863 4.571904 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526042 24 C 4.938462 5.579223 7.045048 5.325981 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169019 6.680386 8.326420 6.619293 4.728364 27 C 5.218689 5.878915 7.078314 5.346737 4.120639 28 C 7.360436 7.819826 9.434181 7.689404 5.975594 29 C 6.581060 7.144653 8.348170 6.620513 5.505771 30 C 7.542275 8.027867 9.448887 7.694530 6.305336 31 C 8.916431 9.353230 10.749408 8.998852 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919251 6.387168 5.615869 43 H 4.944812 5.449409 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979245 45 H 6.356978 6.821936 8.582123 6.943248 4.859594 46 H 4.565196 5.319188 6.248896 4.562734 3.713251 47 H 8.300201 8.702529 10.410466 8.673903 6.872184 48 H 7.043917 7.602972 8.609005 6.935624 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745217 4.286229 6.826501 4.501796 4.967789 22 C 6.654402 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385236 8.645099 1.386525 1.385663 24 C 7.917189 7.797222 1.469654 9.267080 9.165124 25 C 4.877420 4.314685 7.252677 5.542758 5.040443 26 C 9.117270 9.143838 2.509713 10.483642 10.510477 27 C 8.133879 7.595247 2.481095 9.431003 8.962486 28 C 10.316534 10.141569 3.778457 11.674533 11.520301 29 C 9.454924 8.764043 3.760550 10.735078 10.120865 30 C 10.473372 9.976694 4.270777 11.794209 11.348874 31 C 11.819968 11.195623 5.699072 13.126101 12.557727 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135616 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123770 4.787397 4.167559 5.117467 35 H 4.548039 3.839398 4.089588 5.566268 4.988459 36 H 3.346995 3.002520 5.342230 4.128563 3.842476 37 H 4.527349 4.630581 4.294441 5.488993 5.574076 38 H 4.015310 2.893670 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676734 4.781622 7.099762 4.361685 5.342926 43 H 7.572967 8.328514 2.219775 8.915370 9.581942 44 H 5.763275 4.862502 7.957087 6.323614 5.493068 45 H 9.229243 9.525599 2.744174 10.600406 10.868393 46 H 7.384650 6.650085 2.668756 8.634111 8.002312 47 H 11.240549 11.164881 4.653918 12.608459 12.543402 48 H 9.804365 8.857224 4.628125 11.028210 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039564 8.844992 0.000000 24 C 7.829447 2.537077 9.800741 0.000000 25 C 2.089262 7.654316 5.589871 7.957159 0.000000 26 C 8.832744 3.023224 11.093416 1.402930 9.030997 27 C 8.047369 3.775618 9.772209 1.402359 7.829104 28 C 9.883679 4.406632 12.200184 2.424391 9.869744 29 C 9.185786 4.956929 11.006874 2.425270 8.778220 30 C 10.048562 5.215271 12.166161 2.801318 9.758588 31 C 11.280624 6.619936 13.437487 4.229631 10.842352 32 H 4.931895 4.210329 4.841153 5.685563 6.023752 33 H 3.201078 3.814182 6.125396 4.662870 3.870505 34 H 2.644239 4.596451 5.107484 6.057187 4.134350 35 H 6.395065 4.866623 5.723297 4.890093 6.515650 36 H 6.130178 5.780576 4.312124 6.390241 6.560754 37 H 6.992286 4.638620 5.929275 5.349265 7.579683 38 H 3.676279 5.656414 5.115814 5.627089 3.138941 39 H 4.673792 7.271881 3.372226 7.419980 4.258829 40 H 5.013295 8.508953 2.162165 9.982547 6.291768 41 H 5.752788 9.428330 2.144642 9.837122 5.505500 42 H 1.081205 6.933257 5.137609 8.217374 3.149046 43 H 7.602571 1.080620 9.816387 2.947119 8.460713 44 H 3.135031 8.473579 6.176469 8.521354 1.081467 45 H 8.944256 2.725135 11.329608 2.165027 9.367652 46 H 7.483551 4.041561 8.876604 2.146432 7.166143 47 H 10.711945 5.065678 13.185169 3.407462 10.756169 48 H 9.546081 5.899337 11.167655 3.408630 8.920540 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806949 6.137003 8.074142 7.515957 8.388965 33 H 5.702550 5.025434 6.817141 6.259780 7.062578 34 H 7.053603 6.555557 8.283016 7.862039 8.645598 35 H 6.244840 4.653621 7.180621 5.842788 7.012833 36 H 7.699462 6.337521 8.754505 7.578665 8.706213 37 H 6.537415 5.502631 7.626096 6.756065 7.725666 38 H 6.922968 5.327168 7.787100 6.403076 7.564529 39 H 8.795960 7.039758 9.685866 8.116180 9.387706 40 H 11.140765 10.253874 12.380369 11.585393 12.589252 41 H 11.208760 9.502726 12.145384 10.583314 11.865247 42 H 9.154015 8.592010 10.284682 9.786167 10.577713 43 H 2.914463 4.322624 4.250903 5.322126 5.296512 44 H 9.592859 8.246418 10.320216 9.076129 10.086507 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409392 2.159078 48 H 3.873958 2.147879 3.409590 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382896 3.255850 0.000000 34 H 10.009820 2.600639 1.779359 0.000000 35 H 8.253067 3.058782 4.262310 4.741961 0.000000 36 H 9.983795 2.497216 4.715088 4.522288 1.776201 37 H 9.031921 2.474114 4.856188 4.871233 1.774238 38 H 8.735358 4.031689 2.595586 3.460929 3.485531 39 H 10.537993 4.316350 4.524812 4.583189 3.536932 40 H 13.947812 4.492464 6.144167 4.647941 6.436524 41 H 13.011059 5.802908 6.595920 6.117684 5.550425 42 H 11.855632 4.892669 3.584225 2.543385 6.828137 43 H 6.630502 5.142562 4.653873 5.377224 5.923067 44 H 11.074486 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841229 5.856594 7.034437 6.728145 46 H 4.595268 5.568566 4.592381 6.086645 3.763707 47 H 2.674669 8.952495 7.678809 9.101128 8.210648 48 H 2.674656 8.044178 6.784497 8.412390 6.042100 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407471 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762391 2.499009 4.299208 42 H 6.394148 7.165909 4.506797 5.344436 4.653017 43 H 6.815865 5.598934 6.651009 8.332535 9.348816 44 H 7.244216 8.325856 3.662486 4.640544 7.107498 45 H 8.026970 6.782056 7.417674 9.289814 11.168908 46 H 5.484479 4.851495 4.468811 6.039695 9.508454 47 H 9.750040 8.557663 8.798330 10.735792 13.276494 48 H 7.809863 7.144104 6.524199 8.104409 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473566 7.597251 0.000000 44 H 5.767380 4.166331 9.282273 0.000000 45 H 11.639416 9.143731 2.246336 10.010915 0.000000 46 H 8.494644 8.087878 4.795981 7.560242 4.296988 47 H 13.190845 11.066318 4.697614 11.212137 2.451832 48 H 10.536135 10.232526 6.345081 9.104570 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971307178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1876. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3388 483. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002903 -0.000001828 2 9 0.000000306 -0.000002226 -0.000000753 3 9 -0.000000152 0.000001154 -0.000000210 4 8 -0.000000174 0.000001356 0.000000573 5 7 -0.000000237 -0.000001012 0.000002923 6 7 0.000000229 -0.000000170 -0.000001301 7 7 -0.000000077 0.000000243 0.000003400 8 7 -0.000000118 -0.000001328 0.000004931 9 7 -0.000000302 0.000002454 -0.000000029 10 6 -0.000000092 0.000000062 0.000000038 11 6 0.000000103 -0.000000414 -0.000001579 12 6 0.000000088 -0.000001321 0.000001189 13 6 -0.000000085 0.000000282 0.000000101 14 6 0.000000022 0.000001010 -0.000002646 15 6 0.000000229 -0.000000969 -0.000001512 16 6 0.000000127 -0.000000784 -0.000000469 17 6 -0.000000169 0.000001767 0.000000374 18 6 0.000000155 -0.000001056 -0.000001415 19 6 0.000000179 -0.000000562 -0.000000418 20 6 -0.000000253 0.000002090 0.000000205 21 6 0.000000013 -0.000001763 0.000003490 22 6 0.000000393 -0.000002521 -0.000001729 23 6 -0.000000131 0.000000862 -0.000000041 24 6 0.000000068 -0.000000298 -0.000001127 25 6 -0.000000383 0.000000321 0.000004718 26 6 0.000000151 -0.000001158 -0.000001130 27 6 -0.000000117 0.000001234 -0.000000631 28 6 0.000000134 -0.000000454 -0.000000776 29 6 -0.000000366 0.000001948 -0.000000497 30 6 -0.000000180 0.000001111 -0.000000538 31 6 -0.000000018 0.000001932 -0.000000326 32 1 0.000000270 -0.000001273 -0.000001980 33 1 0.000000121 -0.000001393 0.000001338 34 1 0.000000242 -0.000002362 0.000000790 35 1 -0.000000097 0.000001917 -0.000002249 36 1 -0.000000003 0.000001434 -0.000002681 37 1 0.000000142 0.000000672 -0.000003792 38 1 -0.000000269 0.000001398 0.000001687 39 1 -0.000000357 0.000002682 0.000000596 40 1 0.000000217 -0.000001480 -0.000000772 41 1 -0.000000421 0.000003202 0.000000479 42 1 0.000000215 -0.000002881 0.000003042 43 1 0.000000503 -0.000003462 -0.000001849 44 1 -0.000000432 0.000001015 0.000005618 45 1 0.000000361 -0.000002329 -0.000001492 46 1 -0.000000152 0.000001878 -0.000000609 47 1 0.000000219 -0.000001067 -0.000000978 48 1 -0.000000355 0.000003163 -0.000000137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 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 0.000000037 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= -1.73D-11 DEPred=-4.71D-12 R= 3.67D+00 Trust test= 3.67D+00 RLast= 4.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-1.61115343D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231679D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002643 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10536 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00001 -0.00001 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00001 -0.00001 1.10153 D12 -3.12226 -0.00000 0.00000 -0.00001 -0.00001 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00001 -0.00001 2.11189 D14 -2.08497 -0.00000 0.00000 -0.00001 -0.00001 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00001 -0.00001 -0.02559 D16 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00001 1.24451 D32 -2.99043 -0.00000 0.00000 -0.00001 -0.00001 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00001 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 -0.00000 0.00000 -0.00001 -0.00001 1.17262 D37 -2.94206 -0.00000 0.00000 -0.00001 -0.00001 -2.94206 D38 -0.89382 -0.00000 0.00000 -0.00001 -0.00001 -0.89382 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00000 -0.00000 0.04995 D50 1.12695 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15951 0.00000 0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 -0.00000 0.00000 -0.00002 -0.00002 1.91788 D64 -1.25099 -0.00000 0.00000 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0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11894 0.00000 0.00000 0.00001 0.00001 -3.11893 D90 0.02290 0.00000 0.00000 0.00001 0.00001 0.02291 D91 0.02150 0.00000 0.00000 0.00001 0.00001 0.02151 D92 -3.11984 -0.00000 0.00000 0.00001 0.00001 -3.11983 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000026 0.000004 NO Predicted change in Energy=-5.753357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701364 2.561197 2 9 0 -3.564269 -1.136307 1.728140 3 9 0 -6.998721 -1.092932 -1.443946 4 8 0 -0.864810 0.296764 -1.249726 5 7 0 -2.135899 2.031927 0.742688 6 7 0 1.551024 -1.019908 0.226957 7 7 0 -1.833863 2.740148 -0.365688 8 7 0 -3.515701 3.729787 0.759762 9 7 0 8.659676 0.910908 -1.678118 10 6 0 -1.554962 -0.206874 -0.135085 11 6 0 -0.884063 -1.560068 0.255047 12 6 0 -1.434262 0.798759 1.032661 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801537 -2.504381 -0.945378 15 6 0 0.479745 -1.381694 0.865179 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507828 -0.232046 -1.769786 18 6 0 2.650983 -0.965546 1.052780 19 6 0 -5.296978 -1.122479 0.166604 20 6 0 -4.838918 -0.442350 -2.115224 21 6 0 -3.140154 2.632421 1.397435 22 6 0 2.402170 -1.304265 2.359825 23 6 0 -5.712410 -0.884558 -1.134650 24 6 0 3.947840 -0.566668 0.488030 25 6 0 -2.691185 3.746062 -0.312315 26 6 0 5.110768 -0.517895 1.271247 27 6 0 4.033817 -0.223813 -0.869051 28 6 0 6.322882 -0.138941 0.720180 29 6 0 5.241072 0.156659 -1.431940 30 6 0 6.395034 0.201296 -0.638403 31 6 0 7.643432 0.592500 -1.211590 32 1 0 -1.525318 -2.012127 1.017944 33 1 0 -0.377116 1.029841 1.187029 34 1 0 -1.850476 0.392196 1.954321 35 1 0 -0.146614 -2.086708 -1.711481 36 1 0 -1.792526 -2.664956 -1.377572 37 1 0 -0.401286 -3.472326 -0.632999 38 1 0 -1.066617 1.250621 -1.305541 39 1 0 -2.801696 0.105750 -2.519908 40 1 0 -5.984012 -1.469554 0.929078 41 1 0 -5.197455 -0.269592 -3.123651 42 1 0 -3.552837 2.246288 2.319172 43 1 0 3.084787 -1.344033 3.196600 44 1 0 -2.712586 4.514157 -1.073329 45 1 0 5.075962 -0.779015 2.323674 46 1 0 3.135662 -0.260198 -1.475032 47 1 0 7.215959 -0.105092 1.334876 48 1 0 5.296532 0.420065 -2.482854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596227 4.267137 6.292364 0.000000 5 N 5.057321 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332291 8.711796 3.122574 4.813842 7 N 5.913823 4.733426 6.521572 2.773214 1.349556 8 N 7.137518 4.961752 6.344003 4.780263 2.187893 9 N 9.346055 12.853736 15.787832 9.553875 11.120316 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087569 6.363477 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917925 4.080689 6.375410 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302256 16 C 5.222216 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649697 18 C 2.535368 6.254170 9.968283 4.388139 5.656434 19 C 6.530143 2.332566 2.343219 4.864602 4.502730 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939213 3.806908 6.069616 4.199994 1.340827 22 C 1.710502 6.002136 10.143476 5.124970 5.859982 23 C 7.489818 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635060 11.128193 5.189114 6.620379 25 C 7.055326 5.363139 6.576574 4.013981 2.087973 26 C 4.698442 8.709045 12.423473 6.536552 7.700335 27 C 4.972833 8.081396 11.081641 4.940897 6.763982 28 C 6.072931 9.988318 13.529917 7.465473 8.732935 29 C 6.289789 9.444146 12.303420 6.110207 7.916144 30 C 6.761423 10.323635 13.480230 7.286163 8.833767 31 C 8.185746 11.715091 14.740669 8.513466 10.076034 32 H 2.767336 2.329970 6.071570 3.302965 4.099140 33 H 3.258778 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344939 3.353590 2.058698 35 H 4.382844 4.941115 6.928964 2.531789 5.190699 36 H 4.786446 3.888611 5.438762 3.106249 5.164699 37 H 3.829635 4.586549 7.060121 3.847238 5.932807 38 H 5.193099 4.597707 6.379754 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324086 3.846814 40 H 6.933468 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442306 42 H 5.844859 3.433861 6.097997 4.874748 2.130485 43 H 2.445343 6.812449 11.102921 6.169388 6.683887 44 H 7.989766 6.364066 7.067373 4.607798 3.129209 45 H 4.428953 8.668097 12.652726 7.015644 7.900117 46 H 4.904741 7.477764 10.168586 4.045336 6.161288 47 H 6.771440 10.836576 14.517396 8.493555 9.611180 48 H 7.113938 9.933205 12.431482 6.284739 8.260947 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965284 2.252688 0.000000 9 N 7.608568 10.732332 12.732995 0.000000 10 C 3.230983 2.969158 4.488045 10.390824 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587289 2.425706 3.605244 10.452201 1.545800 13 C 4.669465 3.409329 4.386215 11.829867 1.533406 14 C 3.018704 5.376507 7.009925 10.085418 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519587 4.296013 4.660025 12.929101 2.574573 17 C 5.495424 3.688846 4.700510 12.221412 2.546873 18 C 1.376535 5.988160 7.756288 6.861725 4.435830 19 C 6.849036 5.215016 5.202813 14.224129 3.864198 20 C 6.830134 4.713759 5.236714 13.573297 3.841973 21 C 6.059429 2.196954 1.323584 12.314976 3.594864 22 C 2.313965 6.459851 7.932407 7.769708 4.804971 23 C 7.391195 5.364040 5.450367 14.493996 4.329291 24 C 2.453225 6.715054 8.616137 5.392294 5.549644 25 C 6.403251 1.322767 1.352569 11.779031 4.116809 26 C 3.743573 7.843616 9.629143 4.830630 6.819565 27 C 2.828297 6.593035 8.676359 4.831227 5.636794 28 C 4.877500 8.717841 10.571961 3.509220 7.924426 29 C 4.213396 7.606971 9.708341 3.509466 6.928208 30 C 5.069973 8.615967 10.612624 2.590977 7.976363 31 C 6.464264 9.754335 11.758191 1.162663 9.295607 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973370 2.730969 4.162089 9.480866 2.159808 34 H 4.067926 3.300848 3.916562 11.132249 2.193589 35 H 2.788831 5.287391 7.161662 9.302557 2.828823 36 H 4.057095 5.499160 6.959185 11.051048 2.764485 37 H 3.250445 6.381110 7.969303 10.119587 3.498866 38 H 3.788917 1.921114 4.050895 9.739353 1.932030 39 H 5.268637 3.537996 4.939604 11.520414 2.709143 40 H 7.581024 6.051591 5.757983 15.063256 4.726869 41 H 7.571757 5.289484 5.822733 13.982247 4.712028 42 H 6.410522 3.226026 2.152651 12.919251 4.004109 43 H 3.358015 7.318712 8.674576 7.741255 5.824133 44 H 7.105982 2.102384 2.149524 11.944769 4.950609 45 H 4.108460 8.207488 9.828113 5.631447 7.095210 46 H 2.446427 5.910067 8.071860 5.650440 4.878551 47 H 5.844301 9.637768 11.410766 3.492092 8.893829 48 H 4.842048 7.791515 9.956117 3.492745 7.269666 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813410 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449990 5.905588 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832716 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431398 22 C 3.910863 4.571903 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938461 5.579251 7.045054 5.325971 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680414 8.326427 6.619283 4.728363 27 C 5.218689 5.878950 7.078321 5.346724 4.120640 28 C 7.360435 7.819861 9.434190 7.689392 5.975594 29 C 6.581060 7.144693 8.348178 6.620498 5.505771 30 C 7.542274 8.027908 9.448897 7.694515 6.305336 31 C 8.916431 9.353274 10.749419 8.998835 7.715493 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124555 35 H 2.165274 4.185006 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781537 3.745976 39 H 3.762000 3.869223 2.130359 3.645897 4.943597 40 H 5.145094 5.084899 3.426300 5.607361 6.464670 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919238 6.387159 5.615876 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481072 4.457969 5.010572 7.275188 6.979244 45 H 6.356977 6.821958 8.582128 6.943240 4.859593 46 H 4.565197 5.319222 6.248902 4.562721 3.713252 47 H 8.300200 8.702563 10.410475 8.673890 6.872183 48 H 7.043917 7.603015 8.609014 6.935608 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286216 6.826524 4.501790 4.967775 22 C 6.654406 7.289130 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797223 1.469654 9.267086 9.165123 25 C 4.877424 4.314681 7.252689 5.542762 5.040440 26 C 9.117280 9.143839 2.509713 10.483651 10.510478 27 C 8.133887 7.595248 2.481094 9.431008 8.962484 28 C 10.316546 10.141571 3.778457 11.674543 11.520302 29 C 9.454933 8.764044 3.760549 10.735084 10.120863 30 C 10.473384 9.976697 4.270777 11.794217 11.348874 31 C 11.819981 11.195626 5.699072 13.126110 12.557727 32 H 2.736681 3.856225 4.305582 3.967577 4.822954 33 H 4.135617 4.487368 3.628908 5.466149 5.742812 34 H 2.891524 4.123768 4.787419 4.167559 5.117465 35 H 4.548028 3.839391 4.089584 5.566254 4.988449 36 H 3.346980 3.002522 5.342226 4.128547 3.842474 37 H 4.527341 4.630583 4.294432 5.488984 5.574076 38 H 4.015312 2.893672 4.928856 5.069001 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781605 7.099789 4.361671 5.342906 43 H 7.572972 8.328509 2.219775 8.915376 9.581941 44 H 5.763281 4.862500 7.957095 6.323621 5.493068 45 H 9.229254 9.525599 2.744173 10.600415 10.868394 46 H 7.384656 6.650085 2.668757 8.634113 8.002309 47 H 11.240562 11.164884 4.653918 12.608470 12.543403 48 H 9.804374 8.857226 4.628125 11.028214 10.178715 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039553 8.844994 0.000000 24 C 7.829486 2.537077 9.800743 0.000000 25 C 2.089262 7.654306 5.589873 7.957188 0.000000 26 C 8.832788 3.023224 11.093420 1.402930 9.031028 27 C 8.047416 3.775618 9.772209 1.402359 7.829145 28 C 9.883733 4.406631 12.200189 2.424391 9.869787 29 C 9.185843 4.956929 11.006874 2.425270 8.778273 30 C 10.048623 5.215270 12.166164 2.801318 9.758641 31 C 11.280692 6.619936 13.437490 4.229631 10.842414 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814176 6.125396 4.662905 3.870504 34 H 2.644239 4.596457 5.107482 6.057218 4.134350 35 H 6.395062 4.866626 5.723284 4.890084 6.515651 36 H 6.130169 5.780579 4.312113 6.390233 6.560755 37 H 6.992281 4.638626 5.929270 5.349247 7.579684 38 H 3.676276 5.656398 5.115817 5.627096 3.138940 39 H 4.673778 7.271875 3.372226 7.419977 4.258821 40 H 5.013291 8.508961 2.162165 9.982555 6.291774 41 H 5.752772 9.428328 2.144642 9.837119 5.505495 42 H 1.081205 6.933267 5.137591 8.217418 3.149046 43 H 7.602570 1.080620 9.816390 2.947119 8.460697 44 H 3.135031 8.473566 6.176474 8.521379 1.081467 45 H 8.944293 2.725134 11.329612 2.165027 9.367675 46 H 7.483594 4.041561 8.876602 2.146432 7.166183 47 H 10.712001 5.065678 13.185175 3.407463 10.756213 48 H 9.546142 5.899337 11.167654 3.408630 8.920600 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702583 5.025479 6.817182 6.259830 7.062627 34 H 7.053636 6.555593 8.283055 7.862079 8.645640 35 H 6.244831 4.653608 7.180610 5.842773 7.012818 36 H 7.699453 6.337510 8.754494 7.578651 8.706199 37 H 6.537396 5.502607 7.626073 6.756037 7.725638 38 H 6.922975 5.327186 7.787113 6.403098 7.564548 39 H 8.795958 7.039757 9.685865 8.116180 9.387706 40 H 11.140776 10.253879 12.380381 11.585400 12.589262 41 H 11.208758 9.502720 12.145381 10.583308 11.865243 42 H 9.154065 8.592059 10.284742 9.786226 10.577777 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592886 8.246456 10.320256 9.076181 10.086559 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382949 3.255845 0.000000 34 H 10.009865 2.600634 1.779359 0.000000 35 H 8.253052 3.058782 4.262319 4.741963 0.000000 36 H 9.983780 2.497216 4.715091 4.522283 1.776201 37 H 9.031891 2.474115 4.856191 4.871232 1.774238 38 H 8.735382 4.031689 2.595584 3.460929 3.485535 39 H 10.537994 4.316357 4.524811 4.583186 3.536931 40 H 13.947823 4.492464 6.144168 4.647941 6.436508 41 H 13.011055 5.802916 6.595919 6.117682 5.550416 42 H 11.855704 4.892660 3.584229 2.543385 6.828131 43 H 6.630501 5.142563 4.653861 5.377226 5.923072 44 H 11.074548 6.955244 4.764881 5.186565 7.110757 45 H 4.579416 6.841227 5.856619 7.034465 6.728138 46 H 4.595268 5.568566 4.592426 6.086678 3.763693 47 H 2.674670 8.952494 7.678848 9.101167 8.210637 48 H 2.674656 8.044177 6.784552 8.412432 6.042083 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816763 0.000000 39 H 3.162303 4.703724 2.407471 0.000000 40 H 4.931346 6.133352 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394132 7.165901 4.506793 5.344419 4.653006 43 H 6.815869 5.598943 6.650989 8.332527 9.348825 44 H 7.244221 8.325858 3.662486 4.640538 7.107508 45 H 8.026962 6.782041 7.417675 9.289811 11.168920 46 H 5.484468 4.851473 4.468831 6.039694 9.508457 47 H 9.750029 8.557640 8.798342 10.735791 13.276508 48 H 7.809848 7.144074 6.524228 8.104410 11.935770 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473563 7.597258 0.000000 44 H 5.767378 4.166331 9.282252 0.000000 45 H 11.639414 9.143776 2.246336 10.010933 0.000000 46 H 8.494638 8.087921 4.795981 7.560280 4.296988 47 H 13.190843 11.066381 4.697614 11.212177 2.451832 48 H 10.536128 10.232588 6.345081 9.104632 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965480111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3492. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3383 466. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3492. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2489 985. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002892 -0.000002052 2 9 0.000000305 -0.000002231 -0.000000649 3 9 -0.000000095 0.000001170 -0.000000168 4 8 -0.000000213 0.000001330 0.000000546 5 7 0.000000150 -0.000000974 0.000002502 6 7 -0.000000024 -0.000000175 -0.000001199 7 7 -0.000000403 0.000000321 0.000003519 8 7 -0.000000183 -0.000000923 0.000004789 9 7 -0.000000364 0.000002465 0.000000012 10 6 0.000000096 -0.000000028 0.000000124 11 6 0.000000154 -0.000000314 -0.000001536 12 6 0.000000080 -0.000001292 0.000001249 13 6 0.000000025 0.000000375 -0.000000098 14 6 0.000000051 0.000001002 -0.000002633 15 6 0.000000194 -0.000000977 -0.000001564 16 6 0.000000094 -0.000000845 -0.000000263 17 6 -0.000000302 0.000001757 0.000000241 18 6 0.000000250 -0.000001024 -0.000001311 19 6 -0.000000009 -0.000000558 -0.000000510 20 6 -0.000000282 0.000002043 0.000000325 21 6 -0.000000009 -0.000001876 0.000003607 22 6 0.000000427 -0.000002593 -0.000001697 23 6 -0.000000049 0.000000936 -0.000000222 24 6 0.000000137 -0.000000338 -0.000001016 25 6 -0.000000169 -0.000000044 0.000004747 26 6 0.000000185 -0.000001119 -0.000001243 27 6 -0.000000119 0.000001225 -0.000000711 28 6 0.000000036 -0.000000445 -0.000000857 29 6 -0.000000207 0.000001963 -0.000000430 30 6 -0.000000153 0.000001126 -0.000000484 31 6 -0.000000029 0.000001915 -0.000000346 32 1 0.000000255 -0.000001300 -0.000001975 33 1 0.000000055 -0.000001401 0.000001326 34 1 0.000000225 -0.000002390 0.000000833 35 1 -0.000000097 0.000001927 -0.000002255 36 1 -0.000000027 0.000001429 -0.000002698 37 1 0.000000141 0.000000678 -0.000003804 38 1 -0.000000256 0.000001406 0.000001663 39 1 -0.000000342 0.000002644 0.000000617 40 1 0.000000225 -0.000001472 -0.000000740 41 1 -0.000000392 0.000003188 0.000000535 42 1 0.000000113 -0.000002914 0.000003256 43 1 0.000000529 -0.000003465 -0.000001839 44 1 -0.000000472 0.000001032 0.000005630 45 1 0.000000388 -0.000002337 -0.000001458 46 1 -0.000000206 0.000001868 -0.000000613 47 1 0.000000191 -0.000001056 -0.000001005 48 1 -0.000000357 0.000003184 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001525 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 0.000000043 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 7.73D-12 DEPred=-5.75D-12 R=-1.34D+00 Trust test=-1.34D+00 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-3.46282045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231680D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 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3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000465 0.000006 NO RMS Displacement 0.000079 0.000004 NO Predicted change in Energy=-2.243349D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701460 2.561184 2 9 0 -3.564261 -1.136247 1.728170 3 9 0 -6.998747 -1.092893 -1.443879 4 8 0 -0.864811 0.296702 -1.249766 5 7 0 -2.135842 2.031927 0.742634 6 7 0 1.551010 -1.019924 0.226964 7 7 0 -1.833820 2.740116 -0.365767 8 7 0 -3.515608 3.729817 0.759704 9 7 0 8.659625 0.911069 -1.678065 10 6 0 -1.554956 -0.206902 -0.135105 11 6 0 -0.884074 -1.560099 0.255046 12 6 0 -1.434222 0.798752 1.032620 13 6 0 -3.029957 -0.450580 -0.476173 14 6 0 -0.801559 -2.504428 -0.945368 15 6 0 0.479734 -1.381736 0.865177 16 6 0 -3.962327 -0.899043 0.459820 17 6 0 -3.507840 -0.232084 -1.769783 18 6 0 2.650972 -0.965584 1.052784 19 6 0 -5.296986 -1.122428 0.166652 20 6 0 -4.838938 -0.442373 -2.115200 21 6 0 -3.140069 2.632457 1.397392 22 6 0 2.402166 -1.304349 2.359819 23 6 0 -5.712428 -0.884536 -1.134604 24 6 0 3.947822 -0.566674 0.488043 25 6 0 -2.691119 3.746049 -0.312395 26 6 0 5.110766 -0.517979 1.271241 27 6 0 4.033775 -0.223702 -0.869011 28 6 0 6.322872 -0.138983 0.720184 29 6 0 5.241021 0.156812 -1.431889 30 6 0 6.394999 0.201374 -0.638370 31 6 0 7.643388 0.592623 -1.211546 32 1 0 -1.525336 -2.012141 1.017948 33 1 0 -0.377070 1.029818 1.186967 34 1 0 -1.850429 0.392214 1.954294 35 1 0 -0.146628 -2.086772 -1.711474 36 1 0 -1.792549 -2.664993 -1.377563 37 1 0 -0.401323 -3.472375 -0.632976 38 1 0 -1.066607 1.250560 -1.305599 39 1 0 -2.801709 0.105677 -2.519921 40 1 0 -5.984019 -1.469469 0.929143 41 1 0 -5.197483 -0.269636 -3.123628 42 1 0 -3.552736 2.246356 2.319149 43 1 0 3.084785 -1.344135 3.196591 44 1 0 -2.712523 4.514127 -1.073426 45 1 0 5.075979 -0.779196 2.323645 46 1 0 3.135608 -0.260028 -1.474976 47 1 0 7.215960 -0.105196 1.334865 48 1 0 5.296463 0.420311 -2.482780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744353 4.675411 0.000000 4 O 4.596263 4.267139 6.292362 0.000000 5 N 5.057372 3.612338 6.180063 2.931925 0.000000 6 N 2.560016 5.332274 8.711795 3.122567 4.813791 7 N 5.913882 4.733411 6.521560 2.773212 1.349556 8 N 7.137568 4.961740 6.344018 4.780269 2.187893 9 N 9.346056 12.853689 15.787822 9.553835 11.120172 10 C 3.849597 2.893576 5.668574 1.404417 2.473906 11 C 2.830285 3.087580 6.363478 2.390091 3.835012 12 C 3.655290 2.960587 6.377719 2.405321 1.448130 13 C 5.008300 2.369546 4.135253 2.417588 2.906505 14 C 3.917902 4.080717 6.375428 2.818330 5.020775 15 C 1.747011 4.142333 7.832168 3.016279 4.302250 16 C 5.222217 1.350345 3.589080 3.734581 3.465056 17 C 6.249071 3.613359 3.610212 2.745111 3.649707 18 C 2.535367 6.254150 9.968280 4.388147 5.656400 19 C 6.530138 2.332566 2.343219 4.864601 4.502726 20 C 7.395750 4.108254 2.353428 4.133871 4.647160 21 C 5.939257 3.806900 6.069634 4.200000 1.340827 22 C 1.710503 6.002124 10.143470 5.124998 5.859995 23 C 7.489814 3.587959 1.339283 4.990789 4.982142 24 C 3.975889 7.635032 11.128189 5.189107 6.620310 25 C 7.055383 5.363124 6.576570 4.013984 2.087974 26 C 4.698444 8.709026 12.423474 6.536567 7.700310 27 C 4.972831 8.081351 11.081629 4.940844 6.763833 28 C 6.072932 9.988291 13.529916 7.465474 8.732880 29 C 6.289788 9.444097 12.303407 6.110150 7.915979 30 C 6.761423 10.323594 13.480223 7.286133 8.833649 31 C 8.185746 11.715047 14.740660 8.513430 10.075900 32 H 2.767330 2.329983 6.071560 3.302964 4.099146 33 H 3.258843 3.891392 7.434639 2.590949 2.072423 34 H 3.393713 2.307497 6.344943 3.353590 2.058698 35 H 4.382823 4.941140 6.928992 2.531780 5.190694 36 H 4.786427 3.888651 5.438786 3.106230 5.164702 37 H 3.829595 4.586577 7.060135 3.847231 5.932807 38 H 5.193147 4.597703 6.379747 0.976568 2.439068 39 H 6.457746 4.491118 4.495504 2.324083 3.846828 40 H 6.933459 2.569963 2.608202 5.837233 5.206056 41 H 8.351481 5.192145 2.596894 4.754381 5.442317 42 H 5.844893 3.433859 6.098028 4.874756 2.130486 43 H 2.445344 6.812436 11.102914 6.169420 6.683910 44 H 7.989826 6.364049 7.067363 4.607799 3.129209 45 H 4.428956 8.668092 12.652733 7.015683 7.900151 46 H 4.904736 7.477710 10.168568 4.045246 6.161091 47 H 6.771442 10.836555 14.517398 8.493568 9.611152 48 H 7.113937 9.933147 12.431463 6.284656 8.260736 6 7 8 9 10 6 N 0.000000 7 N 5.093751 0.000000 8 N 6.965233 2.252688 0.000000 9 N 7.608566 10.732191 12.732806 0.000000 10 C 3.230963 2.969155 4.488050 10.390777 0.000000 11 C 2.494436 4.447389 5.929828 10.046182 1.559949 12 C 3.587238 2.425707 3.605244 10.452090 1.545800 13 C 4.669455 3.409321 4.386224 11.829833 1.533406 14 C 3.018724 5.376499 7.009932 10.085458 2.550051 15 C 1.298405 4.884406 6.488594 8.867674 2.553579 16 C 5.519576 4.296000 4.660025 12.929065 2.574574 17 C 5.495421 3.688845 4.700534 12.221392 2.546873 18 C 1.376535 5.988143 7.756249 6.861725 4.435821 19 C 6.849028 5.215001 5.202816 14.224102 3.864199 20 C 6.830133 4.713755 5.236739 13.573286 3.841973 21 C 6.059374 2.196954 1.323584 12.314803 3.594870 22 C 2.313965 6.459883 7.932417 7.769709 4.804981 23 C 7.391192 5.364029 5.450382 14.493980 4.329291 24 C 2.453224 6.715000 8.616056 5.392294 5.549623 25 C 6.403207 1.322767 1.352568 11.778860 4.116810 26 C 3.743572 7.843612 9.629110 4.830630 6.819562 27 C 2.828295 6.592886 8.676186 4.831228 5.636738 28 C 4.877499 8.717804 10.571890 3.509220 7.924412 29 C 4.213394 7.606803 9.708141 3.509467 6.928149 30 C 5.069971 8.615857 10.612476 2.590977 7.976324 31 C 6.464263 9.754206 11.758019 1.162663 9.295564 32 H 3.327770 4.959211 6.082594 10.933758 2.142264 33 H 2.973305 2.730974 4.162087 9.480736 2.159807 34 H 4.067873 3.300848 3.916562 11.132137 2.193588 35 H 2.788849 5.287380 7.161665 9.302595 2.828823 36 H 4.057110 5.499149 6.959198 11.051084 2.764483 37 H 3.250479 6.381104 7.969310 10.119662 3.498866 38 H 3.788900 1.921113 4.050900 9.739280 1.932029 39 H 5.268635 3.538002 4.939634 11.520398 2.709142 40 H 7.581016 6.051574 5.757980 15.063227 4.726870 41 H 7.571760 5.289483 5.822765 13.982244 4.712028 42 H 6.410464 3.226026 2.152651 12.919074 4.004118 43 H 3.358015 7.318754 8.674595 7.741257 5.824147 44 H 7.105945 2.102384 2.149524 11.944595 4.950609 45 H 4.108459 8.207546 9.828148 5.631447 7.095229 46 H 2.446425 5.909858 8.071637 5.650441 4.878470 47 H 5.844300 9.637762 11.410727 3.492092 8.893825 48 H 4.842046 7.791288 9.955859 3.492745 7.269589 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901756 3.066626 0.000000 15 C 1.504675 2.906165 3.870944 2.486006 0.000000 16 C 3.155086 3.098697 1.395176 3.813433 4.486559 17 C 3.570392 3.635378 1.396259 3.628659 4.915838 18 C 3.672381 4.449956 5.905581 4.275584 2.218705 19 C 4.435444 4.400202 2.450311 4.832740 5.824575 20 C 4.744293 4.800130 2.441083 4.681987 6.168738 21 C 4.896120 2.530898 3.609362 6.111035 5.431388 22 C 3.910863 4.571911 6.187061 4.756922 2.436326 23 C 5.069567 5.082653 2.795979 5.174601 6.526041 24 C 4.938461 5.579189 7.045040 5.325991 3.582483 25 C 5.634058 3.474969 4.213471 6.560454 6.142896 26 C 6.169017 6.680389 8.326426 6.619284 4.728363 27 C 5.218687 5.878827 7.078284 5.346774 4.120637 28 C 7.360434 7.819813 9.434181 7.689402 5.975593 29 C 6.581058 7.144563 8.348138 6.620550 5.505769 30 C 7.542273 8.027813 9.448870 7.694547 6.305335 31 C 8.916430 9.353170 10.749388 8.998873 7.715492 32 H 1.094339 2.812408 2.633392 2.149607 2.107381 33 H 2.798786 1.093063 3.463441 4.149451 2.579391 34 H 2.762754 1.089947 2.829975 4.230686 3.124538 35 H 2.165274 4.184997 3.537892 1.091003 2.743818 36 H 2.170606 4.234963 2.692082 1.092994 3.440917 37 H 2.162968 4.699322 4.008185 1.093023 2.718731 38 H 3.220052 2.409676 2.727007 3.781528 3.745988 39 H 3.761991 3.869228 2.130358 3.645884 4.943598 40 H 5.145100 5.084897 3.426300 5.607390 6.464665 41 H 5.629052 5.707712 3.426358 5.391035 7.026957 42 H 5.086391 2.870333 3.919258 6.387174 5.615862 43 H 4.944812 5.449419 7.188720 5.797049 3.496168 44 H 6.481071 4.457969 5.010568 7.275184 6.979247 45 H 6.356976 6.821979 8.582142 6.943222 4.859594 46 H 4.565195 5.319060 6.248848 4.562795 3.713248 47 H 8.300199 8.702536 10.410474 8.673891 6.872183 48 H 7.043916 7.602854 8.608960 6.935676 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640162 6.814387 0.000000 19 C 1.384617 2.782721 7.998742 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745217 4.286240 6.826479 4.501797 4.967800 22 C 6.654400 7.289138 1.372955 8.007498 8.555839 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917179 7.797219 1.469653 9.267072 9.165122 25 C 4.877415 4.314691 7.252664 5.542752 5.040448 26 C 9.117271 9.143847 2.509713 10.483643 10.510485 27 C 8.133850 7.595223 2.481094 9.430981 8.962468 28 C 10.316530 10.141573 3.778457 11.674530 11.520305 29 C 9.454894 8.764017 3.760549 10.735054 10.120845 30 C 10.473354 9.976683 4.270777 11.794195 11.348867 31 C 11.819947 11.195609 5.699072 13.126085 12.557717 32 H 2.736680 3.856211 4.305583 3.967573 4.822939 33 H 4.135616 4.487370 3.628867 5.466149 5.742815 34 H 2.891524 4.123773 4.787374 4.167560 5.117470 35 H 4.548052 3.839403 4.089590 5.566283 4.988468 36 H 3.347013 3.002516 5.342233 4.128582 3.842477 37 H 4.527360 4.630579 4.294449 5.489005 5.574076 38 H 4.015307 2.893669 4.928860 5.068994 4.213307 39 H 3.351918 1.084164 6.606327 3.866824 2.148129 40 H 2.152414 3.866107 8.650564 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676738 4.781636 7.099735 4.361692 5.342942 43 H 7.572965 8.328519 2.219775 8.915367 9.581945 44 H 5.763269 4.862506 7.957078 6.323607 5.493071 45 H 9.229257 9.525620 2.744174 10.600417 10.868412 46 H 7.384609 6.650044 2.668755 8.634079 8.002281 47 H 11.240552 11.164893 4.653918 12.608462 12.543413 48 H 9.804325 8.857186 4.628125 11.028177 10.178688 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039571 8.844991 0.000000 24 C 7.829403 2.537078 9.800737 0.000000 25 C 2.089262 7.654332 5.589871 7.957123 0.000000 26 C 8.832748 3.023226 11.093421 1.402929 9.031016 27 C 8.047252 3.775617 9.772191 1.402359 7.828981 28 C 9.883660 4.406633 12.200185 2.424391 9.869737 29 C 9.185659 4.956928 11.006854 2.425270 8.778083 30 C 10.048483 5.215271 12.166151 2.801318 9.758510 31 C 11.280533 6.619937 13.437475 4.229632 10.842260 32 H 4.931900 4.210328 4.841148 5.685563 6.023754 33 H 3.201077 3.814193 6.125397 4.662828 3.870506 34 H 2.644239 4.596449 5.107486 6.057151 4.134350 35 H 6.395066 4.866617 5.723310 4.890102 6.515648 36 H 6.130185 5.780572 4.312135 6.390249 6.560753 37 H 6.992289 4.638611 5.929282 5.349284 7.579683 38 H 3.676281 5.656433 5.115811 5.627076 3.138942 39 H 4.673805 7.271888 3.372226 7.419978 4.258840 40 H 5.013293 8.508948 2.162165 9.982538 6.291759 41 H 5.752801 9.428334 2.144642 9.837123 5.505508 42 H 1.081205 6.933255 5.137622 8.217327 3.149046 43 H 7.602579 1.080620 9.816386 2.947119 8.460734 44 H 3.135031 8.473599 6.176466 8.521321 1.081467 45 H 8.944315 2.725137 11.329621 2.165027 9.367730 46 H 7.483387 4.041559 8.876576 2.146431 7.165961 47 H 10.711955 5.065680 13.185176 3.407462 10.756197 48 H 9.545910 5.899337 11.167627 3.408630 8.920346 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137006 8.074141 7.515960 8.388966 33 H 5.702553 5.025327 6.817125 6.259672 7.062513 34 H 7.053598 6.555476 8.282997 7.861954 8.645543 35 H 6.244830 4.653659 7.180618 5.842825 7.012849 36 H 7.699454 6.337553 8.754503 7.578697 8.706228 37 H 6.537402 5.502697 7.626096 6.756131 7.725701 38 H 6.922989 5.327097 7.787106 6.403001 7.564493 39 H 8.795972 7.039733 9.685872 8.116154 9.387696 40 H 11.140764 10.253852 12.380364 11.585370 12.589237 41 H 11.208771 9.502711 12.145391 10.583298 11.865243 42 H 9.154012 8.591898 10.284657 9.786044 10.577633 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592883 8.246293 10.320214 9.075988 10.086430 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382824 3.255856 0.000000 34 H 10.009759 2.600644 1.779359 0.000000 35 H 8.253087 3.058782 4.262300 4.741958 0.000000 36 H 9.983814 2.497217 4.715085 4.522293 1.776201 37 H 9.031961 2.474114 4.856184 4.871234 1.774238 38 H 8.735316 4.031689 2.595587 3.460930 3.485525 39 H 10.537980 4.316341 4.524813 4.583191 3.536931 40 H 13.947795 4.492464 6.144167 4.647941 6.436540 41 H 13.011053 5.802899 6.595922 6.117688 5.550432 42 H 11.855541 4.892675 3.584224 2.543386 6.828140 43 H 6.630503 5.142561 4.653889 5.377225 5.923060 44 H 11.074392 6.955245 4.764885 5.186566 7.110752 45 H 4.579417 6.841225 5.856647 7.034469 6.728118 46 H 4.595269 5.568569 4.592227 6.086533 3.763774 47 H 2.674670 8.952493 7.678817 9.101128 8.210635 48 H 2.674656 8.044182 6.784358 8.412282 6.042154 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982930 4.816757 0.000000 39 H 3.162277 4.703709 2.407471 0.000000 40 H 4.931389 6.133380 6.047608 4.950174 0.000000 41 H 4.514427 6.282040 4.762390 2.499010 4.299208 42 H 6.394161 7.165915 4.506800 5.344450 4.653021 43 H 6.815859 5.598923 6.651031 8.332544 9.348809 44 H 7.244213 8.325855 3.662487 4.640554 7.107488 45 H 8.026946 6.782010 7.417728 9.289839 11.168915 46 H 5.484530 4.851599 4.468688 6.039651 9.508424 47 H 9.750029 8.557646 8.798355 10.735807 13.276494 48 H 7.809910 7.144196 6.524089 8.104367 11.935734 41 42 43 44 45 41 H 0.000000 42 H 6.217655 0.000000 43 H 10.473570 7.597251 0.000000 44 H 5.767386 4.166331 9.282298 0.000000 45 H 11.639435 9.143780 2.246340 10.011000 0.000000 46 H 8.494618 8.087725 4.795979 7.560055 4.296988 47 H 13.190859 11.066320 4.697617 11.212171 2.451832 48 H 10.536109 10.232365 6.345080 9.104365 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760301 0.0623271 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3981653935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2413 659. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 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 0.000000558 -0.000002949 -0.000001755 2 9 0.000000380 -0.000002221 -0.000000803 3 9 -0.000000127 0.000001157 -0.000000205 4 8 -0.000000152 0.000001482 0.000000580 5 7 -0.000000095 -0.000001037 0.000002591 6 7 0.000000194 -0.000000181 -0.000001429 7 7 -0.000000134 0.000000262 0.000003515 8 7 -0.000000373 -0.000001152 0.000004877 9 7 -0.000000122 0.000002514 -0.000000121 10 6 -0.000000155 0.000000216 -0.000000032 11 6 0.000000176 -0.000000476 -0.000001513 12 6 0.000000030 -0.000001354 0.000001259 13 6 0.000000005 0.000000229 0.000000289 14 6 0.000000016 0.000001044 -0.000002619 15 6 0.000000113 -0.000000972 -0.000001489 16 6 0.000000136 -0.000000786 -0.000000483 17 6 -0.000000275 0.000001759 0.000000236 18 6 0.000000281 -0.000001088 -0.000001357 19 6 0.000000168 -0.000000576 -0.000000409 20 6 -0.000000188 0.000002121 0.000000193 21 6 0.000000034 -0.000001746 0.000003642 22 6 0.000000285 -0.000002480 -0.000001744 23 6 -0.000000189 0.000000851 -0.000000044 24 6 0.000000005 -0.000000289 -0.000001142 25 6 -0.000000152 0.000000119 0.000004727 26 6 0.000000282 -0.000001164 -0.000001047 27 6 -0.000000055 0.000001257 -0.000000648 28 6 0.000000289 -0.000000384 -0.000000939 29 6 -0.000000212 0.000001986 -0.000000555 30 6 -0.000000102 0.000001134 -0.000000515 31 6 -0.000000557 0.000001749 -0.000000060 32 1 0.000000231 -0.000001235 -0.000002009 33 1 0.000000089 -0.000001397 0.000001330 34 1 0.000000260 -0.000002352 0.000000794 35 1 -0.000000101 0.000001890 -0.000002265 36 1 -0.000000009 0.000001429 -0.000002688 37 1 0.000000132 0.000000673 -0.000003784 38 1 -0.000000260 0.000001328 0.000001706 39 1 -0.000000400 0.000002688 0.000000602 40 1 0.000000205 -0.000001482 -0.000000768 41 1 -0.000000413 0.000003203 0.000000477 42 1 0.000000215 -0.000002940 0.000003098 43 1 0.000000438 -0.000003484 -0.000001844 44 1 -0.000000440 0.000001007 0.000005631 45 1 0.000000396 -0.000002288 -0.000001543 46 1 -0.000000167 0.000001866 -0.000000652 47 1 0.000000146 -0.000001074 -0.000000979 48 1 -0.000000387 0.000003140 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001526 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 0.000000059 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= 1.68D-11 DEPred=-2.24D-11 R=-7.50D-01 Trust test=-7.50D-01 RLast= 1.78D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.74127363D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41405 0.58595 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 -0.00001 -0.00000 -0.00001 0.00200 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00001 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 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 0.000041 0.000004 NO Predicted change in Energy=-1.857536D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701425 2.561186 2 9 0 -3.564263 -1.136276 1.728156 3 9 0 -6.998737 -1.092906 -1.443907 4 8 0 -0.864811 0.296730 -1.249749 5 7 0 -2.135865 2.031926 0.742660 6 7 0 1.551015 -1.019918 0.226959 7 7 0 -1.833838 2.740130 -0.365729 8 7 0 -3.515646 3.729804 0.759735 9 7 0 8.659647 0.911001 -1.678086 10 6 0 -1.554959 -0.206890 -0.135097 11 6 0 -0.884070 -1.560086 0.255043 12 6 0 -1.434239 0.798754 1.032639 13 6 0 -3.029956 -0.450575 -0.476175 14 6 0 -0.801551 -2.504407 -0.945377 15 6 0 0.479739 -1.381720 0.865175 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507836 -0.232064 -1.769784 18 6 0 2.650977 -0.965570 1.052780 19 6 0 -5.296982 -1.122450 0.166631 20 6 0 -4.838930 -0.442359 -2.115209 21 6 0 -3.140103 2.632441 1.397415 22 6 0 2.402167 -1.304318 2.359819 23 6 0 -5.712421 -0.884543 -1.134623 24 6 0 3.947829 -0.566672 0.488037 25 6 0 -2.691146 3.746055 -0.312355 26 6 0 5.110762 -0.517924 1.271248 27 6 0 4.033797 -0.223769 -0.869033 28 6 0 6.322872 -0.138945 0.720188 29 6 0 5.241048 0.156727 -1.431915 30 6 0 6.395014 0.201341 -0.638384 31 6 0 7.643407 0.592571 -1.211564 32 1 0 -1.525329 -2.012136 1.017943 33 1 0 -0.377089 1.029826 1.186994 34 1 0 -1.850449 0.392203 1.954306 35 1 0 -0.146623 -2.086743 -1.711481 36 1 0 -1.792540 -2.664974 -1.377572 37 1 0 -0.401309 -3.472354 -0.632991 38 1 0 -1.066612 1.250589 -1.305572 39 1 0 -2.801705 0.105713 -2.519916 40 1 0 -5.984015 -1.469507 0.929115 41 1 0 -5.197472 -0.269611 -3.123637 42 1 0 -3.552776 2.246324 2.319164 43 1 0 3.084785 -1.344100 3.196592 44 1 0 -2.712549 4.514142 -1.073378 45 1 0 5.075964 -0.779082 2.323666 46 1 0 3.135639 -0.260135 -1.475010 47 1 0 7.215952 -0.105116 1.334879 48 1 0 5.296500 0.420171 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057351 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332279 8.711795 3.122570 4.813812 7 N 5.913858 4.733418 6.521565 2.773212 1.349556 8 N 7.137547 4.961746 6.344012 4.780266 2.187893 9 N 9.346056 12.853708 15.787827 9.553853 11.120233 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080703 6.375420 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016275 4.302252 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254157 9.968281 4.388144 5.656413 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647157 21 C 5.939239 3.806905 6.069627 4.199997 1.340827 22 C 1.710502 6.002127 10.143472 5.124986 5.859989 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635042 11.128191 5.189110 6.620339 25 C 7.055360 5.363131 6.576572 4.013982 2.087973 26 C 4.698443 8.709029 12.423471 6.536556 7.700309 27 C 4.972832 8.081372 11.081637 4.940873 6.763908 28 C 6.072932 9.988298 13.529915 7.465470 8.732893 29 C 6.289789 9.444120 12.303416 6.110179 7.916059 30 C 6.761423 10.323610 13.480226 7.286146 8.833699 31 C 8.185746 11.715064 14.740665 8.513445 10.075957 32 H 2.767333 2.329976 6.071563 3.302964 4.099143 33 H 3.258816 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941128 6.928980 2.531785 5.190696 36 H 4.786435 3.888633 5.438775 3.106238 5.164700 37 H 3.829611 4.586562 7.060128 3.847235 5.932807 38 H 5.193127 4.597705 6.379750 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846822 40 H 6.933462 2.569963 2.608202 5.837233 5.206059 41 H 8.351480 5.192145 2.596894 4.754383 5.442312 42 H 5.844879 3.433862 6.098016 4.874753 2.130485 43 H 2.445343 6.812440 11.102916 6.169407 6.683900 44 H 7.989802 6.364057 7.067367 4.607798 3.129209 45 H 4.428955 8.668087 12.652726 7.015659 7.900116 46 H 4.904739 7.477738 10.168581 4.045298 6.161198 47 H 6.771441 10.836558 14.517395 8.493557 9.611147 48 H 7.113938 9.933175 12.431476 6.284700 8.260844 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965254 2.252688 0.000000 9 N 7.608567 10.732252 12.732887 0.000000 10 C 3.230971 2.969156 4.488048 10.390797 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587259 2.425707 3.605244 10.452137 1.545800 13 C 4.669459 3.409324 4.386221 11.829848 1.533406 14 C 3.018716 5.376502 7.009929 10.085442 2.550051 15 C 1.298405 4.884405 6.488597 8.867675 2.553579 16 C 5.519580 4.296005 4.660026 12.929080 2.574573 17 C 5.495423 3.688845 4.700524 12.221402 2.546873 18 C 1.376535 5.988150 7.756265 6.861725 4.435825 19 C 6.849031 5.215007 5.202816 14.224114 3.864199 20 C 6.830134 4.713756 5.236728 13.573292 3.841973 21 C 6.059396 2.196954 1.323584 12.314876 3.594868 22 C 2.313965 6.459869 7.932413 7.769709 4.804977 23 C 7.391193 5.364033 5.450376 14.493988 4.329291 24 C 2.453224 6.715022 8.616089 5.392294 5.549632 25 C 6.403225 1.322767 1.352569 11.778933 4.116809 26 C 3.743573 7.843601 9.629110 4.830630 6.819559 27 C 2.828296 6.592962 8.676273 4.831228 5.636767 28 C 4.877500 8.717810 10.571907 3.509220 7.924414 29 C 4.213395 7.606887 9.708239 3.509466 6.928178 30 C 5.069972 8.615904 10.612539 2.590977 7.976341 31 C 6.464264 9.754262 11.758092 1.162663 9.295582 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973332 2.730972 4.162088 9.480791 2.159807 34 H 4.067895 3.300848 3.916562 11.132185 2.193589 35 H 2.788842 5.287385 7.161665 9.302579 2.828824 36 H 4.057104 5.499153 6.959192 11.051070 2.764484 37 H 3.250466 6.381106 7.969307 10.119632 3.498866 38 H 3.788908 1.921113 4.050898 9.739312 1.932029 39 H 5.268637 3.537999 4.939621 11.520407 2.709143 40 H 7.581018 6.051581 5.757982 15.063239 4.726869 41 H 7.571759 5.289483 5.822751 13.982247 4.712028 42 H 6.410488 3.226026 2.152651 12.919148 4.004114 43 H 3.358015 7.318737 8.674587 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944670 4.950608 45 H 4.108460 8.207500 9.828107 5.631447 7.095214 46 H 2.446425 5.909973 8.071758 5.650440 4.878514 47 H 5.844301 9.637748 11.410723 3.492092 8.893821 48 H 4.842047 7.791406 9.955991 3.492745 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813422 4.486560 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449969 5.905584 4.275582 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609357 6.111032 5.431392 22 C 3.910863 4.571907 6.187059 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938462 5.579214 7.045046 5.325983 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680390 8.326423 6.619289 4.728364 27 C 5.218688 5.878888 7.078304 5.346749 4.120639 28 C 7.360435 7.819826 9.434182 7.689403 5.975594 29 C 6.581059 7.144626 8.348159 6.620525 5.505770 30 C 7.542274 8.027853 9.448882 7.694534 6.305336 31 C 8.916430 9.353214 10.749401 8.998858 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537886 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718731 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145097 5.084898 3.426300 5.607377 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919251 6.387168 5.615867 43 H 4.944812 5.449412 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356978 6.821954 8.582131 6.943239 4.859594 46 H 4.565196 5.319147 6.248879 4.562754 3.713250 47 H 8.300200 8.702536 10.410470 8.673898 6.872184 48 H 7.043916 7.602935 8.608989 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286230 6.826497 4.501795 4.967790 22 C 6.654401 7.289135 1.372955 8.007500 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917186 7.797221 1.469654 9.267078 9.165123 25 C 4.877419 4.314686 7.252674 5.542757 5.040444 26 C 9.117271 9.143841 2.509713 10.483644 10.510480 27 C 8.133869 7.595239 2.481094 9.430995 8.962479 28 C 10.316534 10.141570 3.778457 11.674533 11.520302 29 C 9.454913 8.764033 3.760549 10.735070 10.120857 30 C 10.473366 9.976690 4.270777 11.794204 11.348871 31 C 11.819961 11.195618 5.699072 13.126096 12.557723 32 H 2.736679 3.856217 4.305583 3.967574 4.822945 33 H 4.135616 4.487369 3.628883 5.466149 5.742814 34 H 2.891523 4.123771 4.787392 4.167559 5.117467 35 H 4.548041 3.839399 4.089588 5.566271 4.988461 36 H 3.346998 3.002519 5.342231 4.128566 3.842476 37 H 4.527350 4.630581 4.294443 5.488994 5.574076 38 H 4.015310 2.893670 4.928859 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676733 4.781624 7.099756 4.361684 5.342928 43 H 7.572967 8.328515 2.219775 8.915370 9.581943 44 H 5.763274 4.862503 7.957084 6.323613 5.493069 45 H 9.229250 9.525607 2.744174 10.600411 10.868400 46 H 7.384636 6.650070 2.668756 8.634099 8.002300 47 H 11.240551 11.164885 4.653918 12.608461 12.543405 48 H 9.804351 8.857210 4.628125 11.028198 10.178706 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039564 8.844992 0.000000 24 C 7.829437 2.537077 9.800740 0.000000 25 C 2.089262 7.654321 5.589872 7.957150 0.000000 26 C 8.832751 3.023225 11.093418 1.402930 9.031007 27 C 8.047333 3.775618 9.772202 1.402359 7.829065 28 C 9.883679 4.406632 12.200185 2.424391 9.869746 29 C 9.185748 4.956929 11.006866 2.425270 8.778177 30 C 10.048542 5.215271 12.166157 2.801318 9.758566 31 C 11.280600 6.619937 13.437482 4.229632 10.842326 32 H 4.931895 4.210328 4.841151 5.685563 6.023752 33 H 3.201078 3.814185 6.125397 4.662860 3.870505 34 H 2.644239 4.596452 5.107484 6.057178 4.134350 35 H 6.395065 4.866621 5.723300 4.890095 6.515650 36 H 6.130178 5.780575 4.312125 6.390243 6.560753 37 H 6.992286 4.638617 5.929276 5.349270 7.579683 38 H 3.676279 5.656418 5.115814 5.627085 3.138941 39 H 4.673794 7.271883 3.372226 7.419979 4.258831 40 H 5.013294 8.508952 2.162165 9.982544 6.291766 41 H 5.752789 9.428331 2.144642 9.837122 5.505502 42 H 1.081205 6.933258 5.137610 8.217363 3.149046 43 H 7.602575 1.080620 9.816387 2.947119 8.460719 44 H 3.135031 8.473585 6.176469 8.521345 1.081467 45 H 8.944282 2.725136 11.329613 2.165027 9.367682 46 H 7.483499 4.041560 8.876593 2.146432 7.166083 47 H 10.711956 5.065679 13.185172 3.407462 10.756184 48 H 9.546028 5.899337 11.167644 3.408631 8.920477 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702555 5.025402 6.817141 6.259748 7.062561 34 H 7.053606 6.555533 8.283015 7.862014 8.645584 35 H 6.244835 4.653633 7.180619 5.842800 7.012837 36 H 7.699459 6.337531 8.754504 7.578675 8.706217 37 H 6.537409 5.502653 7.626094 6.756086 7.725676 38 H 6.922976 5.327144 7.787103 6.403051 7.564517 39 H 8.795965 7.039749 9.685868 8.116170 9.387702 40 H 11.140766 10.253866 12.380368 11.585385 12.589248 41 H 11.208764 9.502719 12.145386 10.583307 11.865244 42 H 9.154021 8.591977 10.284681 9.786131 10.577693 43 H 2.914464 4.322623 4.250904 5.322127 5.296512 44 H 9.592870 8.246377 10.320219 9.076084 10.086485 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382877 3.255851 0.000000 34 H 10.009804 2.600639 1.779359 0.000000 35 H 8.253073 3.058782 4.262308 4.741960 0.000000 36 H 9.983800 2.497216 4.715088 4.522289 1.776201 37 H 9.031933 2.474114 4.856187 4.871233 1.774238 38 H 8.735345 4.031689 2.595586 3.460929 3.485531 39 H 10.537988 4.316348 4.524813 4.583189 3.536933 40 H 13.947807 4.492463 6.144167 4.647941 6.436526 41 H 13.011056 5.802905 6.595921 6.117685 5.550427 42 H 11.855609 4.892668 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653877 5.377225 5.923065 44 H 11.074459 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856616 7.034453 6.728135 46 H 4.595268 5.568567 4.592332 6.086609 3.763729 47 H 2.674670 8.952495 7.678817 9.101133 8.210643 48 H 2.674656 8.044179 6.784455 8.412357 6.042117 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162289 4.703716 2.407472 0.000000 40 H 4.931370 6.133366 6.047611 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394149 7.165909 4.506797 5.344438 4.653016 43 H 6.815863 5.598931 6.651014 8.332538 9.348814 44 H 7.244215 8.325856 3.662486 4.640545 7.107497 45 H 8.026961 6.782039 7.417693 9.289823 11.168912 46 H 5.484496 4.851530 4.468769 6.039679 9.508443 47 H 9.750035 8.557655 8.798339 10.735797 13.276496 48 H 7.809878 7.144134 6.524163 8.104394 11.935754 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473567 7.597253 0.000000 44 H 5.767382 4.166331 9.282280 0.000000 45 H 11.639423 9.143755 2.246338 10.010947 0.000000 46 H 8.494634 8.087829 4.795980 7.560180 4.296988 47 H 13.190850 11.066327 4.697616 11.212153 2.451832 48 H 10.536124 10.232477 6.345081 9.104504 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974393287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2047. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2517 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2047. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000452 -0.000002897 -0.000001891 2 9 0.000000296 -0.000002228 -0.000000738 3 9 -0.000000153 0.000001156 -0.000000203 4 8 -0.000000195 0.000001353 0.000000582 5 7 -0.000000105 -0.000001042 0.000002820 6 7 0.000000144 -0.000000164 -0.000001274 7 7 -0.000000186 0.000000207 0.000003489 8 7 -0.000000094 -0.000001199 0.000004834 9 7 -0.000000271 0.000002483 -0.000000037 10 6 -0.000000065 0.000000047 0.000000052 11 6 0.000000125 -0.000000396 -0.000001549 12 6 0.000000080 -0.000001264 0.000001184 13 6 -0.000000082 0.000000292 0.000000038 14 6 0.000000021 0.000001001 -0.000002640 15 6 0.000000215 -0.000000983 -0.000001531 16 6 0.000000143 -0.000000788 -0.000000441 17 6 -0.000000174 0.000001762 0.000000379 18 6 0.000000171 -0.000001058 -0.000001377 19 6 0.000000151 -0.000000559 -0.000000419 20 6 -0.000000253 0.000002082 0.000000225 21 6 0.000000044 -0.000001806 0.000003478 22 6 0.000000410 -0.000002538 -0.000001716 23 6 -0.000000116 0.000000879 -0.000000086 24 6 0.000000092 -0.000000309 -0.000001098 25 6 -0.000000398 0.000000293 0.000004762 26 6 0.000000210 -0.000001147 -0.000001166 27 6 -0.000000102 0.000001252 -0.000000672 28 6 0.000000131 -0.000000423 -0.000000945 29 6 -0.000000196 0.000001976 -0.000000411 30 6 -0.000000089 0.000001132 -0.000000548 31 6 -0.000000287 0.000001838 -0.000000215 32 1 0.000000280 -0.000001276 -0.000001989 33 1 0.000000106 -0.000001400 0.000001339 34 1 0.000000238 -0.000002369 0.000000802 35 1 -0.000000092 0.000001923 -0.000002257 36 1 -0.000000006 0.000001433 -0.000002686 37 1 0.000000142 0.000000672 -0.000003799 38 1 -0.000000266 0.000001392 0.000001677 39 1 -0.000000355 0.000002673 0.000000604 40 1 0.000000214 -0.000001478 -0.000000764 41 1 -0.000000418 0.000003198 0.000000490 42 1 0.000000181 -0.000002898 0.000003114 43 1 0.000000517 -0.000003462 -0.000001847 44 1 -0.000000438 0.000001014 0.000005625 45 1 0.000000349 -0.000002347 -0.000001473 46 1 -0.000000180 0.000001880 -0.000000616 47 1 0.000000184 -0.000001076 -0.000000991 48 1 -0.000000373 0.000003166 -0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001525 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 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -1.55D-11 DEPred=-1.86D-11 R= 8.32D-01 Trust test= 8.32D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-7.00487255D-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: 0.49400 0.50600 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001718 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 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2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 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2.07366 0.00000 -0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 -0.00000 -0.00000 0.00000 0.00000 -2.81055 D6 -0.73051 0.00000 -0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 -0.00000 0.00000 0.00000 1.39077 D8 3.10535 0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00001 -0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00001 -0.00000 1.10153 D12 -3.12226 -0.00000 0.00000 -0.00001 -0.00000 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00001 -0.00000 2.11189 D14 -2.08497 -0.00000 0.00000 -0.00001 -0.00000 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00001 -0.00000 -0.02558 D16 -0.00528 0.00000 -0.00000 0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 -0.00000 -0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 -0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 0.00000 -3.13755 D24 0.00515 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91791 0.00000 0.00001 -0.00002 -0.00001 1.91790 D64 -1.25099 0.00000 0.00001 -0.00002 -0.00001 -1.25099 D65 -2.18512 0.00000 0.00001 -0.00002 -0.00001 -2.18513 D66 0.92917 -0.00000 0.00001 -0.00002 -0.00001 0.92916 D67 -0.12000 0.00000 0.00001 -0.00002 -0.00001 -0.12000 D68 2.99429 -0.00000 0.00001 -0.00002 -0.00001 2.99429 D69 -0.00178 0.00000 -0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 -0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 0.00000 -0.00000 0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11891 0.00000 0.00002 0.00001 0.00003 -3.11888 D90 0.02293 0.00000 0.00002 0.00001 0.00003 0.02296 D91 0.02153 0.00000 0.00002 0.00001 0.00003 0.02156 D92 -3.11982 0.00000 0.00002 0.00001 0.00003 -3.11979 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.14142 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-5.497203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701404 2.561196 2 9 0 -3.564266 -1.136279 1.728154 3 9 0 -6.998731 -1.092918 -1.443919 4 8 0 -0.864809 0.296734 -1.249742 5 7 0 -2.135873 2.031928 0.742661 6 7 0 1.551017 -1.019915 0.226963 7 7 0 -1.833840 2.740134 -0.365726 8 7 0 -3.515661 3.729801 0.759726 9 7 0 8.659649 0.910985 -1.678098 10 6 0 -1.554959 -0.206887 -0.135092 11 6 0 -0.884068 -1.560081 0.255051 12 6 0 -1.434246 0.798758 1.032643 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801548 -2.504405 -0.945367 15 6 0 0.479740 -1.381712 0.865182 16 6 0 -3.962326 -0.899062 0.459805 17 6 0 -3.507831 -0.232065 -1.769785 18 6 0 2.650979 -0.965563 1.052784 19 6 0 -5.296981 -1.122458 0.166624 20 6 0 -4.838924 -0.442363 -2.115214 21 6 0 -3.140118 2.632439 1.397409 22 6 0 2.402169 -1.304300 2.359825 23 6 0 -5.712416 -0.884551 -1.134631 24 6 0 3.947831 -0.566671 0.488037 25 6 0 -2.691152 3.746056 -0.312358 26 6 0 5.110772 -0.517953 1.271239 27 6 0 4.033792 -0.223743 -0.869027 28 6 0 6.322882 -0.138979 0.720176 29 6 0 5.241042 0.156749 -1.431913 30 6 0 6.395016 0.201333 -0.638390 31 6 0 7.643409 0.592558 -1.211573 32 1 0 -1.525327 -2.012130 1.017952 33 1 0 -0.377096 1.029832 1.187003 34 1 0 -1.850458 0.392207 1.954309 35 1 0 -0.146621 -2.086742 -1.711472 36 1 0 -1.792537 -2.664976 -1.377560 37 1 0 -0.401304 -3.472350 -0.632979 38 1 0 -1.066610 1.250592 -1.305566 39 1 0 -2.801700 0.105715 -2.519914 40 1 0 -5.984015 -1.469517 0.929105 41 1 0 -5.197464 -0.269615 -3.123643 42 1 0 -3.552797 2.246321 2.319154 43 1 0 3.084787 -1.344074 3.196599 44 1 0 -2.712552 4.514143 -1.073380 45 1 0 5.075980 -0.779134 2.323652 46 1 0 3.135628 -0.260087 -1.474997 47 1 0 7.215967 -0.105174 1.334859 48 1 0 5.296489 0.420213 -2.482813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596243 4.267137 6.292363 0.000000 5 N 5.057346 3.612346 6.180063 2.931923 0.000000 6 N 2.560017 5.332282 8.711794 3.122569 4.813819 7 N 5.913850 4.733422 6.521570 2.773212 1.349556 8 N 7.137543 4.961749 6.344009 4.780264 2.187893 9 N 9.346055 12.853713 15.787822 9.553852 11.120247 10 C 3.849584 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655266 2.960590 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417589 2.906504 14 C 3.917914 4.080697 6.375416 2.818338 5.020775 15 C 1.747011 4.142335 7.832169 3.016272 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254161 9.968281 4.388141 5.656420 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133873 4.647155 21 C 5.939236 3.806906 6.069622 4.199995 1.340827 22 C 1.710502 6.002132 10.143474 5.124981 5.859989 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128190 5.189109 6.620349 25 C 7.055353 5.363135 6.576575 4.013981 2.087973 26 C 4.698444 8.709041 12.423475 6.536561 7.700335 27 C 4.972832 8.081371 11.081630 4.940863 6.763902 28 C 6.072932 9.988309 13.529917 7.465475 8.732919 29 C 6.289788 9.444120 12.303408 6.110172 7.916057 30 C 6.761423 10.323615 13.480223 7.286145 8.833712 31 C 8.185746 11.715070 14.740660 8.513444 10.075971 32 H 2.767334 2.329973 6.071566 3.302965 4.099142 33 H 3.258808 3.891392 7.434639 2.590950 2.072422 34 H 3.393698 2.307500 6.344940 3.353590 2.058699 35 H 4.382834 4.941123 6.928973 2.531787 5.190697 36 H 4.786437 3.888624 5.438770 3.106243 5.164700 37 H 3.829616 4.586557 7.060125 3.847237 5.932807 38 H 5.193120 4.597706 6.379752 0.976568 2.439066 39 H 6.457741 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206062 41 H 8.351482 5.192145 2.596894 4.754383 5.442310 42 H 5.844879 3.433860 6.098007 4.874750 2.130485 43 H 2.445343 6.812445 11.102919 6.169401 6.683898 44 H 7.989794 6.364061 7.067372 4.607797 3.129209 45 H 4.428955 8.668103 12.652734 7.015668 7.900154 46 H 4.904738 7.477731 10.168569 4.045279 6.161174 47 H 6.771442 10.836572 14.517399 8.493564 9.611183 48 H 7.113937 9.933171 12.431464 6.284688 8.260831 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965261 2.252688 0.000000 9 N 7.608566 10.732261 12.732905 0.000000 10 C 3.230973 2.969157 4.488046 10.390800 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559950 12 C 3.587267 2.425707 3.605244 10.452149 1.545800 13 C 4.669460 3.409327 4.386218 11.829848 1.533406 14 C 3.018713 5.376504 7.009927 10.085436 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553579 16 C 5.519581 4.296010 4.660026 12.929082 2.574573 17 C 5.495422 3.688847 4.700518 12.221397 2.546873 18 C 1.376535 5.988151 7.756273 6.861725 4.435826 19 C 6.849031 5.215012 5.202815 14.224114 3.864199 20 C 6.830133 4.713759 5.236722 13.573287 3.841973 21 C 6.059405 2.196954 1.323584 12.314896 3.594866 22 C 2.313965 6.459865 7.932415 7.769708 4.804976 23 C 7.391193 5.364038 5.450373 14.493984 4.329291 24 C 2.453224 6.715027 8.616101 5.392294 5.549634 25 C 6.403230 1.322767 1.352569 11.778946 4.116809 26 C 3.743573 7.843623 9.629143 4.830630 6.819568 27 C 2.828296 6.592950 8.676266 4.831227 5.636762 28 C 4.877499 8.717831 10.571941 3.509220 7.924422 29 C 4.213394 7.606878 9.708235 3.509466 6.928175 30 C 5.069971 8.615912 10.612555 2.590977 7.976344 31 C 6.464263 9.754270 11.758110 1.162663 9.295585 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973342 2.730971 4.162089 9.480807 2.159808 34 H 4.067904 3.300848 3.916562 11.132199 2.193589 35 H 2.788839 5.287388 7.161663 9.302574 2.828824 36 H 4.057102 5.499156 6.959189 11.051064 2.764484 37 H 3.250461 6.381108 7.969305 10.119623 3.498866 38 H 3.788908 1.921113 4.050896 9.739314 1.932029 39 H 5.268636 3.537999 4.939613 11.520401 2.709143 40 H 7.581019 6.051587 5.757984 15.063240 4.726869 41 H 7.571757 5.289485 5.822744 13.982239 4.712028 42 H 6.410498 3.226026 2.152651 12.919171 4.004111 43 H 3.358015 7.318730 8.674587 7.741257 5.824140 44 H 7.105963 2.102384 2.149524 11.944681 4.950608 45 H 4.108459 8.207534 9.828156 5.631447 7.095226 46 H 2.446426 5.909942 8.071730 5.650440 4.878502 47 H 5.844300 9.637779 11.410769 3.492092 8.893832 48 H 4.842047 7.791385 9.955974 3.492745 7.269621 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571908 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579224 7.045046 5.325980 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680413 8.326429 6.619279 4.728363 27 C 5.218687 5.878885 7.078298 5.346752 4.120638 28 C 7.360434 7.819847 9.434187 7.689393 5.975593 29 C 6.581058 7.144626 8.348153 6.620526 5.505770 30 C 7.542273 8.027864 9.448882 7.694529 6.305335 31 C 8.916429 9.353226 10.749401 8.998852 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149457 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615871 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821985 8.582141 6.943224 4.859594 46 H 4.565195 5.319131 6.248867 4.562765 3.713249 47 H 8.300200 8.702563 10.410478 8.673885 6.872183 48 H 7.043916 7.602928 8.608980 6.935646 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286224 6.826506 4.501793 4.967783 22 C 6.654404 7.289134 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917189 7.797219 1.469653 9.267079 9.165121 25 C 4.877422 4.314685 7.252677 5.542761 5.040444 26 C 9.117279 9.143844 2.509713 10.483650 10.510482 27 C 8.133865 7.595230 2.481094 9.430991 8.962470 28 C 10.316541 10.141572 3.778457 11.674539 11.520303 29 C 9.454910 8.764024 3.760549 10.735065 10.120848 30 C 10.473368 9.976687 4.270776 11.794205 11.348867 31 C 11.819963 11.195614 5.699072 13.126096 12.557718 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628892 5.466149 5.742813 34 H 2.891523 4.123770 4.787402 4.167559 5.117466 35 H 4.548036 3.839396 4.089587 5.566264 4.988456 36 H 3.346990 3.002520 5.342229 4.128558 3.842475 37 H 4.527346 4.630582 4.294439 5.488990 5.574076 38 H 4.015311 2.893672 4.928856 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781614 7.099769 4.361677 5.342917 43 H 7.572970 8.328514 2.219775 8.915373 9.581943 44 H 5.763279 4.862503 7.957086 6.323618 5.493071 45 H 9.229262 9.525614 2.744174 10.600422 10.868407 46 H 7.384626 6.650055 2.668756 8.634089 8.002286 47 H 11.240562 11.164890 4.653918 12.608470 12.543409 48 H 9.804343 8.857197 4.628125 11.028189 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039560 8.844994 0.000000 24 C 7.829450 2.537077 9.800739 0.000000 25 C 2.089262 7.654318 5.589874 7.957157 0.000000 26 C 8.832785 3.023225 11.093422 1.402930 9.031034 27 C 8.047329 3.775617 9.772195 1.402359 7.829053 28 C 9.883712 4.406633 12.200188 2.424391 9.869773 29 C 9.185747 4.956929 11.006859 2.425270 8.778168 30 C 10.048559 5.215271 12.166155 2.801317 9.758577 31 C 11.280619 6.619936 13.437479 4.229631 10.842338 32 H 4.931893 4.210329 4.841154 5.685563 6.023752 33 H 3.201080 3.814185 6.125397 4.662872 3.870505 34 H 2.644239 4.596457 5.107483 6.057191 4.134350 35 H 6.395063 4.866622 5.723293 4.890092 6.515650 36 H 6.130174 5.780575 4.312120 6.390240 6.560754 37 H 6.992284 4.638618 5.929273 5.349264 7.579683 38 H 3.676277 5.656412 5.115816 5.627084 3.138940 39 H 4.673786 7.271881 3.372226 7.419976 4.258827 40 H 5.013293 8.508956 2.162165 9.982547 6.291771 41 H 5.752782 9.428331 2.144642 9.837118 5.505501 42 H 1.081205 6.933267 5.137601 8.217380 3.149046 43 H 7.602578 1.080620 9.816389 2.947119 8.460713 44 H 3.135031 8.473580 6.176474 8.521350 1.081467 45 H 8.944329 2.725137 11.329621 2.165027 9.367723 46 H 7.483476 4.041560 8.876581 2.146432 7.166050 47 H 10.712000 5.065680 13.185178 3.407462 10.756222 48 H 9.546016 5.899337 11.167632 3.408630 8.920456 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702582 5.025400 6.817166 6.259750 7.062576 34 H 7.053630 6.555534 8.283038 7.862017 8.645598 35 H 6.244826 4.653636 7.180610 5.842801 7.012832 36 H 7.699450 6.337534 8.754495 7.578676 8.706212 37 H 6.537392 5.502658 7.626078 6.756088 7.725668 38 H 6.922985 5.327132 7.787112 6.403041 7.564518 39 H 8.795966 7.039738 9.685868 8.116160 9.387697 40 H 11.140773 10.253862 12.380375 11.585381 12.589249 41 H 11.208764 9.502709 12.145385 10.583296 11.865238 42 H 9.154057 8.591976 10.284717 9.786134 10.577714 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592895 8.246362 10.320244 9.076072 10.086493 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382892 3.255848 0.000000 34 H 10.009818 2.600637 1.779359 0.000000 35 H 8.253067 3.058782 4.262313 4.741961 0.000000 36 H 9.983795 2.497216 4.715089 4.522287 1.776201 37 H 9.031924 2.474114 4.856188 4.871233 1.774238 38 H 8.735346 4.031689 2.595585 3.460929 3.485533 39 H 10.537982 4.316352 4.524812 4.583188 3.536932 40 H 13.947808 4.492463 6.144168 4.647941 6.436519 41 H 13.011048 5.802909 6.595921 6.117683 5.550422 42 H 11.855631 4.892665 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653874 5.377229 5.923066 44 H 11.074469 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841226 5.856652 7.034486 6.728122 46 H 4.595268 5.568568 4.592316 6.086598 3.763741 47 H 2.674669 8.952493 7.678849 9.101163 8.210631 48 H 2.674656 8.044179 6.784449 8.412353 6.042122 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703720 2.407472 0.000000 40 H 4.931360 6.133360 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394141 7.165905 4.506794 5.344428 4.653011 43 H 6.815864 5.598933 6.651005 8.332535 9.348819 44 H 7.244218 8.325857 3.662485 4.640543 7.107503 45 H 8.026948 6.782014 7.417710 9.289829 11.168924 46 H 5.484505 4.851548 4.468742 6.039662 9.508434 47 H 9.750024 8.557633 8.798354 10.735800 13.276506 48 H 7.809883 7.144143 6.524145 8.104379 11.935746 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473566 7.597260 0.000000 44 H 5.767383 4.166331 9.282271 0.000000 45 H 11.639427 9.143806 2.246340 10.010986 0.000000 46 H 8.494619 8.087811 4.795980 7.560144 4.296988 47 H 13.190851 11.066375 4.697617 11.212190 2.451832 48 H 10.536109 10.232469 6.345081 9.104477 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973700768 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3185 2875. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2426 671. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000447 -0.000002891 -0.000001969 2 9 0.000000298 -0.000002236 -0.000000681 3 9 -0.000000117 0.000001161 -0.000000187 4 8 -0.000000198 0.000001313 0.000000546 5 7 -0.000000058 -0.000000991 0.000002769 6 7 0.000000105 -0.000000184 -0.000001217 7 7 -0.000000199 0.000000295 0.000003389 8 7 -0.000000097 -0.000001167 0.000004865 9 7 -0.000000354 0.000002449 0.000000002 10 6 0.000000031 -0.000000035 0.000000109 11 6 0.000000102 -0.000000343 -0.000001570 12 6 0.000000098 -0.000001326 0.000001220 13 6 -0.000000022 0.000000356 -0.000000039 14 6 0.000000039 0.000001004 -0.000002636 15 6 0.000000219 -0.000000963 -0.000001555 16 6 0.000000095 -0.000000822 -0.000000342 17 6 -0.000000228 0.000001762 0.000000312 18 6 0.000000189 -0.000001022 -0.000001366 19 6 0.000000069 -0.000000563 -0.000000480 20 6 -0.000000284 0.000002062 0.000000277 21 6 -0.000000038 -0.000001781 0.000003543 22 6 0.000000429 -0.000002574 -0.000001710 23 6 -0.000000076 0.000000910 -0.000000138 24 6 0.000000117 -0.000000324 -0.000001066 25 6 -0.000000332 0.000000150 0.000004774 26 6 0.000000135 -0.000001126 -0.000001207 27 6 -0.000000131 0.000001211 -0.000000666 28 6 0.000000055 -0.000000452 -0.000000775 29 6 -0.000000309 0.000001935 -0.000000465 30 6 -0.000000168 0.000001118 -0.000000519 31 6 0.000000058 0.000001955 -0.000000378 32 1 0.000000263 -0.000001298 -0.000001976 33 1 0.000000084 -0.000001389 0.000001331 34 1 0.000000229 -0.000002378 0.000000819 35 1 -0.000000095 0.000001930 -0.000002254 36 1 -0.000000017 0.000001433 -0.000002692 37 1 0.000000142 0.000000681 -0.000003803 38 1 -0.000000262 0.000001432 0.000001660 39 1 -0.000000344 0.000002662 0.000000604 40 1 0.000000227 -0.000001478 -0.000000757 41 1 -0.000000405 0.000003199 0.000000513 42 1 0.000000163 -0.000002894 0.000003148 43 1 0.000000519 -0.000003464 -0.000001845 44 1 -0.000000446 0.000001020 0.000005623 45 1 0.000000379 -0.000002314 -0.000001462 46 1 -0.000000175 0.000001857 -0.000000608 47 1 0.000000211 -0.000001041 -0.000000989 48 1 -0.000000345 0.000003160 -0.000000155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001524 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 0.000000030 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= 2.55D-11 DEPred=-5.50D-12 R=-4.63D+00 Trust test=-4.63D+00 RLast= 6.57D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-1.47732880D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40887 0.59113 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 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3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? 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=-6.027991D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701416 2.561190 2 9 0 -3.564264 -1.136277 1.728155 3 9 0 -6.998734 -1.092912 -1.443911 4 8 0 -0.864810 0.296732 -1.249747 5 7 0 -2.135869 2.031927 0.742660 6 7 0 1.551016 -1.019917 0.226960 7 7 0 -1.833840 2.740131 -0.365728 8 7 0 -3.515652 3.729803 0.759732 9 7 0 8.659649 0.910993 -1.678090 10 6 0 -1.554959 -0.206888 -0.135095 11 6 0 -0.884069 -1.560084 0.255046 12 6 0 -1.434242 0.798756 1.032640 13 6 0 -3.029956 -0.450575 -0.476175 14 6 0 -0.801549 -2.504406 -0.945373 15 6 0 0.479739 -1.381716 0.865178 16 6 0 -3.962326 -0.899060 0.459807 17 6 0 -3.507834 -0.232065 -1.769784 18 6 0 2.650977 -0.965567 1.052782 19 6 0 -5.296982 -1.122453 0.166629 20 6 0 -4.838928 -0.442361 -2.115211 21 6 0 -3.140109 2.632440 1.397413 22 6 0 2.402168 -1.304310 2.359821 23 6 0 -5.712419 -0.884546 -1.134626 24 6 0 3.947830 -0.566671 0.488037 25 6 0 -2.691149 3.746056 -0.312356 26 6 0 5.110766 -0.517936 1.271245 27 6 0 4.033796 -0.223759 -0.869031 28 6 0 6.322876 -0.138959 0.720183 29 6 0 5.241046 0.156735 -1.431914 30 6 0 6.395016 0.201337 -0.638386 31 6 0 7.643409 0.592565 -1.211567 32 1 0 -1.525328 -2.012134 1.017946 33 1 0 -0.377092 1.029829 1.186997 34 1 0 -1.850452 0.392205 1.954307 35 1 0 -0.146622 -2.086742 -1.711477 36 1 0 -1.792539 -2.664975 -1.377568 37 1 0 -0.401307 -3.472352 -0.632987 38 1 0 -1.066612 1.250590 -1.305570 39 1 0 -2.801703 0.105714 -2.519915 40 1 0 -5.984015 -1.469511 0.929111 41 1 0 -5.197469 -0.269614 -3.123639 42 1 0 -3.552784 2.246323 2.319161 43 1 0 3.084785 -1.344088 3.196595 44 1 0 -2.712552 4.514142 -1.073378 45 1 0 5.075970 -0.779103 2.323661 46 1 0 3.135635 -0.260115 -1.475005 47 1 0 7.215958 -0.105140 1.334871 48 1 0 5.296497 0.420187 -2.482817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057349 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813816 7 N 5.913855 4.733419 6.521567 2.773212 1.349556 8 N 7.137545 4.961747 6.344011 4.780266 2.187893 9 N 9.346056 12.853711 15.787826 9.553854 11.120240 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655268 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917913 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388143 5.656416 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939237 3.806905 6.069626 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124985 5.859989 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635045 11.128191 5.189110 6.620343 25 C 7.055357 5.363132 6.576573 4.013982 2.087973 26 C 4.698443 8.709034 12.423473 6.536559 7.700320 27 C 4.972832 8.081372 11.081635 4.940870 6.763906 28 C 6.072932 9.988303 13.529916 7.465473 8.732905 29 C 6.289788 9.444120 12.303413 6.110177 7.916059 30 C 6.761423 10.323613 13.480226 7.286147 8.833705 31 C 8.185746 11.715067 14.740664 8.513446 10.075964 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258813 3.891392 7.434639 2.590950 2.072422 34 H 3.393697 2.307499 6.344941 3.353590 2.058698 35 H 4.382833 4.941127 6.928978 2.531786 5.190697 36 H 4.786436 3.888630 5.438773 3.106240 5.164700 37 H 3.829613 4.586561 7.060127 3.847236 5.932807 38 H 5.193125 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844878 3.433861 6.098014 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169405 6.683899 44 H 7.989798 6.364058 7.067369 4.607798 3.129209 45 H 4.428955 8.668094 12.652729 7.015663 7.900131 46 H 4.904738 7.477736 10.168577 4.045291 6.161189 47 H 6.771441 10.836564 14.517397 8.493561 9.611162 48 H 7.113937 9.933174 12.431472 6.284696 8.260839 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608567 10.732257 12.732895 0.000000 10 C 3.230972 2.969156 4.488047 10.390799 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587263 2.425707 3.605244 10.452143 1.545800 13 C 4.669459 3.409325 4.386220 11.829849 1.533406 14 C 3.018714 5.376503 7.009928 10.085440 2.550052 15 C 1.298405 4.884404 6.488597 8.867675 2.553579 16 C 5.519581 4.296007 4.660026 12.929082 2.574573 17 C 5.495422 3.688846 4.700522 12.221401 2.546873 18 C 1.376535 5.988151 7.756268 6.861725 4.435825 19 C 6.849031 5.215009 5.202816 14.224115 3.864199 20 C 6.830134 4.713757 5.236727 13.573291 3.841973 21 C 6.059400 2.196954 1.323584 12.314885 3.594867 22 C 2.313965 6.459868 7.932413 7.769708 4.804977 23 C 7.391193 5.364035 5.450376 14.493987 4.329291 24 C 2.453224 6.715026 8.616094 5.392294 5.549633 25 C 6.403228 1.322767 1.352569 11.778940 4.116809 26 C 3.743573 7.843611 9.629124 4.830630 6.819563 27 C 2.828296 6.592959 8.676271 4.831228 5.636765 28 C 4.877499 8.717820 10.571921 3.509220 7.924418 29 C 4.213395 7.606885 9.708238 3.509466 6.928178 30 C 5.069972 8.615909 10.612546 2.590977 7.976343 31 C 6.464264 9.754267 11.758100 1.162663 9.295584 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973336 2.730972 4.162088 9.480798 2.159808 34 H 4.067899 3.300848 3.916562 11.132191 2.193589 35 H 2.788841 5.287386 7.161664 9.302577 2.828824 36 H 4.057103 5.499154 6.959192 11.051067 2.764484 37 H 3.250463 6.381107 7.969306 10.119628 3.498866 38 H 3.788909 1.921113 4.050897 9.739314 1.932030 39 H 5.268637 3.537999 4.939619 11.520405 2.709143 40 H 7.581019 6.051583 5.757983 15.063240 4.726869 41 H 7.571759 5.289484 5.822750 13.982245 4.712028 42 H 6.410492 3.226026 2.152651 12.919158 4.004113 43 H 3.358015 7.318734 8.674586 7.741256 5.824141 44 H 7.105962 2.102384 2.149524 11.944677 4.950608 45 H 4.108460 8.207515 9.828127 5.631447 7.095219 46 H 2.446426 5.909962 8.071748 5.650440 4.878510 47 H 5.844301 9.637762 11.410742 3.492092 8.893826 48 H 4.842047 7.791399 9.955986 3.492745 7.269626 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571907 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579219 7.045046 5.325982 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680400 8.326426 6.619285 4.728363 27 C 5.218688 5.878888 7.078302 5.346750 4.120638 28 C 7.360435 7.819835 9.434184 7.689398 5.975593 29 C 6.581059 7.144626 8.348157 6.620525 5.505770 30 C 7.542274 8.027858 9.448882 7.694532 6.305335 31 C 8.916430 9.353220 10.749402 8.998855 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615869 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821967 8.582135 6.943233 4.859594 46 H 4.565196 5.319141 6.248875 4.562758 3.713250 47 H 8.300200 8.702547 10.410474 8.673893 6.872183 48 H 7.043916 7.602933 8.608986 6.935643 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286228 6.826500 4.501795 4.967789 22 C 6.654402 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797221 1.469654 9.267078 9.165123 25 C 4.877420 4.314686 7.252676 5.542758 5.040444 26 C 9.117275 9.143843 2.509713 10.483646 10.510481 27 C 8.133868 7.595236 2.481094 9.430994 8.962476 28 C 10.316537 10.141572 3.778457 11.674535 11.520303 29 C 9.454912 8.764030 3.760549 10.735068 10.120854 30 C 10.473368 9.976690 4.270776 11.794205 11.348870 31 C 11.819963 11.195617 5.699072 13.126097 12.557722 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628887 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167559 5.117467 35 H 4.548039 3.839398 4.089588 5.566268 4.988459 36 H 3.346995 3.002519 5.342230 4.128563 3.842475 37 H 4.527349 4.630581 4.294441 5.488993 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781621 7.099761 4.361683 5.342925 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957085 6.323615 5.493070 45 H 9.229255 9.525610 2.744174 10.600415 10.868403 46 H 7.384632 6.650065 2.668756 8.634096 8.002295 47 H 11.240556 11.164888 4.653918 12.608465 12.543408 48 H 9.804348 8.857206 4.628125 11.028195 10.178701 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039563 8.844992 0.000000 24 C 7.829442 2.537077 9.800740 0.000000 25 C 2.089262 7.654320 5.589873 7.957154 0.000000 26 C 8.832765 3.023225 11.093420 1.402929 9.031019 27 C 8.047332 3.775617 9.772200 1.402359 7.829061 28 C 9.883693 4.406632 12.200187 2.424391 9.869759 29 C 9.185748 4.956929 11.006864 2.425270 8.778175 30 C 10.048549 5.215271 12.166157 2.801318 9.758572 31 C 11.280608 6.619936 13.437482 4.229631 10.842333 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814185 6.125397 4.662865 3.870505 34 H 2.644239 4.596453 5.107484 6.057183 4.134350 35 H 6.395065 4.866621 5.723297 4.890094 6.515650 36 H 6.130177 5.780575 4.312124 6.390242 6.560754 37 H 6.992285 4.638618 5.929275 5.349267 7.579683 38 H 3.676278 5.656416 5.115815 5.627086 3.138941 39 H 4.673792 7.271882 3.372226 7.419978 4.258830 40 H 5.013294 8.508953 2.162165 9.982546 6.291768 41 H 5.752788 9.428331 2.144642 9.837121 5.505502 42 H 1.081205 6.933261 5.137608 8.217370 3.149046 43 H 7.602575 1.080620 9.816388 2.947119 8.460717 44 H 3.135031 8.473583 6.176471 8.521348 1.081467 45 H 8.944301 2.725136 11.329616 2.165027 9.367699 46 H 7.483490 4.041560 8.876589 2.146432 7.166071 47 H 10.711974 5.065679 13.185175 3.407463 10.756201 48 H 9.546024 5.899337 11.167640 3.408630 8.920471 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702566 5.025401 6.817151 6.259749 7.062567 34 H 7.053615 6.555533 8.283024 7.862015 8.645590 35 H 6.244831 4.653634 7.180615 5.842800 7.012835 36 H 7.699455 6.337532 8.754500 7.578675 8.706215 37 H 6.537402 5.502654 7.626087 6.756086 7.725672 38 H 6.922981 5.327140 7.787108 6.403048 7.564519 39 H 8.795966 7.039745 9.685869 8.116167 9.387701 40 H 11.140769 10.253865 12.380371 11.585384 12.589249 41 H 11.208764 9.502716 12.145386 10.583303 11.865243 42 H 9.154035 8.591976 10.284696 9.786132 10.577701 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592881 8.246373 10.320231 9.076082 10.086491 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382884 3.255850 0.000000 34 H 10.009810 2.600639 1.779359 0.000000 35 H 8.253071 3.058782 4.262310 4.741961 0.000000 36 H 9.983798 2.497216 4.715088 4.522288 1.776201 37 H 9.031929 2.474114 4.856188 4.871233 1.774238 38 H 8.735347 4.031689 2.595586 3.460929 3.485531 39 H 10.537987 4.316349 4.524812 4.583189 3.536932 40 H 13.947808 4.492463 6.144167 4.647941 6.436524 41 H 13.011054 5.802907 6.595921 6.117685 5.550425 42 H 11.855618 4.892667 3.584226 2.543385 6.828136 43 H 6.630503 5.142562 4.653876 5.377226 5.923065 44 H 11.074465 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856631 7.034466 6.728129 46 H 4.595268 5.568567 4.592326 6.086605 3.763734 47 H 2.674670 8.952494 7.678830 9.101145 8.210638 48 H 2.674656 8.044179 6.784453 8.412356 6.042119 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344435 4.653015 43 H 6.815864 5.598932 6.651011 8.332536 9.348816 44 H 7.244217 8.325856 3.662486 4.640545 7.107499 45 H 8.026955 6.782028 7.417701 9.289826 11.168917 46 H 5.484500 4.851537 4.468760 6.039673 9.508440 47 H 9.750031 8.557646 8.798346 10.735799 13.276500 48 H 7.809880 7.144137 6.524157 8.104389 11.935751 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473567 7.597254 0.000000 44 H 5.767383 4.166331 9.282276 0.000000 45 H 11.639425 9.143775 2.246339 10.010964 0.000000 46 H 8.494628 8.087822 4.795980 7.560167 4.296988 47 H 13.190851 11.066346 4.697616 11.212170 2.451832 48 H 10.536119 10.232474 6.345081 9.104496 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973755430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1476. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2819 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2533 994. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000002885 -0.000001930 2 9 0.000000303 -0.000002228 -0.000000713 3 9 -0.000000149 0.000001159 -0.000000199 4 8 -0.000000185 0.000001351 0.000000561 5 7 -0.000000069 -0.000001014 0.000002748 6 7 0.000000103 -0.000000188 -0.000001277 7 7 -0.000000210 0.000000235 0.000003532 8 7 -0.000000172 -0.000001112 0.000004837 9 7 -0.000000284 0.000002463 -0.000000033 10 6 -0.000000045 0.000000037 0.000000107 11 6 0.000000120 -0.000000367 -0.000001563 12 6 0.000000077 -0.000001271 0.000001210 13 6 -0.000000069 0.000000305 0.000000004 14 6 0.000000035 0.000001006 -0.000002644 15 6 0.000000193 -0.000000977 -0.000001537 16 6 0.000000147 -0.000000793 -0.000000424 17 6 -0.000000189 0.000001767 0.000000370 18 6 0.000000197 -0.000001051 -0.000001339 19 6 0.000000111 -0.000000568 -0.000000436 20 6 -0.000000254 0.000002080 0.000000233 21 6 0.000000078 -0.000001869 0.000003492 22 6 0.000000400 -0.000002550 -0.000001703 23 6 -0.000000103 0.000000882 -0.000000101 24 6 0.000000097 -0.000000311 -0.000001079 25 6 -0.000000324 0.000000202 0.000004737 26 6 0.000000220 -0.000001128 -0.000001176 27 6 -0.000000107 0.000001240 -0.000000702 28 6 0.000000110 -0.000000415 -0.000000936 29 6 -0.000000183 0.000001964 -0.000000414 30 6 -0.000000093 0.000001133 -0.000000527 31 6 -0.000000250 0.000001861 -0.000000232 32 1 0.000000276 -0.000001284 -0.000001981 33 1 0.000000083 -0.000001406 0.000001333 34 1 0.000000247 -0.000002367 0.000000791 35 1 -0.000000099 0.000001919 -0.000002253 36 1 -0.000000008 0.000001432 -0.000002688 37 1 0.000000143 0.000000672 -0.000003801 38 1 -0.000000259 0.000001394 0.000001676 39 1 -0.000000362 0.000002671 0.000000604 40 1 0.000000217 -0.000001482 -0.000000762 41 1 -0.000000416 0.000003200 0.000000497 42 1 0.000000156 -0.000002901 0.000003148 43 1 0.000000516 -0.000003462 -0.000001846 44 1 -0.000000447 0.000001030 0.000005619 45 1 0.000000364 -0.000002341 -0.000001467 46 1 -0.000000190 0.000001876 -0.000000614 47 1 0.000000178 -0.000001074 -0.000000995 48 1 -0.000000371 0.000003167 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001524 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 0.000000013 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= -1.50D-11 DEPred=-6.03D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 3.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.55037255D-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: 0.83139 0.16861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000877 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 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-3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000009 0.000004 NO Predicted change in Energy=-8.980932D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701399 2.561194 2 9 0 -3.564266 -1.136284 1.728151 3 9 0 -6.998730 -1.092919 -1.443922 4 8 0 -0.864809 0.296740 -1.249740 5 7 0 -2.135877 2.031928 0.742666 6 7 0 1.551018 -1.019914 0.226961 7 7 0 -1.833845 2.740136 -0.365719 8 7 0 -3.515667 3.729799 0.759735 9 7 0 8.659655 0.910972 -1.678100 10 6 0 -1.554960 -0.206884 -0.135092 11 6 0 -0.884067 -1.560079 0.255049 12 6 0 -1.434248 0.798758 1.032646 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801546 -2.504400 -0.945371 15 6 0 0.479741 -1.381709 0.865180 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507831 -0.232061 -1.769785 18 6 0 2.650979 -0.965560 1.052783 19 6 0 -5.296980 -1.122461 0.166622 20 6 0 -4.838924 -0.442360 -2.115215 21 6 0 -3.140123 2.632436 1.397415 22 6 0 2.402169 -1.304296 2.359824 23 6 0 -5.712416 -0.884551 -1.134633 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691158 3.746057 -0.312349 26 6 0 5.110770 -0.517937 1.271243 27 6 0 4.033798 -0.223762 -0.869033 28 6 0 6.322880 -0.138966 0.720179 29 6 0 5.241049 0.156727 -1.431918 30 6 0 6.395020 0.201327 -0.638391 31 6 0 7.643414 0.592548 -1.211575 32 1 0 -1.525325 -2.012131 1.017949 33 1 0 -0.377099 1.029833 1.187006 34 1 0 -1.850460 0.392204 1.954311 35 1 0 -0.146620 -2.086735 -1.711475 36 1 0 -1.792535 -2.664971 -1.377565 37 1 0 -0.401301 -3.472345 -0.632985 38 1 0 -1.066612 1.250598 -1.305562 39 1 0 -2.801700 0.105722 -2.519913 40 1 0 -5.984014 -1.469523 0.929102 41 1 0 -5.197464 -0.269610 -3.123643 42 1 0 -3.552801 2.246315 2.319159 43 1 0 3.084786 -1.344070 3.196598 44 1 0 -2.712559 4.514145 -1.073370 45 1 0 5.075973 -0.779102 2.323659 46 1 0 3.135637 -0.260117 -1.475006 47 1 0 7.215963 -0.105148 1.334866 48 1 0 5.296500 0.420176 -2.482822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596241 4.267137 6.292363 0.000000 5 N 5.057342 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332284 8.711795 3.122571 4.813823 7 N 5.913846 4.733422 6.521570 2.773213 1.349556 8 N 7.137539 4.961749 6.344008 4.780264 2.187893 9 N 9.346056 12.853717 15.787825 9.553857 11.120259 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655262 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080697 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388141 5.656422 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939232 3.806906 6.069622 4.199995 1.340827 22 C 1.710502 6.002132 10.143474 5.124980 5.859988 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128191 5.189110 6.620353 25 C 7.055349 5.363135 6.576574 4.013981 2.087973 26 C 4.698443 8.709040 12.423474 6.536559 7.700331 27 C 4.972832 8.081376 11.081634 4.940872 6.763919 28 C 6.072932 9.988309 13.529917 7.465474 8.732918 29 C 6.289788 9.444125 12.303412 6.110180 7.916075 30 C 6.761423 10.323619 13.480225 7.286149 8.833721 31 C 8.185746 11.715073 14.740663 8.513449 10.075981 32 H 2.767334 2.329973 6.071566 3.302965 4.099142 33 H 3.258804 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344940 3.353590 2.058698 35 H 4.382836 4.941123 6.928973 2.531787 5.190697 36 H 4.786438 3.888623 5.438769 3.106243 5.164700 37 H 3.829619 4.586557 7.060125 3.847236 5.932807 38 H 5.193117 4.597706 6.379752 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844875 3.433860 6.098007 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169399 6.683897 44 H 7.989790 6.364061 7.067372 4.607797 3.129209 45 H 4.428955 8.668100 12.652731 7.015662 7.900140 46 H 4.904739 7.477739 10.168575 4.045294 6.161201 47 H 6.771441 10.836570 14.517398 8.493562 9.611176 48 H 7.113937 9.933179 12.431470 6.284701 8.260856 6 7 8 9 10 6 N 0.000000 7 N 5.093775 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608567 10.732274 12.732921 0.000000 10 C 3.230975 2.969157 4.488046 10.390805 0.000000 11 C 2.494435 4.447390 5.929825 10.046183 1.559950 12 C 3.587270 2.425707 3.605244 10.452158 1.545800 13 C 4.669461 3.409327 4.386218 11.829852 1.533406 14 C 3.018711 5.376504 7.009926 10.085434 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296010 4.660025 12.929086 2.574573 17 C 5.495422 3.688846 4.700517 12.221401 2.546873 18 C 1.376535 5.988153 7.756275 6.861725 4.435827 19 C 6.849032 5.215012 5.202815 14.224117 3.864199 20 C 6.830133 4.713758 5.236722 13.573290 3.841973 21 C 6.059408 2.196954 1.323584 12.314909 3.594866 22 C 2.313965 6.459863 7.932413 7.769708 4.804975 23 C 7.391193 5.364038 5.450372 14.493988 4.329291 24 C 2.453224 6.715032 8.616106 5.392294 5.549636 25 C 6.403234 1.322767 1.352569 11.778962 4.116809 26 C 3.743573 7.843618 9.629138 4.830630 6.819566 27 C 2.828296 6.592969 8.676286 4.831228 5.636769 28 C 4.877499 8.717830 10.571940 3.509220 7.924422 29 C 4.213395 7.606899 9.708257 3.509466 6.928182 30 C 5.069972 8.615922 10.612567 2.590977 7.976347 31 C 6.464264 9.754283 11.758124 1.162663 9.295589 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973346 2.730970 4.162088 9.480816 2.159808 34 H 4.067907 3.300848 3.916562 11.132207 2.193589 35 H 2.788838 5.287387 7.161663 9.302571 2.828824 36 H 4.057101 5.499156 6.959189 11.051062 2.764484 37 H 3.250458 6.381108 7.969305 10.119617 3.498866 38 H 3.788910 1.921113 4.050896 9.739322 1.932030 39 H 5.268636 3.537999 4.939613 11.520405 2.709143 40 H 7.581020 6.051586 5.757983 15.063243 4.726869 41 H 7.571758 5.289485 5.822743 13.982242 4.712028 42 H 6.410501 3.226026 2.152651 12.919184 4.004111 43 H 3.358015 7.318728 8.674585 7.741256 5.824139 44 H 7.105967 2.102384 2.149524 11.944698 4.950608 45 H 4.108460 8.207519 9.828139 5.631447 7.095221 46 H 2.446426 5.909973 8.071761 5.650440 4.878514 47 H 5.844301 9.637772 11.410761 3.492092 8.893830 48 H 4.842047 7.791415 9.956006 3.492745 7.269631 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571907 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579228 7.045048 5.325978 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680409 8.326428 6.619282 4.728364 27 C 5.218688 5.878899 7.078304 5.346746 4.120639 28 C 7.360435 7.819846 9.434187 7.689394 5.975594 29 C 6.581059 7.144639 8.348159 6.620520 5.505770 30 C 7.542274 8.027871 9.448885 7.694527 6.305335 31 C 8.916430 9.353234 10.749405 8.998850 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615871 43 H 4.944812 5.449410 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979245 45 H 6.356977 6.821975 8.582137 6.943230 4.859594 46 H 4.565196 5.319152 6.248876 4.562754 3.713250 47 H 8.300200 8.702559 10.410477 8.673888 6.872183 48 H 7.043916 7.602947 8.608989 6.935637 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286223 6.826508 4.501793 4.967783 22 C 6.654404 7.289133 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797220 1.469654 9.267080 9.165122 25 C 4.877422 4.314685 7.252679 5.542760 5.040443 26 C 9.117278 9.143843 2.509713 10.483649 10.510481 27 C 8.133870 7.595235 2.481094 9.430995 8.962475 28 C 10.316541 10.141572 3.778457 11.674539 11.520303 29 C 9.454915 8.764030 3.760549 10.735070 10.120853 30 C 10.473371 9.976690 4.270776 11.794207 11.348869 31 C 11.819967 11.195617 5.699072 13.126099 12.557721 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988456 36 H 3.346990 3.002520 5.342229 4.128558 3.842475 37 H 4.527346 4.630582 4.294438 5.488990 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781614 7.099771 4.361677 5.342917 43 H 7.572970 8.328513 2.219775 8.915373 9.581943 44 H 5.763278 4.862502 7.957088 6.323618 5.493070 45 H 9.229258 9.525610 2.744174 10.600419 10.868403 46 H 7.384634 6.650064 2.668756 8.634096 8.002293 47 H 11.240560 11.164888 4.653918 12.608468 12.543408 48 H 9.804351 8.857205 4.628125 11.028196 10.178699 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829455 2.537077 9.800740 0.000000 25 C 2.089262 7.654317 5.589873 7.957163 0.000000 26 C 8.832780 3.023225 11.093421 1.402930 9.031029 27 C 8.047347 3.775617 9.772199 1.402359 7.829074 28 C 9.883711 4.406632 12.200188 2.424391 9.869772 29 C 9.185767 4.956929 11.006863 2.425270 8.778191 30 C 10.048569 5.215271 12.166157 2.801318 9.758588 31 C 11.280631 6.619936 13.437482 4.229631 10.842352 32 H 4.931893 4.210329 4.841154 5.685563 6.023752 33 H 3.201079 3.814183 6.125397 4.662877 3.870505 34 H 2.644239 4.596456 5.107483 6.057194 4.134350 35 H 6.395063 4.866623 5.723293 4.890091 6.515650 36 H 6.130174 5.780576 4.312120 6.390239 6.560754 37 H 6.992284 4.638619 5.929273 5.349261 7.579683 38 H 3.676277 5.656411 5.115816 5.627087 3.138940 39 H 4.673786 7.271880 3.372226 7.419977 4.258827 40 H 5.013293 8.508957 2.162165 9.982548 6.291771 41 H 5.752781 9.428330 2.144642 9.837119 5.505500 42 H 1.081205 6.933265 5.137601 8.217385 3.149046 43 H 7.602576 1.080620 9.816389 2.947119 8.460712 44 H 3.135031 8.473578 6.176473 8.521355 1.081467 45 H 8.944314 2.725136 11.329618 2.165027 9.367707 46 H 7.483503 4.041560 8.876588 2.146432 7.166083 47 H 10.711993 5.065679 13.185177 3.407463 10.756214 48 H 9.546043 5.899337 11.167639 3.408631 8.920489 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702578 5.025416 6.817165 6.259766 7.062584 34 H 7.053627 6.555545 8.283037 7.862029 8.645604 35 H 6.244828 4.653630 7.180611 5.842795 7.012830 36 H 7.699452 6.337529 8.754496 7.578670 8.706210 37 H 6.537395 5.502646 7.626079 6.756077 7.725663 38 H 6.922982 5.327145 7.787112 6.403054 7.564524 39 H 8.795964 7.039744 9.685868 8.116166 9.387700 40 H 11.140773 10.253866 12.380375 11.585386 12.589252 41 H 11.208763 9.502713 12.145384 10.583300 11.865240 42 H 9.154053 8.591993 10.284716 9.786152 10.577723 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592889 8.246384 10.320243 9.076097 10.086506 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382901 3.255848 0.000000 34 H 10.009825 2.600637 1.779359 0.000000 35 H 8.253065 3.058782 4.262313 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522287 1.776201 37 H 9.031919 2.474114 4.856189 4.871233 1.774238 38 H 8.735354 4.031689 2.595585 3.460929 3.485532 39 H 10.537986 4.316352 4.524812 4.583188 3.536932 40 H 13.947811 4.492463 6.144168 4.647941 6.436518 41 H 13.011051 5.802910 6.595920 6.117684 5.550422 42 H 11.855643 4.892665 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653872 5.377228 5.923067 44 H 11.074484 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841227 5.856639 7.034476 6.728127 46 H 4.595268 5.568567 4.592340 6.086616 3.763729 47 H 2.674670 8.952494 7.678843 9.101159 8.210634 48 H 2.674656 8.044178 6.784471 8.412370 6.042113 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407472 0.000000 40 H 4.931359 6.133360 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344428 4.653011 43 H 6.815865 5.598934 6.651004 8.332534 9.348819 44 H 7.244218 8.325857 3.662485 4.640542 7.107503 45 H 8.026953 6.782023 7.417700 9.289825 11.168921 46 H 5.484496 4.851529 4.468765 6.039672 9.508440 47 H 9.750027 8.557638 8.798350 10.735798 13.276504 48 H 7.809875 7.144127 6.524165 8.104388 11.935753 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473566 7.597258 0.000000 44 H 5.767382 4.166331 9.282269 0.000000 45 H 11.639424 9.143791 2.246339 10.010969 0.000000 46 H 8.494625 8.087836 4.795980 7.560177 4.296988 47 H 13.190850 11.066368 4.697616 11.212182 2.451832 48 H 10.536116 10.232494 6.345081 9.104514 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972026892 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000482 -0.000002899 -0.000001952 2 9 0.000000287 -0.000002221 -0.000000726 3 9 -0.000000202 0.000001155 -0.000000211 4 8 -0.000000195 0.000001363 0.000000553 5 7 -0.000000129 -0.000000950 0.000002784 6 7 0.000000097 -0.000000155 -0.000001285 7 7 -0.000000248 0.000000099 0.000003622 8 7 -0.000000189 -0.000001062 0.000004880 9 7 -0.000000316 0.000002468 -0.000000013 10 6 -0.000000101 -0.000000006 0.000000163 11 6 0.000000079 -0.000000328 -0.000001578 12 6 0.000000048 -0.000001210 0.000001205 13 6 -0.000000148 0.000000287 -0.000000037 14 6 0.000000034 0.000001000 -0.000002646 15 6 0.000000201 -0.000000995 -0.000001523 16 6 0.000000207 -0.000000758 -0.000000513 17 6 -0.000000084 0.000001749 0.000000510 18 6 0.000000199 -0.000001055 -0.000001298 19 6 0.000000149 -0.000000564 -0.000000389 20 6 -0.000000245 0.000002088 0.000000188 21 6 0.000000243 -0.000002011 0.000003447 22 6 0.000000397 -0.000002569 -0.000001706 23 6 -0.000000103 0.000000880 -0.000000062 24 6 0.000000100 -0.000000320 -0.000001080 25 6 -0.000000339 0.000000271 0.000004668 26 6 0.000000217 -0.000001125 -0.000001185 27 6 -0.000000114 0.000001235 -0.000000720 28 6 0.000000093 -0.000000420 -0.000000917 29 6 -0.000000206 0.000001958 -0.000000413 30 6 -0.000000105 0.000001133 -0.000000506 31 6 -0.000000163 0.000001881 -0.000000281 32 1 0.000000297 -0.000001291 -0.000001987 33 1 0.000000073 -0.000001410 0.000001335 34 1 0.000000268 -0.000002355 0.000000764 35 1 -0.000000098 0.000001919 -0.000002250 36 1 0.000000001 0.000001432 -0.000002686 37 1 0.000000146 0.000000665 -0.000003802 38 1 -0.000000245 0.000001390 0.000001654 39 1 -0.000000372 0.000002657 0.000000590 40 1 0.000000208 -0.000001475 -0.000000765 41 1 -0.000000429 0.000003197 0.000000478 42 1 0.000000158 -0.000002866 0.000003136 43 1 0.000000516 -0.000003465 -0.000001855 44 1 -0.000000455 0.000001045 0.000005606 45 1 0.000000366 -0.000002340 -0.000001459 46 1 -0.000000192 0.000001867 -0.000000608 47 1 0.000000179 -0.000001062 -0.000000995 48 1 -0.000000368 0.000003171 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001525 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 0.000000031 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 Trust test= 0.00D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-1.12883561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231673D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10536 D9 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 -0.98478 D11 1.10153 0.00000 0.00000 0.00001 0.00001 1.10153 D12 -3.12226 0.00000 0.00000 0.00001 0.00001 -3.12225 D13 2.11189 0.00000 0.00000 0.00001 0.00001 2.11190 D14 -2.08498 0.00000 0.00000 0.00001 0.00001 -2.08497 D15 -0.02558 0.00000 0.00000 0.00001 0.00001 -0.02557 D16 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13755 0.00000 0.00000 0.00000 0.00000 -3.13755 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92398 0.00000 0.00000 0.00001 0.00001 -0.92398 D31 1.24452 0.00000 0.00000 0.00001 0.00001 1.24453 D32 -2.99043 0.00000 0.00000 0.00001 0.00001 -2.99042 D33 -2.99451 0.00000 0.00000 0.00001 0.00001 -2.99450 D34 -0.82601 0.00000 0.00000 0.00001 0.00001 -0.82600 D35 1.22223 0.00000 0.00000 0.00001 0.00001 1.22224 D36 1.17262 0.00000 0.00000 0.00001 0.00001 1.17263 D37 -2.94206 0.00000 0.00000 0.00001 0.00001 -2.94205 D38 -0.89382 -0.00000 0.00000 0.00001 0.00001 -0.89381 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01066 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98605 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 -0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91790 0.00000 0.00000 0.00002 0.00002 1.91792 D64 -1.25099 0.00000 0.00000 0.00002 0.00002 -1.25098 D65 -2.18513 0.00000 0.00000 0.00002 0.00002 -2.18511 D66 0.92916 0.00000 0.00000 0.00002 0.00002 0.92918 D67 -0.12001 0.00000 0.00000 0.00002 0.00002 -0.11999 D68 2.99428 0.00000 0.00000 0.00002 0.00002 2.99430 D69 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11890 -0.00000 0.00000 0.00001 0.00001 -3.11889 D90 0.02294 -0.00000 0.00000 0.00001 0.00001 0.02296 D91 0.02155 -0.00000 0.00000 0.00001 0.00001 0.02156 D92 -3.11980 0.00000 0.00000 0.00002 0.00002 -3.11978 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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=-4.546163D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701442 2.561186 2 9 0 -3.564261 -1.136259 1.728163 3 9 0 -6.998742 -1.092903 -1.443891 4 8 0 -0.864812 0.296714 -1.249759 5 7 0 -2.135853 2.031927 0.742644 6 7 0 1.551012 -1.019921 0.226962 7 7 0 -1.833829 2.740122 -0.365752 8 7 0 -3.515626 3.729812 0.759716 9 7 0 8.659635 0.911038 -1.678074 10 6 0 -1.554958 -0.206896 -0.135101 11 6 0 -0.884072 -1.560092 0.255045 12 6 0 -1.434230 0.798754 1.032627 13 6 0 -3.029957 -0.450578 -0.476174 14 6 0 -0.801555 -2.504418 -0.945371 15 6 0 0.479736 -1.381728 0.865177 16 6 0 -3.962326 -0.899050 0.459815 17 6 0 -3.507839 -0.232077 -1.769783 18 6 0 2.650974 -0.965577 1.052783 19 6 0 -5.296984 -1.122440 0.166643 20 6 0 -4.838935 -0.442369 -2.115204 21 6 0 -3.140084 2.632451 1.397401 22 6 0 2.402166 -1.304334 2.359820 23 6 0 -5.712425 -0.884541 -1.134612 24 6 0 3.947825 -0.566673 0.488041 25 6 0 -2.691132 3.746053 -0.312379 26 6 0 5.110766 -0.517962 1.271243 27 6 0 4.033784 -0.223725 -0.869018 28 6 0 6.322874 -0.138974 0.720185 29 6 0 5.241032 0.156781 -1.431899 30 6 0 6.395006 0.201359 -0.638376 31 6 0 7.643397 0.592599 -1.211554 32 1 0 -1.525333 -2.012137 1.017946 33 1 0 -0.377078 1.029823 1.186978 34 1 0 -1.850437 0.392211 1.954299 35 1 0 -0.146625 -2.086760 -1.711476 36 1 0 -1.792545 -2.664985 -1.377566 37 1 0 -0.401316 -3.472365 -0.632981 38 1 0 -1.066610 1.250573 -1.305588 39 1 0 -2.801709 0.105692 -2.519919 40 1 0 -5.984016 -1.469487 0.929131 41 1 0 -5.197479 -0.269628 -3.123632 42 1 0 -3.552754 2.246344 2.319154 43 1 0 3.084784 -1.344117 3.196592 44 1 0 -2.712535 4.514134 -1.073407 45 1 0 5.075976 -0.779159 2.323652 46 1 0 3.135619 -0.260063 -1.474988 47 1 0 7.215960 -0.105174 1.334868 48 1 0 5.296477 0.420261 -2.482795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744353 4.675411 0.000000 4 O 4.596257 4.267138 6.292363 0.000000 5 N 5.057363 3.612340 6.180064 2.931925 0.000000 6 N 2.560017 5.332276 8.711795 3.122569 4.813801 7 N 5.913872 4.733414 6.521564 2.773212 1.349556 8 N 7.137558 4.961744 6.344017 4.780268 2.187893 9 N 9.346056 12.853697 15.787825 9.553844 11.120200 10 C 3.849593 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087576 6.363477 2.390091 3.835012 12 C 3.655281 2.960588 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906505 14 C 3.917906 4.080710 6.375424 2.818333 5.020775 15 C 1.747011 4.142332 7.832168 3.016277 4.302251 16 C 5.222216 1.350345 3.589080 3.734581 3.465058 17 C 6.249070 3.613358 3.610213 2.745112 3.649706 18 C 2.535367 6.254152 9.968281 4.388146 5.656406 19 C 6.530138 2.332566 2.343219 4.864601 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647159 21 C 5.939249 3.806903 6.069633 4.199999 1.340826 22 C 1.710502 6.002124 10.143471 5.124993 5.859993 23 C 7.489814 3.587959 1.339283 4.990789 4.982143 24 C 3.975889 7.635036 11.128190 5.189109 6.620324 25 C 7.055373 5.363127 6.576573 4.013983 2.087974 26 C 4.698444 8.709028 12.423474 6.536565 7.700314 27 C 4.972831 8.081359 11.081632 4.940856 6.763863 28 C 6.072932 9.988295 13.529917 7.465475 8.732890 29 C 6.289788 9.444106 12.303411 6.110162 7.916012 30 C 6.761423 10.323601 13.480225 7.286140 8.833672 31 C 8.185746 11.715054 14.740663 8.513437 10.075926 32 H 2.767331 2.329979 6.071560 3.302964 4.099145 33 H 3.258831 3.891392 7.434640 2.590949 2.072422 34 H 3.393706 2.307499 6.344943 3.353590 2.058698 35 H 4.382827 4.941134 6.928987 2.531783 5.190695 36 H 4.786430 3.888642 5.438781 3.106234 5.164701 37 H 3.829602 4.586569 7.060131 3.847233 5.932807 38 H 5.193139 4.597704 6.379749 0.976568 2.439068 39 H 6.457745 4.491117 4.495504 2.324084 3.846826 40 H 6.933459 2.569963 2.608202 5.837233 5.206058 41 H 8.351481 5.192145 2.596895 4.754382 5.442316 42 H 5.844886 3.433861 6.098025 4.874754 2.130485 43 H 2.445343 6.812437 11.102914 6.169414 6.683905 44 H 7.989816 6.364053 7.067367 4.607799 3.129210 45 H 4.428956 8.668092 12.652732 7.015677 7.900143 46 H 4.904737 7.477720 10.168572 4.045265 6.161130 47 H 6.771442 10.836557 14.517398 8.493567 9.611157 48 H 7.113937 9.933157 12.431468 6.284673 8.260778 6 7 8 9 10 6 N 0.000000 7 N 5.093759 0.000000 8 N 6.965243 2.252688 0.000000 9 N 7.608566 10.732219 12.732843 0.000000 10 C 3.230967 2.969155 4.488049 10.390787 0.000000 11 C 2.494436 4.447389 5.929827 10.046183 1.559949 12 C 3.587248 2.425707 3.605244 10.452111 1.545800 13 C 4.669457 3.409323 4.386223 11.829840 1.533406 14 C 3.018720 5.376500 7.009931 10.085451 2.550052 15 C 1.298405 4.884405 6.488596 8.867674 2.553579 16 C 5.519577 4.296003 4.660026 12.929072 2.574573 17 C 5.495422 3.688845 4.700530 12.221397 2.546873 18 C 1.376535 5.988147 7.756257 6.861725 4.435823 19 C 6.849029 5.215005 5.202818 14.224107 3.864199 20 C 6.830134 4.713756 5.236736 13.573289 3.841973 21 C 6.059384 2.196953 1.323584 12.314836 3.594869 22 C 2.313965 6.459877 7.932415 7.769709 4.804980 23 C 7.391193 5.364032 5.450381 14.493984 4.329291 24 C 2.453224 6.715011 8.616071 5.392294 5.549627 25 C 6.403216 1.322767 1.352568 11.778894 4.116809 26 C 3.743572 7.843613 9.629116 4.830630 6.819563 27 C 2.828295 6.592916 8.676221 4.831228 5.636750 28 C 4.877499 8.717812 10.571903 3.509220 7.924415 29 C 4.213394 7.606837 9.708181 3.509467 6.928161 30 C 5.069971 8.615879 10.612505 2.590977 7.976333 31 C 6.464263 9.754232 11.758052 1.162663 9.295573 32 H 3.327769 4.959210 6.082592 10.933757 2.142264 33 H 2.973317 2.730973 4.162087 9.480761 2.159807 34 H 4.067883 3.300848 3.916562 11.132158 2.193589 35 H 2.788846 5.287383 7.161666 9.302587 2.828824 36 H 4.057107 5.499151 6.959196 11.051077 2.764483 37 H 3.250473 6.381105 7.969308 10.119649 3.498866 38 H 3.788904 1.921113 4.050899 9.739295 1.932030 39 H 5.268637 3.538001 4.939628 11.520403 2.709143 40 H 7.581016 6.051578 5.757983 15.063232 4.726869 41 H 7.571760 5.289484 5.822760 13.982246 4.712028 42 H 6.410474 3.226026 2.152651 12.919107 4.004116 43 H 3.358015 7.318747 8.674591 7.741257 5.824145 44 H 7.105952 2.102384 2.149524 11.944630 4.950608 45 H 4.108460 8.207535 9.828139 5.631447 7.095226 46 H 2.446425 5.909900 8.071682 5.650440 4.878486 47 H 5.844300 9.637763 11.410733 3.492092 8.893826 48 H 4.842046 7.791334 9.955910 3.492745 7.269604 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870944 2.486006 0.000000 16 C 3.155084 3.098697 1.395176 3.813427 4.486559 17 C 3.570393 3.635378 1.396259 3.628659 4.915838 18 C 3.672382 4.449962 5.905583 4.275583 2.218705 19 C 4.435442 4.400202 2.450311 4.832735 5.824575 20 C 4.744294 4.800130 2.441083 4.681986 6.168738 21 C 4.896120 2.530898 3.609360 6.111034 5.431390 22 C 3.910863 4.571909 6.187061 4.756923 2.436326 23 C 5.069567 5.082653 2.795979 5.174597 6.526041 24 C 4.938461 5.579201 7.045043 5.325987 3.582483 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680393 8.326426 6.619285 4.728363 27 C 5.218688 5.878851 7.078292 5.346765 4.120638 28 C 7.360435 7.819822 9.434183 7.689401 5.975593 29 C 6.581059 7.144588 8.348146 6.620540 5.505770 30 C 7.542274 8.027831 9.448876 7.694541 6.305335 31 C 8.916430 9.353190 10.749394 8.998866 7.715492 32 H 1.094339 2.812406 2.633393 2.149607 2.107381 33 H 2.798786 1.093063 3.463441 4.149452 2.579392 34 H 2.762755 1.089947 2.829975 4.230686 3.124541 35 H 2.165274 4.185000 3.537889 1.091003 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440916 37 H 2.162968 4.699322 4.008184 1.093023 2.718731 38 H 3.220052 2.409676 2.727008 3.781530 3.745986 39 H 3.761993 3.869227 2.130359 3.645887 4.943599 40 H 5.145098 5.084898 3.426299 5.607383 6.464665 41 H 5.629052 5.707712 3.426358 5.391035 7.026957 42 H 5.086390 2.870333 3.919256 6.387172 5.615864 43 H 4.944812 5.449416 7.188719 5.797050 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979247 45 H 6.356977 6.821974 8.582140 6.943226 4.859594 46 H 4.565195 5.319093 6.248860 4.562780 3.713249 47 H 8.300200 8.702541 10.410474 8.673892 6.872183 48 H 7.043916 7.602885 8.608971 6.935663 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640164 6.814387 0.000000 19 C 1.384617 2.782721 7.998743 0.000000 20 C 2.758210 1.391171 8.149149 2.424692 0.000000 21 C 3.745218 4.286236 6.826487 4.501798 4.967797 22 C 6.654400 7.289137 1.372955 8.007498 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917182 7.797220 1.469654 9.267074 9.165123 25 C 4.877417 4.314690 7.252670 5.542756 5.040448 26 C 9.117272 9.143846 2.509713 10.483644 10.510485 27 C 8.133857 7.595229 2.481094 9.430986 8.962472 28 C 10.316533 10.141573 3.778457 11.674532 11.520306 29 C 9.454901 8.764024 3.760549 10.735060 10.120850 30 C 10.473359 9.976687 4.270777 11.794199 11.348869 31 C 11.819953 11.195613 5.699072 13.126090 12.557720 32 H 2.736679 3.856213 4.305583 3.967572 4.822941 33 H 4.135616 4.487370 3.628875 5.466149 5.742814 34 H 2.891524 4.123772 4.787382 4.167560 5.117469 35 H 4.548047 3.839402 4.089589 5.566277 4.988465 36 H 3.347005 3.002517 5.342232 4.128574 3.842476 37 H 4.527355 4.630580 4.294446 5.488999 5.574076 38 H 4.015309 2.893670 4.928861 5.068996 4.213308 39 H 3.351918 1.084164 6.606328 3.866824 2.148128 40 H 2.152414 3.866107 8.650565 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676737 4.781631 7.099744 4.361690 5.342937 43 H 7.572965 8.328517 2.219775 8.915367 9.581944 44 H 5.763272 4.862505 7.957082 6.323611 5.493071 45 H 9.229256 9.525617 2.744174 10.600416 10.868409 46 H 7.384618 6.650054 2.668755 8.634086 8.002288 47 H 11.240553 11.164892 4.653918 12.608463 12.543412 48 H 9.804334 8.857195 4.628125 11.028185 10.178695 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039570 8.844991 0.000000 24 C 7.829418 2.537078 9.800738 0.000000 25 C 2.089262 7.654328 5.589873 7.957136 0.000000 26 C 8.832754 3.023226 11.093421 1.402929 9.031018 27 C 8.047284 3.775617 9.772195 1.402359 7.829014 28 C 9.883673 4.406633 12.200187 2.424391 9.869747 29 C 9.185694 4.956929 11.006859 2.425270 8.778121 30 C 10.048509 5.215271 12.166154 2.801318 9.758536 31 C 11.280563 6.619937 13.437479 4.229632 10.842291 32 H 4.931897 4.210328 4.841149 5.685563 6.023753 33 H 3.201077 3.814190 6.125397 4.662843 3.870506 34 H 2.644239 4.596450 5.107486 6.057163 4.134350 35 H 6.395066 4.866619 5.723306 4.890098 6.515649 36 H 6.130183 5.780573 4.312130 6.390246 6.560754 37 H 6.992287 4.638613 5.929278 5.349278 7.579683 38 H 3.676280 5.656427 5.115813 5.627081 3.138942 39 H 4.673800 7.271887 3.372226 7.419980 4.258836 40 H 5.013295 8.508949 2.162165 9.982540 6.291764 41 H 5.752797 9.428333 2.144642 9.837123 5.505507 42 H 1.081205 6.933256 5.137618 8.217343 3.149046 43 H 7.602576 1.080620 9.816386 2.947119 8.460728 44 H 3.135031 8.473593 6.176469 8.521333 1.081467 45 H 8.944309 2.725137 11.329619 2.165027 9.367719 46 H 7.483428 4.041559 8.876582 2.146432 7.166006 47 H 10.711963 5.065680 13.185176 3.407462 10.756199 48 H 9.545956 5.899337 11.167633 3.408630 8.920397 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074141 7.515959 8.388965 33 H 5.702559 5.025356 6.817136 6.259703 7.062535 34 H 7.053604 6.555498 8.283007 7.861978 8.645561 35 H 6.244830 4.653649 7.180617 5.842815 7.012843 36 H 7.699455 6.337545 8.754502 7.578688 8.706223 37 H 6.537402 5.502680 7.626092 6.756113 7.725689 38 H 6.922987 5.327115 7.787109 6.403021 7.564505 39 H 8.795971 7.039740 9.685873 8.116161 9.387700 40 H 11.140765 10.253857 12.380366 11.585375 12.589241 41 H 11.208769 9.502715 12.145391 10.583302 11.865245 42 H 9.154020 8.591928 10.284671 9.786079 10.577659 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592884 8.246326 10.320223 9.076027 10.086456 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382848 3.255854 0.000000 34 H 10.009779 2.600642 1.779359 0.000000 35 H 8.253080 3.058782 4.262304 4.741959 0.000000 36 H 9.983807 2.497217 4.715086 4.522292 1.776201 37 H 9.031948 2.474114 4.856185 4.871234 1.774238 38 H 8.735330 4.031689 2.595586 3.460930 3.485528 39 H 10.537985 4.316344 4.524813 4.583191 3.536933 40 H 13.947800 4.492462 6.144167 4.647942 6.436533 41 H 13.011055 5.802901 6.595922 6.117687 5.550430 42 H 11.855571 4.892672 3.584224 2.543385 6.828139 43 H 6.630503 5.142561 4.653884 5.377224 5.923062 44 H 11.074423 6.955244 4.764884 5.186565 7.110754 45 H 4.579416 6.841226 5.856641 7.034467 6.728123 46 H 4.595268 5.568569 4.592266 6.086561 3.763758 47 H 2.674670 8.952493 7.678822 9.101134 8.210636 48 H 2.674656 8.044180 6.784396 8.412311 6.042140 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982933 4.816758 0.000000 39 H 3.162283 4.703713 2.407472 0.000000 40 H 4.931379 6.133372 6.047610 4.950174 0.000000 41 H 4.514428 6.282041 4.762391 2.499010 4.299208 42 H 6.394156 7.165912 4.506799 5.344445 4.653021 43 H 6.815861 5.598926 6.651024 8.332542 9.348810 44 H 7.244214 8.325856 3.662487 4.640550 7.107494 45 H 8.026950 6.782018 7.417719 9.289836 11.168915 46 H 5.484518 4.851574 4.468718 6.039662 9.508430 47 H 9.750030 8.557646 8.798353 10.735806 13.276496 48 H 7.809898 7.144173 6.524117 8.104378 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217649 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767386 4.166331 9.282290 0.000000 45 H 11.639432 9.143777 2.246340 10.010987 0.000000 46 H 8.494624 8.087763 4.795979 7.560101 4.296988 47 H 13.190857 11.066329 4.697617 11.212172 2.451832 48 H 10.536115 10.232408 6.345081 9.104419 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623270 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3978137890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002904 -0.000001873 2 9 0.000000364 -0.000002244 -0.000000666 3 9 -0.000000016 0.000001173 -0.000000163 4 8 -0.000000166 0.000001368 0.000000551 5 7 0.000000010 -0.000000993 0.000002527 6 7 0.000000091 -0.000000204 -0.000001280 7 7 -0.000000195 0.000000498 0.000003309 8 7 -0.000000218 -0.000001162 0.000004848 9 7 -0.000000239 0.000002475 -0.000000061 10 6 0.000000069 0.000000131 -0.000000018 11 6 0.000000213 -0.000000446 -0.000001505 12 6 0.000000110 -0.000001416 0.000001237 13 6 0.000000140 0.000000348 0.000000106 14 6 0.000000039 0.000001026 -0.000002635 15 6 0.000000193 -0.000000953 -0.000001549 16 6 0.000000014 -0.000000859 -0.000000238 17 6 -0.000000434 0.000001785 0.000000043 18 6 0.000000259 -0.000001045 -0.000001418 19 6 0.000000010 -0.000000576 -0.000000520 20 6 -0.000000253 0.000002063 0.000000327 21 6 -0.000000235 -0.000001667 0.000003734 22 6 0.000000362 -0.000002517 -0.000001722 23 6 -0.000000119 0.000000905 -0.000000205 24 6 0.000000091 -0.000000300 -0.000001084 25 6 -0.000000110 -0.000000064 0.000004784 26 6 0.000000176 -0.000001147 -0.000001135 27 6 -0.000000086 0.000001238 -0.000000653 28 6 0.000000148 -0.000000430 -0.000000847 29 6 -0.000000261 0.000001959 -0.000000496 30 6 -0.000000134 0.000001127 -0.000000554 31 6 -0.000000251 0.000001856 -0.000000214 32 1 0.000000220 -0.000001267 -0.000001976 33 1 0.000000105 -0.000001402 0.000001324 34 1 0.000000204 -0.000002398 0.000000862 35 1 -0.000000101 0.000001915 -0.000002256 36 1 -0.000000033 0.000001429 -0.000002696 37 1 0.000000130 0.000000688 -0.000003791 38 1 -0.000000293 0.000001380 0.000001736 39 1 -0.000000351 0.000002687 0.000000623 40 1 0.000000229 -0.000001483 -0.000000751 41 1 -0.000000385 0.000003196 0.000000543 42 1 0.000000160 -0.000002945 0.000003171 43 1 0.000000511 -0.000003470 -0.000001825 44 1 -0.000000446 0.000000998 0.000005652 45 1 0.000000373 -0.000002312 -0.000001509 46 1 -0.000000173 0.000001870 -0.000000629 47 1 0.000000194 -0.000001063 -0.000000981 48 1 -0.000000366 0.000003151 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000240 RMS 0.000000047 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= 1.00D-11 DEPred=-4.55D-12 R=-2.20D+00 Trust test=-2.20D+00 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-3.02021539D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10623 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73051 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 -0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10536 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98478 -0.00000 0.00000 -0.00001 -0.00001 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0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00001 -0.00001 0.00199 D103 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D104 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14139 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00001 0.00001 0.00079 D107 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00001 0.00001 3.13974 D112 -0.00106 -0.00000 0.00000 0.00001 0.00001 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000562 0.000006 NO RMS Displacement 0.000088 0.000004 NO Predicted change in Energy=-2.142595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701369 2.561190 2 9 0 -3.564267 -1.136318 1.728134 3 9 0 -6.998721 -1.092928 -1.443950 4 8 0 -0.864811 0.296775 -1.249723 5 7 0 -2.135902 2.031925 0.742700 6 7 0 1.551025 -1.019907 0.226952 7 7 0 -1.833867 2.740152 -0.365672 8 7 0 -3.515707 3.729783 0.759783 9 7 0 8.659683 0.910893 -1.678120 10 6 0 -1.554963 -0.206870 -0.135085 11 6 0 -0.884062 -1.560066 0.255040 12 6 0 -1.434265 0.798756 1.032667 13 6 0 -3.029954 -0.450566 -0.476179 14 6 0 -0.801537 -2.504373 -0.945389 15 6 0 0.479745 -1.381694 0.865172 16 6 0 -3.962325 -0.899080 0.459789 17 6 0 -3.507829 -0.232035 -1.769786 18 6 0 2.650984 -0.965546 1.052775 19 6 0 -5.296977 -1.122484 0.166599 20 6 0 -4.838918 -0.442339 -2.115225 21 6 0 -3.140158 2.632415 1.397451 22 6 0 2.402170 -1.304268 2.359820 23 6 0 -5.712410 -0.884554 -1.134653 24 6 0 3.947841 -0.566669 0.488027 25 6 0 -2.691190 3.746065 -0.312294 26 6 0 5.110758 -0.517843 1.271258 27 6 0 4.033831 -0.223867 -0.869067 28 6 0 6.322874 -0.138893 0.720192 29 6 0 5.241087 0.156600 -1.431956 30 6 0 6.395038 0.201288 -0.638405 31 6 0 7.643438 0.592488 -1.211592 32 1 0 -1.525318 -2.012128 1.017935 33 1 0 -0.377119 1.029838 1.187036 34 1 0 -1.850478 0.392188 1.954324 35 1 0 -0.146614 -2.086697 -1.711490 36 1 0 -1.792526 -2.664946 -1.377584 37 1 0 -0.401286 -3.472320 -0.633014 38 1 0 -1.066619 1.250632 -1.305532 39 1 0 -2.801698 0.105767 -2.519907 40 1 0 -5.984010 -1.469565 0.929071 41 1 0 -5.197456 -0.269575 -3.123651 42 1 0 -3.552840 2.246276 2.319186 43 1 0 3.084786 -1.344042 3.196595 44 1 0 -2.712592 4.514163 -1.073304 45 1 0 5.075942 -0.778915 2.323697 46 1 0 3.135685 -0.260291 -1.475059 47 1 0 7.215941 -0.105004 1.334898 48 1 0 5.296557 0.419964 -2.482879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596226 4.267136 6.292365 0.000000 5 N 5.057318 3.612350 6.180061 2.931923 0.000000 6 N 2.560017 5.332289 8.711796 3.122576 4.813845 7 N 5.913820 4.733427 6.521572 2.773213 1.349556 8 N 7.137515 4.961754 6.344002 4.780263 2.187893 9 N 9.346056 12.853739 15.787835 9.553881 11.120330 10 C 3.849571 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087566 6.363476 2.390092 3.835011 12 C 3.655240 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917926 4.080684 6.375408 2.818342 5.020775 15 C 1.747011 4.142336 7.832169 3.016267 4.302256 16 C 5.222214 1.350345 3.589080 3.734581 3.465062 17 C 6.249063 3.613359 3.610212 2.745114 3.649697 18 C 2.535368 6.254168 9.968283 4.388139 5.656435 19 C 6.530141 2.332566 2.343219 4.864602 4.502730 20 C 7.395747 4.108254 2.353428 4.133874 4.647151 21 C 5.939210 3.806911 6.069616 4.199994 1.340827 22 C 1.710502 6.002133 10.143474 5.124968 5.859979 23 C 7.489816 3.587959 1.339283 4.990791 4.982140 24 C 3.975890 7.635059 11.128194 5.189116 6.620384 25 C 7.055322 5.363140 6.576574 4.013980 2.087973 26 C 4.698443 8.709036 12.423468 6.536541 7.700311 27 C 4.972834 8.081405 11.081649 4.940916 6.764022 28 C 6.072931 9.988311 13.529914 7.465466 8.732918 29 C 6.289790 9.444155 12.303429 6.110225 7.916182 30 C 6.761423 10.323636 13.480233 7.286167 8.833778 31 C 8.185746 11.715093 14.740672 8.513471 10.076047 32 H 2.767337 2.329965 6.071569 3.302965 4.099138 33 H 3.258775 3.891393 7.434638 2.590950 2.072422 34 H 3.393676 2.307502 6.344938 3.353590 2.058699 35 H 4.382845 4.941112 6.928962 2.531793 5.190700 36 H 4.786447 3.888605 5.438760 3.106250 5.164698 37 H 3.829637 4.586542 7.060118 3.847240 5.932807 38 H 5.193096 4.597707 6.379755 0.976568 2.439066 39 H 6.457734 4.491118 4.495503 2.324088 3.846813 40 H 6.933466 2.569964 2.608202 5.837234 5.206064 41 H 8.351479 5.192145 2.596894 4.754385 5.442305 42 H 5.844855 3.433864 6.097997 4.874748 2.130485 43 H 2.445342 6.812446 11.102919 6.169386 6.683886 44 H 7.989762 6.364067 7.067373 4.607797 3.129209 45 H 4.428954 8.668082 12.652717 7.015624 7.900068 46 H 4.904742 7.477782 10.168600 4.045375 6.161358 47 H 6.771440 10.836564 14.517389 8.493541 9.611146 48 H 7.113939 9.933219 12.431495 6.284767 8.261007 6 7 8 9 10 6 N 0.000000 7 N 5.093794 0.000000 8 N 6.965288 2.252689 0.000000 9 N 7.608568 10.732348 12.733014 0.000000 10 C 3.230984 2.969158 4.488045 10.390830 0.000000 11 C 2.494435 4.447391 5.929824 10.046184 1.559950 12 C 3.587293 2.425706 3.605244 10.452211 1.545800 13 C 4.669466 3.409328 4.386214 11.829871 1.533406 14 C 3.018703 5.376507 7.009924 10.085416 2.550052 15 C 1.298405 4.884403 6.488601 8.867676 2.553579 16 C 5.519587 4.296014 4.660026 12.929105 2.574572 17 C 5.495426 3.688845 4.700509 12.221417 2.546874 18 C 1.376536 5.988161 7.756290 6.861725 4.435830 19 C 6.849035 5.215016 5.202814 14.224133 3.864198 20 C 6.830135 4.713758 5.236712 13.573302 3.841973 21 C 6.059432 2.196954 1.323584 12.314992 3.594864 22 C 2.313965 6.459849 7.932406 7.769708 4.804970 23 C 7.391195 5.364040 5.450367 14.494000 4.329291 24 C 2.453225 6.715058 8.616142 5.392294 5.549646 25 C 6.403254 1.322767 1.352569 11.779049 4.116808 26 C 3.743574 7.843589 9.629115 4.830630 6.819556 27 C 2.828297 6.593079 8.676406 4.831227 5.636811 28 C 4.877501 8.717822 10.571939 3.509220 7.924420 29 C 4.213396 7.607015 9.708388 3.509466 6.928223 30 C 5.069973 8.615979 10.612638 2.590977 7.976368 31 C 6.464265 9.754350 11.758208 1.162663 9.295613 32 H 3.327768 4.959208 6.082585 10.933755 2.142263 33 H 2.973375 2.730969 4.162089 9.480878 2.159808 34 H 4.067929 3.300848 3.916562 11.132259 2.193589 35 H 2.788831 5.287393 7.161663 9.302555 2.828825 36 H 4.057095 5.499159 6.959184 11.051046 2.764485 37 H 3.250444 6.381110 7.969302 10.119583 3.498866 38 H 3.788920 1.921113 4.050895 9.739363 1.932030 39 H 5.268640 3.537995 4.939601 11.520421 2.709144 40 H 7.581023 6.051592 5.757985 15.063259 4.726868 41 H 7.571759 5.289483 5.822731 13.982252 4.712028 42 H 6.410525 3.226026 2.152651 12.919265 4.004108 43 H 3.358015 7.318711 8.674575 7.741257 5.824132 44 H 7.105985 2.102384 2.149524 11.944790 4.950608 45 H 4.108462 8.207436 9.828053 5.631446 7.095192 46 H 2.446427 5.910147 8.071940 5.650439 4.878582 47 H 5.844302 9.637732 11.410724 3.492093 8.893817 48 H 4.842048 7.791584 9.956192 3.492745 7.269689 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066615 0.000000 15 C 1.504675 2.906175 3.870945 2.486006 0.000000 16 C 3.155079 3.098698 1.395176 3.813407 4.486562 17 C 3.570398 3.635374 1.396259 3.628659 4.915838 18 C 3.672382 4.449991 5.905588 4.275576 2.218705 19 C 4.435438 4.400202 2.450311 4.832713 5.824578 20 C 4.744297 4.800125 2.441084 4.681981 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431399 22 C 3.910863 4.571901 6.187057 4.756931 2.436326 23 C 5.069566 5.082650 2.795979 5.174583 6.526042 24 C 4.938462 5.579255 7.045055 5.325972 3.582484 25 C 5.634057 3.474968 4.213470 6.560455 6.142896 26 C 6.169019 6.680396 8.326420 6.619295 4.728364 27 C 5.218689 5.878981 7.078334 5.346711 4.120640 28 C 7.360437 7.819849 9.434185 7.689401 5.975595 29 C 6.581060 7.144722 8.348191 6.620486 5.505772 30 C 7.542275 8.027916 9.448900 7.694513 6.305337 31 C 8.916432 9.353284 10.749423 8.998834 7.715493 32 H 1.094339 2.812397 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463440 4.149460 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124556 35 H 2.165275 4.185007 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692069 1.092994 3.440916 37 H 2.162968 4.699322 4.008178 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781539 3.745977 39 H 3.762002 3.869223 2.130359 3.645900 4.943599 40 H 5.145092 5.084899 3.426300 5.607357 6.464668 41 H 5.629057 5.707707 3.426358 5.391035 7.026957 42 H 5.086385 2.870332 3.919238 6.387158 5.615876 43 H 4.944812 5.449402 7.188714 5.797060 3.496167 44 H 6.481071 4.457968 5.010570 7.275187 6.979244 45 H 6.356979 6.821920 8.582114 6.943262 4.859595 46 H 4.565197 5.319277 6.248926 4.562694 3.713252 47 H 8.300202 8.702539 10.410465 8.673906 6.872184 48 H 7.043917 7.603059 8.609034 6.935587 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814387 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286215 6.826525 4.501791 4.967774 22 C 6.654404 7.289130 1.372955 8.007504 8.555834 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917198 7.797225 1.469654 9.267087 9.165125 25 C 4.877424 4.314679 7.252690 5.542763 5.040439 26 C 9.117273 9.143833 2.509714 10.483645 10.510473 27 C 8.133897 7.595261 2.481095 9.431017 8.962495 28 C 10.316541 10.141567 3.778458 11.674538 11.520298 29 C 9.454944 8.764057 3.760550 10.735093 10.120874 30 C 10.473386 9.976701 4.270777 11.794219 11.348878 31 C 11.819984 11.195631 5.699072 13.126114 12.557732 32 H 2.736678 3.856226 4.305583 3.967575 4.822953 33 H 4.135616 4.487368 3.628910 5.466149 5.742812 34 H 2.891524 4.123768 4.787420 4.167558 5.117464 35 H 4.548026 3.839393 4.089585 5.566252 4.988450 36 H 3.346976 3.002523 5.342227 4.128543 3.842473 37 H 4.527336 4.630583 4.294433 5.488979 5.574075 38 H 4.015313 2.893672 4.928857 5.069001 4.213312 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781605 7.099790 4.361672 5.342906 43 H 7.572970 8.328509 2.219776 8.915374 9.581940 44 H 5.763282 4.862498 7.957095 6.323622 5.493066 45 H 9.229240 9.525587 2.744174 10.600403 10.868384 46 H 7.384676 6.650108 2.668757 8.634130 8.002328 47 H 11.240552 11.164875 4.653919 12.608461 12.543396 48 H 9.804390 8.857246 4.628126 11.028229 10.178733 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039553 8.844993 0.000000 24 C 7.829490 2.537077 9.800744 0.000000 25 C 2.089262 7.654304 5.589873 7.957193 0.000000 26 C 8.832762 3.023224 11.093415 1.402930 9.030999 27 C 8.047457 3.775618 9.772218 1.402359 7.829193 28 C 9.883714 4.406632 12.200185 2.424392 9.869766 29 C 9.185884 4.956929 11.006884 2.425270 8.778321 30 C 10.048634 5.215271 12.166167 2.801318 9.758654 31 C 11.280707 6.619936 13.437494 4.229632 10.842431 32 H 4.931888 4.210330 4.841157 5.685562 6.023749 33 H 3.201080 3.814174 6.125396 4.662909 3.870504 34 H 2.644239 4.596456 5.107482 6.057222 4.134350 35 H 6.395064 4.866627 5.723283 4.890085 6.515653 36 H 6.130168 5.780580 4.312111 6.390233 6.560754 37 H 6.992281 4.638628 5.929267 5.349248 7.579683 38 H 3.676276 5.656396 5.115818 5.627099 3.138939 39 H 4.673777 7.271875 3.372226 7.419981 4.258818 40 H 5.013293 8.508959 2.162165 9.982555 6.291776 41 H 5.752771 9.428327 2.144642 9.837121 5.505493 42 H 1.081205 6.933264 5.137591 8.217421 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460696 44 H 3.135031 8.473563 6.176474 8.521383 1.081467 45 H 8.944239 2.725135 11.329602 2.165028 9.367616 46 H 7.483666 4.041562 8.876619 2.146432 7.166266 47 H 10.711964 5.065678 13.185167 3.407463 10.756171 48 H 9.546207 5.899338 11.167669 3.408631 8.920678 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806950 6.137001 8.074142 7.515955 8.388964 33 H 5.702562 5.025516 6.817168 6.259864 7.062637 34 H 7.053620 6.555620 8.283044 7.862105 8.645648 35 H 6.244843 4.653594 7.180620 5.842761 7.012817 36 H 7.699464 6.337498 8.754503 7.578640 8.706198 37 H 6.537417 5.502584 7.626089 6.756016 7.725636 38 H 6.922958 5.327217 7.787101 6.403128 7.564556 39 H 8.795953 7.039772 9.685862 8.116195 9.387712 40 H 11.140770 10.253887 12.380376 11.585407 12.589264 41 H 11.208753 9.502731 12.145378 10.583319 11.865247 42 H 9.154040 8.592097 10.284724 9.786264 10.577788 43 H 2.914462 4.322625 4.250903 5.322127 5.296512 44 H 9.592855 8.246506 10.320233 9.076233 10.086573 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382960 3.255843 0.000000 34 H 10.009874 2.600632 1.779359 0.000000 35 H 8.253050 3.058782 4.262321 4.741964 0.000000 36 H 9.983779 2.497215 4.715091 4.522282 1.776201 37 H 9.031888 2.474114 4.856191 4.871231 1.774238 38 H 8.735391 4.031688 2.595584 3.460929 3.485538 39 H 10.538000 4.316359 4.524811 4.583187 3.536935 40 H 13.947825 4.492462 6.144168 4.647941 6.436506 41 H 13.011060 5.802916 6.595919 6.117681 5.550418 42 H 11.855717 4.892658 3.584228 2.543384 6.828132 43 H 6.630503 5.142562 4.653860 5.377226 5.923072 44 H 11.074566 6.955241 4.764881 5.186565 7.110759 45 H 4.579416 6.841232 5.856574 7.034431 6.728159 46 H 4.595267 5.568563 4.592491 6.086725 3.763662 47 H 2.674670 8.952496 7.678821 9.101145 8.210652 48 H 2.674656 8.044175 6.784602 8.412471 6.042061 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982949 4.816765 0.000000 39 H 3.162306 4.703727 2.407472 0.000000 40 H 4.931342 6.133346 6.047616 4.950174 0.000000 41 H 4.514433 6.282045 4.762394 2.499009 4.299208 42 H 6.394131 7.165899 4.506793 5.344418 4.653008 43 H 6.815869 5.598943 6.650988 8.332528 9.348822 44 H 7.244219 8.325857 3.662485 4.640534 7.107509 45 H 8.026982 6.782079 7.417642 9.289799 11.168909 46 H 5.484444 4.851426 4.468891 6.039721 9.508471 47 H 9.750043 8.557666 8.798319 10.735783 13.276499 48 H 7.809830 7.144039 6.524275 8.104433 11.935783 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473562 7.597256 0.000000 44 H 5.767376 4.166331 9.282251 0.000000 45 H 11.639404 9.143724 2.246335 10.010872 0.000000 46 H 8.494656 8.087987 4.795983 7.560368 4.296989 47 H 13.190837 11.066344 4.697614 11.212132 2.451831 48 H 10.536146 10.232647 6.345083 9.104715 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3963020241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000004 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2517 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 Conv=0.24D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000330 -0.000002816 -0.000002098 2 9 0.000000204 -0.000002237 -0.000000624 3 9 -0.000000137 0.000001161 -0.000000179 4 8 -0.000000256 0.000001187 0.000000591 5 7 -0.000000008 -0.000001075 0.000003029 6 7 0.000000027 -0.000000178 -0.000001129 7 7 -0.000000336 0.000000304 0.000003449 8 7 0.000000154 -0.000001221 0.000004830 9 7 -0.000000430 0.000002422 0.000000054 10 6 0.000000121 -0.000000162 0.000000197 11 6 0.000000106 -0.000000292 -0.000001624 12 6 0.000000176 -0.000001248 0.000001139 13 6 -0.000000126 0.000000402 -0.000000297 14 6 0.000000043 0.000000949 -0.000002675 15 6 0.000000312 -0.000000988 -0.000001541 16 6 0.000000087 -0.000000830 -0.000000340 17 6 -0.000000142 0.000001782 0.000000458 18 6 0.000000063 -0.000001011 -0.000001372 19 6 0.000000070 -0.000000541 -0.000000494 20 6 -0.000000337 0.000002018 0.000000329 21 6 -0.000000052 -0.000001827 0.000003337 22 6 0.000000543 -0.000002619 -0.000001634 23 6 -0.000000036 0.000000916 -0.000000170 24 6 0.000000207 -0.000000328 -0.000001042 25 6 -0.000000512 0.000000326 0.000004738 26 6 0.000000166 -0.000001092 -0.000001303 27 6 -0.000000143 0.000001240 -0.000000752 28 6 -0.000000063 -0.000000422 -0.000001031 29 6 -0.000000090 0.000001942 -0.000000201 30 6 -0.000000034 0.000001140 -0.000000585 31 6 -0.000000096 0.000001924 -0.000000343 32 1 0.000000331 -0.000001325 -0.000001958 33 1 0.000000111 -0.000001386 0.000001349 34 1 0.000000205 -0.000002379 0.000000791 35 1 -0.000000095 0.000001957 -0.000002236 36 1 -0.000000009 0.000001435 -0.000002687 37 1 0.000000153 0.000000669 -0.000003821 38 1 -0.000000269 0.000001484 0.000001645 39 1 -0.000000285 0.000002658 0.000000627 40 1 0.000000240 -0.000001479 -0.000000754 41 1 -0.000000417 0.000003196 0.000000512 42 1 0.000000142 -0.000002857 0.000003135 43 1 0.000000617 -0.000003433 -0.000001852 44 1 -0.000000457 0.000001052 0.000005617 45 1 0.000000286 -0.000002402 -0.000001369 46 1 -0.000000206 0.000001877 -0.000000578 47 1 0.000000205 -0.000001063 -0.000001007 48 1 -0.000000361 0.000003172 -0.000000134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000063 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= 5.91D-12 DEPred=-2.14D-11 R=-2.76D-01 Trust test=-2.76D-01 RLast= 2.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-3.88740182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45088 0.54912 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 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2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.563761D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701386 2.561194 2 9 0 -3.564268 -1.136294 1.728146 3 9 0 -6.998726 -1.092923 -1.443932 4 8 0 -0.864810 0.296751 -1.249734 5 7 0 -2.135887 2.031927 0.742677 6 7 0 1.551021 -1.019911 0.226958 7 7 0 -1.833854 2.740141 -0.365704 8 7 0 -3.515682 3.729793 0.759751 9 7 0 8.659665 0.910943 -1.678107 10 6 0 -1.554961 -0.206880 -0.135089 11 6 0 -0.884065 -1.560074 0.255047 12 6 0 -1.434254 0.798758 1.032653 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801542 -2.504391 -0.945377 15 6 0 0.479742 -1.381703 0.865178 16 6 0 -3.962326 -0.899070 0.459798 17 6 0 -3.507830 -0.232054 -1.769785 18 6 0 2.650981 -0.965554 1.052780 19 6 0 -5.296979 -1.122468 0.166614 20 6 0 -4.838922 -0.442354 -2.115219 21 6 0 -3.140136 2.632429 1.397427 22 6 0 2.402170 -1.304284 2.359823 23 6 0 -5.712414 -0.884553 -1.134640 24 6 0 3.947836 -0.566670 0.488032 25 6 0 -2.691170 3.746060 -0.312331 26 6 0 5.110767 -0.517910 1.271246 27 6 0 4.033808 -0.223793 -0.869044 28 6 0 6.322880 -0.138947 0.720182 29 6 0 5.241062 0.156688 -1.431930 30 6 0 6.395026 0.201313 -0.638396 31 6 0 7.643422 0.592526 -1.211581 32 1 0 -1.525322 -2.012130 1.017945 33 1 0 -0.377106 1.029836 1.187016 34 1 0 -1.850466 0.392199 1.954316 35 1 0 -0.146618 -2.086721 -1.711480 36 1 0 -1.792531 -2.664963 -1.377571 37 1 0 -0.401294 -3.472336 -0.632994 38 1 0 -1.066615 1.250609 -1.305552 39 1 0 -2.801699 0.105735 -2.519911 40 1 0 -5.984014 -1.469536 0.929091 41 1 0 -5.197460 -0.269600 -3.123646 42 1 0 -3.552815 2.246302 2.319168 43 1 0 3.084786 -1.344056 3.196598 44 1 0 -2.712572 4.514151 -1.073348 45 1 0 5.075965 -0.779048 2.323669 46 1 0 3.135651 -0.260167 -1.475022 47 1 0 7.215958 -0.105109 1.334874 48 1 0 5.296518 0.420112 -2.482840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596235 4.267137 6.292363 0.000000 5 N 5.057333 3.612347 6.180061 2.931923 0.000000 6 N 2.560017 5.332287 8.711795 3.122573 4.813831 7 N 5.913836 4.733423 6.521569 2.773213 1.349556 8 N 7.137530 4.961750 6.344006 4.780264 2.187893 9 N 9.346055 12.853726 15.787829 9.553866 11.120285 10 C 3.849578 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917920 4.080694 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254165 9.968282 4.388140 5.656427 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939223 3.806907 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143474 5.124976 5.859985 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128192 5.189112 6.620365 25 C 7.055339 5.363136 6.576573 4.013981 2.087973 26 C 4.698443 8.709040 12.423473 6.536554 7.700328 27 C 4.972833 8.081387 11.081638 4.940886 6.763952 28 C 6.072931 9.988312 13.529917 7.465473 8.732922 29 C 6.289789 9.444136 12.303417 6.110195 7.916110 30 C 6.761423 10.323626 13.480228 7.286156 8.833742 31 C 8.185746 11.715081 14.740666 8.513457 10.076005 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258793 3.891393 7.434638 2.590950 2.072422 34 H 3.393687 2.307501 6.344940 3.353590 2.058699 35 H 4.382839 4.941120 6.928969 2.531788 5.190698 36 H 4.786442 3.888619 5.438767 3.106245 5.164700 37 H 3.829626 4.586554 7.060123 3.847237 5.932807 38 H 5.193109 4.597706 6.379752 0.976568 2.439066 39 H 6.457737 4.491118 4.495504 2.324085 3.846817 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844867 3.433861 6.098004 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169394 6.683892 44 H 7.989779 6.364063 7.067371 4.607798 3.129209 45 H 4.428954 8.668096 12.652727 7.015651 7.900121 46 H 4.904740 7.477754 10.168582 4.045319 6.161250 47 H 6.771441 10.836571 14.517396 8.493557 9.611171 48 H 7.113938 9.933193 12.431478 6.284722 8.260905 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965273 2.252688 0.000000 9 N 7.608568 10.732302 12.732955 0.000000 10 C 3.230978 2.969158 4.488046 10.390814 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587278 2.425707 3.605244 10.452177 1.545800 13 C 4.669463 3.409327 4.386217 11.829859 1.533406 14 C 3.018708 5.376505 7.009926 10.085427 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296010 4.660025 12.929093 2.574573 17 C 5.495423 3.688846 4.700515 12.221407 2.546873 18 C 1.376535 5.988157 7.756280 6.861725 4.435828 19 C 6.849034 5.215013 5.202814 14.224123 3.864199 20 C 6.830134 4.713758 5.236719 13.573294 3.841973 21 C 6.059417 2.196954 1.323584 12.314939 3.594865 22 C 2.313965 6.459858 7.932410 7.769708 4.804973 23 C 7.391194 5.364037 5.450370 14.493992 4.329291 24 C 2.453225 6.715043 8.616119 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.778994 4.116809 26 C 3.743573 7.843613 9.629134 4.830630 6.819564 27 C 2.828296 6.593005 8.676325 4.831228 5.636783 28 C 4.877500 8.717832 10.571944 3.509220 7.924423 29 C 4.213395 7.606937 9.708300 3.509466 6.928196 30 C 5.069972 8.615943 10.612593 2.590977 7.976355 31 C 6.464264 9.754308 11.758154 1.162663 9.295598 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973356 2.730970 4.162088 9.480839 2.159808 34 H 4.067915 3.300848 3.916562 11.132226 2.193589 35 H 2.788835 5.287389 7.161663 9.302565 2.828823 36 H 4.057098 5.499158 6.959188 11.051056 2.764484 37 H 3.250452 6.381109 7.969304 10.119604 3.498866 38 H 3.788914 1.921113 4.050896 9.739337 1.932030 39 H 5.268637 3.537997 4.939610 11.520410 2.709143 40 H 7.581022 6.051587 5.757983 15.063250 4.726869 41 H 7.571758 5.289484 5.822740 13.982246 4.712028 42 H 6.410510 3.226026 2.152651 12.919213 4.004111 43 H 3.358015 7.318721 8.674581 7.741256 5.824136 44 H 7.105974 2.102384 2.149524 11.944732 4.950609 45 H 4.108460 8.207497 9.828117 5.631447 7.095213 46 H 2.446427 5.910027 8.071816 5.650440 4.878535 47 H 5.844301 9.637764 11.410755 3.492092 8.893827 48 H 4.842047 7.791470 9.956066 3.492745 7.269650 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449983 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571905 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938461 5.579238 7.045051 5.325975 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680407 8.326426 6.619284 4.728364 27 C 5.218688 5.878925 7.078314 5.346734 4.120639 28 C 7.360435 7.819850 9.434187 7.689395 5.975594 29 C 6.581059 7.144667 8.348170 6.620508 5.505771 30 C 7.542274 8.027888 9.448891 7.694522 6.305336 31 C 8.916430 9.353252 10.749412 8.998843 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919243 6.387162 5.615873 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979245 45 H 6.356977 6.821960 8.582130 6.943238 4.859594 46 H 4.565196 5.319191 6.248891 4.562736 3.713251 47 H 8.300200 8.702556 10.410474 8.673892 6.872184 48 H 7.043917 7.602983 8.609003 6.935621 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286221 6.826514 4.501791 4.967780 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797222 1.469654 9.267083 9.165123 25 C 4.877422 4.314683 7.252683 5.542760 5.040442 26 C 9.117278 9.143840 2.509713 10.483649 10.510479 27 C 8.133879 7.595243 2.481094 9.431002 8.962481 28 C 10.316542 10.141571 3.778457 11.674540 11.520302 29 C 9.454925 8.764039 3.760549 10.735078 10.120859 30 C 10.473377 9.976694 4.270777 11.794212 11.348872 31 C 11.819973 11.195622 5.699072 13.126105 12.557725 32 H 2.736681 3.856222 4.305583 3.967576 4.822951 33 H 4.135617 4.487368 3.628900 5.466149 5.742813 34 H 2.891524 4.123770 4.787409 4.167559 5.117466 35 H 4.548032 3.839393 4.089585 5.566260 4.988453 36 H 3.346986 3.002521 5.342228 4.128554 3.842474 37 H 4.527344 4.630582 4.294436 5.488988 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781612 7.099778 4.361675 5.342914 43 H 7.572970 8.328511 2.219775 8.915374 9.581942 44 H 5.763279 4.862501 7.957091 6.323618 5.493069 45 H 9.229254 9.525603 2.744174 10.600415 10.868397 46 H 7.384647 6.650077 2.668756 8.634106 8.002303 47 H 11.240559 11.164885 4.653918 12.608467 12.543404 48 H 9.804364 8.857218 4.628125 11.028207 10.178709 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829468 2.537077 9.800742 0.000000 25 C 2.089262 7.654312 5.589873 7.957174 0.000000 26 C 8.832778 3.023224 11.093420 1.402930 9.031024 27 C 8.047383 3.775618 9.772205 1.402359 7.829112 28 C 9.883716 4.406632 12.200188 2.424391 9.869775 29 C 9.185806 4.956929 11.006870 2.425270 8.778234 30 C 10.048593 5.215271 12.166161 2.801318 9.758613 31 C 11.280658 6.619936 13.437486 4.229631 10.842381 32 H 4.931892 4.210329 4.841156 5.685562 6.023751 33 H 3.201080 3.814180 6.125396 4.662889 3.870505 34 H 2.644239 4.596456 5.107483 6.057204 4.134350 35 H 6.395063 4.866624 5.723289 4.890088 6.515650 36 H 6.130172 5.780577 4.312117 6.390237 6.560755 37 H 6.992283 4.638622 5.929272 5.349255 7.579683 38 H 3.676277 5.656405 5.115816 5.627092 3.138940 39 H 4.673784 7.271878 3.372226 7.419977 4.258825 40 H 5.013292 8.508958 2.162165 9.982551 6.291771 41 H 5.752778 9.428329 2.144642 9.837119 5.505498 42 H 1.081205 6.933265 5.137598 8.217398 3.149046 43 H 7.602572 1.080620 9.816389 2.947119 8.460705 44 H 3.135031 8.473573 6.176472 8.521366 1.081467 45 H 8.944295 2.725135 11.329614 2.165027 9.367683 46 H 7.483554 4.041561 8.876597 2.146432 7.166139 47 H 10.711989 5.065679 13.185175 3.407463 10.756206 48 H 9.546096 5.899337 11.167648 3.408630 8.920549 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702576 5.025449 6.817169 6.259798 7.062603 34 H 7.053627 6.555569 8.283042 7.862054 8.645620 35 H 6.244831 4.653618 7.180612 5.842784 7.012825 36 H 7.699454 6.337519 8.754497 7.578661 8.706205 37 H 6.537399 5.502626 7.626079 6.756056 7.725652 38 H 6.922976 5.327168 7.787110 6.403078 7.564536 39 H 8.795961 7.039752 9.685866 8.116174 9.387704 40 H 11.140773 10.253874 12.380377 11.585393 12.589257 41 H 11.208760 9.502718 12.145382 10.583306 11.865242 42 H 9.154052 8.592027 10.284723 9.786189 10.577747 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592883 8.246424 10.320245 9.076142 10.086531 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382922 3.255847 0.000000 34 H 10.009843 2.600636 1.779359 0.000000 35 H 8.253059 3.058782 4.262315 4.741962 0.000000 36 H 9.983787 2.497216 4.715090 4.522285 1.776201 37 H 9.031907 2.474114 4.856190 4.871233 1.774238 38 H 8.735368 4.031689 2.595585 3.460929 3.485533 39 H 10.537990 4.316354 4.524811 4.583187 3.536931 40 H 13.947817 4.492464 6.144168 4.647941 6.436515 41 H 13.011054 5.802912 6.595920 6.117683 5.550419 42 H 11.855670 4.892663 3.584228 2.543385 6.828133 43 H 6.630502 5.142563 4.653867 5.377227 5.923069 44 H 11.074514 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856622 7.034464 6.728135 46 H 4.595268 5.568566 4.592387 6.086650 3.763709 47 H 2.674670 8.952494 7.678840 9.101158 8.210638 48 H 2.674656 8.044178 6.784513 8.412402 6.042097 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407471 0.000000 40 H 4.931355 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394138 7.165904 4.506794 5.344426 4.653009 43 H 6.815867 5.598938 6.650998 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107504 45 H 8.026960 6.782037 7.417684 9.289816 11.168919 46 H 5.484480 4.851497 4.468803 6.039686 9.508450 47 H 9.750030 8.557643 8.798343 10.735794 13.276504 48 H 7.809861 7.144099 6.524200 8.104401 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473564 7.597257 0.000000 44 H 5.767380 4.166331 9.282262 0.000000 45 H 11.639418 9.143774 2.246337 10.010943 0.000000 46 H 8.494634 8.087883 4.795981 7.560236 4.296988 47 H 13.190846 11.066366 4.697615 11.212172 2.451832 48 H 10.536124 10.232544 6.345081 9.104578 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968821214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 2717 1894. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000488 -0.000002890 -0.000001890 2 9 0.000000267 -0.000002211 -0.000000807 3 9 -0.000000213 0.000001147 -0.000000217 4 8 -0.000000169 0.000001340 0.000000556 5 7 -0.000000069 -0.000001135 0.000002910 6 7 0.000000268 -0.000000145 -0.000001285 7 7 -0.000000143 0.000000146 0.000003524 8 7 -0.000000048 -0.000001180 0.000004769 9 7 -0.000000338 0.000002444 -0.000000005 10 6 -0.000000087 -0.000000000 0.000000095 11 6 0.000000041 -0.000000347 -0.000001636 12 6 0.000000050 -0.000001227 0.000001189 13 6 -0.000000163 0.000000288 0.000000016 14 6 0.000000029 0.000000983 -0.000002653 15 6 0.000000198 -0.000000988 -0.000001489 16 6 0.000000196 -0.000000796 -0.000000384 17 6 -0.000000116 0.000001762 0.000000451 18 6 0.000000148 -0.000001055 -0.000001294 19 6 0.000000185 -0.000000561 -0.000000400 20 6 -0.000000265 0.000002087 0.000000196 21 6 0.000000104 -0.000001762 0.000003345 22 6 0.000000424 -0.000002545 -0.000001787 23 6 -0.000000085 0.000000883 -0.000000073 24 6 0.000000080 -0.000000335 -0.000001016 25 6 -0.000000563 0.000000368 0.000004857 26 6 0.000000140 -0.000001117 -0.000001213 27 6 -0.000000147 0.000001204 -0.000000661 28 6 0.000000057 -0.000000447 -0.000000764 29 6 -0.000000307 0.000001935 -0.000000505 30 6 -0.000000159 0.000001107 -0.000000474 31 6 0.000000050 0.000001958 -0.000000377 32 1 0.000000275 -0.000001293 -0.000001965 33 1 0.000000112 -0.000001397 0.000001338 34 1 0.000000247 -0.000002370 0.000000786 35 1 -0.000000091 0.000001932 -0.000002251 36 1 -0.000000004 0.000001436 -0.000002682 37 1 0.000000149 0.000000669 -0.000003794 38 1 -0.000000253 0.000001408 0.000001658 39 1 -0.000000355 0.000002669 0.000000594 40 1 0.000000211 -0.000001484 -0.000000765 41 1 -0.000000425 0.000003204 0.000000480 42 1 0.000000172 -0.000002902 0.000003137 43 1 0.000000480 -0.000003460 -0.000001878 44 1 -0.000000429 0.000001012 0.000005614 45 1 0.000000380 -0.000002307 -0.000001474 46 1 -0.000000176 0.000001856 -0.000000617 47 1 0.000000202 -0.000001040 -0.000000995 48 1 -0.000000346 0.000003156 -0.000000165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000045 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= -4.09D-12 DEPred=-1.56D-11 R= 2.62D-01 Trust test= 2.62D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-2.85592497D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34948 0.65052 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 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0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 -0.00001 0.00000 -0.00001 0.00199 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D105 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.843460D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701382 2.561188 2 9 0 -3.564267 -1.136304 1.728142 3 9 0 -6.998727 -1.092922 -1.443935 4 8 0 -0.864813 0.296761 -1.249732 5 7 0 -2.135892 2.031925 0.742688 6 7 0 1.551022 -1.019910 0.226953 7 7 0 -1.833862 2.740145 -0.365690 8 7 0 -3.515689 3.729789 0.759772 9 7 0 8.659676 0.910921 -1.678107 10 6 0 -1.554962 -0.206876 -0.135090 11 6 0 -0.884064 -1.560072 0.255039 12 6 0 -1.434257 0.798756 1.032657 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801539 -2.504382 -0.945389 15 6 0 0.479743 -1.381701 0.865172 16 6 0 -3.962326 -0.899073 0.459795 17 6 0 -3.507832 -0.232045 -1.769785 18 6 0 2.650982 -0.965551 1.052776 19 6 0 -5.296979 -1.122473 0.166610 20 6 0 -4.838923 -0.442346 -2.115219 21 6 0 -3.140141 2.632423 1.397442 22 6 0 2.402169 -1.304280 2.359819 23 6 0 -5.712414 -0.884551 -1.134643 24 6 0 3.947838 -0.566669 0.488030 25 6 0 -2.691180 3.746062 -0.312311 26 6 0 5.110759 -0.517867 1.271256 27 6 0 4.033822 -0.223839 -0.869057 28 6 0 6.322874 -0.138909 0.720192 29 6 0 5.241078 0.156636 -1.431943 30 6 0 6.395033 0.201302 -0.638397 31 6 0 7.643431 0.592510 -1.211582 32 1 0 -1.525320 -2.012132 1.017935 33 1 0 -0.377109 1.029835 1.187021 34 1 0 -1.850468 0.392192 1.954318 35 1 0 -0.146616 -2.086707 -1.711490 36 1 0 -1.792528 -2.664953 -1.377584 37 1 0 -0.401290 -3.472328 -0.633012 38 1 0 -1.066620 1.250619 -1.305546 39 1 0 -2.801701 0.105748 -2.519909 40 1 0 -5.984012 -1.469546 0.929086 41 1 0 -5.197463 -0.269588 -3.123646 42 1 0 -3.552818 2.246291 2.319182 43 1 0 3.084785 -1.344055 3.196594 44 1 0 -2.712584 4.514157 -1.073325 45 1 0 5.075947 -0.778964 2.323689 46 1 0 3.135673 -0.260245 -1.475045 47 1 0 7.215944 -0.105038 1.334894 48 1 0 5.296544 0.420023 -2.482862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057325 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122576 4.813836 7 N 5.913830 4.733423 6.521568 2.773213 1.349556 8 N 7.137521 4.961751 6.344007 4.780265 2.187893 9 N 9.346055 12.853732 15.787837 9.553878 11.120305 10 C 3.849574 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655247 2.960591 6.377718 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080694 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302255 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254165 9.968283 4.388142 5.656428 19 C 6.530139 2.332566 2.343219 4.864602 4.502729 20 C 7.395746 4.108254 2.353428 4.133873 4.647153 21 C 5.939215 3.806908 6.069622 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124974 5.859981 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128194 5.189117 6.620371 25 C 7.055332 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709035 12.423470 6.536548 7.700310 27 C 4.972833 8.081398 11.081649 4.940907 6.763991 28 C 6.072931 9.988308 13.529916 7.465470 8.732911 29 C 6.289789 9.444148 12.303429 6.110216 7.916149 30 C 6.761423 10.323630 13.480234 7.286165 8.833757 31 C 8.185746 11.715087 14.740674 8.513468 10.076024 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258785 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344940 3.353590 2.058698 35 H 4.382842 4.941120 6.928970 2.531787 5.190698 36 H 4.786444 3.888619 5.438768 3.106244 5.164700 37 H 3.829632 4.586554 7.060124 3.847237 5.932807 38 H 5.193105 4.597707 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324085 3.846817 40 H 6.933464 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844858 3.433863 6.098007 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169393 6.683888 44 H 7.989772 6.364062 7.067369 4.607798 3.129209 45 H 4.428953 8.668082 12.652719 7.015636 7.900081 46 H 4.904741 7.477772 10.168598 4.045356 6.161313 47 H 6.771440 10.836563 14.517392 8.493548 9.611147 48 H 7.113939 9.933210 12.431494 6.284752 8.260962 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732326 12.732980 0.000000 10 C 3.230981 2.969157 4.488047 10.390823 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587282 2.425707 3.605244 10.452191 1.545800 13 C 4.669465 3.409326 4.386218 11.829868 1.533406 14 C 3.018706 5.376504 7.009927 10.085423 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296009 4.660026 12.929101 2.574573 17 C 5.495425 3.688844 4.700516 12.221417 2.546873 18 C 1.376535 5.988159 7.756281 6.861725 4.435829 19 C 6.849035 5.215011 5.202815 14.224131 3.864198 20 C 6.830136 4.713756 5.236720 13.573304 3.841973 21 C 6.059422 2.196954 1.323584 12.314960 3.594866 22 C 2.313965 6.459855 7.932405 7.769708 4.804971 23 C 7.391196 5.364036 5.450371 14.494001 4.329291 24 C 2.453225 6.715051 8.616126 5.392294 5.549643 25 C 6.403247 1.322767 1.352569 11.779022 4.116809 26 C 3.743574 7.843596 9.629112 4.830630 6.819558 27 C 2.828297 6.593049 8.676369 4.831228 5.636800 28 C 4.877501 8.717822 10.571930 3.509220 7.924420 29 C 4.213396 7.606983 9.708347 3.509466 6.928213 30 C 5.069973 8.615962 10.612611 2.590977 7.976362 31 C 6.464265 9.754330 11.758177 1.162663 9.295606 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973361 2.730970 4.162088 9.480854 2.159808 34 H 4.067918 3.300848 3.916562 11.132238 2.193589 35 H 2.788833 5.287388 7.161663 9.302562 2.828824 36 H 4.057097 5.499157 6.959189 11.051052 2.764484 37 H 3.250449 6.381108 7.969305 10.119594 3.498866 38 H 3.788918 1.921114 4.050897 9.739354 1.932030 39 H 5.268639 3.537996 4.939611 11.520421 2.709143 40 H 7.581023 6.051586 5.757984 15.063256 4.726869 41 H 7.571760 5.289482 5.822741 13.982256 4.712028 42 H 6.410513 3.226026 2.152651 12.919231 4.004112 43 H 3.358015 7.318719 8.674575 7.741255 5.824135 44 H 7.105980 2.102384 2.149524 11.944763 4.950609 45 H 4.108461 8.207456 9.828067 5.631447 7.095198 46 H 2.446427 5.910100 8.071889 5.650440 4.878564 47 H 5.844302 9.637740 11.410723 3.492092 8.893819 48 H 4.842048 7.791538 9.956137 3.492745 7.269675 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449984 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571901 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579242 7.045054 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169019 6.680394 8.326421 6.619292 4.728364 27 C 5.218689 5.878955 7.078328 5.346721 4.120640 28 C 7.360436 7.819842 9.434185 7.689400 5.975594 29 C 6.581060 7.144695 8.348185 6.620496 5.505772 30 C 7.542275 8.027898 9.448898 7.694519 6.305337 31 C 8.916432 9.353265 10.749420 8.998840 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084899 3.426300 5.607368 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919245 6.387164 5.615873 43 H 4.944812 5.449403 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821929 8.582118 6.943254 4.859594 46 H 4.565197 5.319240 6.248915 4.562710 3.713252 47 H 8.300201 8.702538 10.410468 8.673902 6.872184 48 H 7.043918 7.603025 8.609025 6.935602 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286223 6.826515 4.501793 4.967782 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797225 1.469654 9.267085 9.165126 25 C 4.877422 4.314683 7.252686 5.542760 5.040441 26 C 9.117273 9.143836 2.509713 10.483645 10.510476 27 C 8.133891 7.595257 2.481095 9.431013 8.962493 28 C 10.316540 10.141570 3.778457 11.674538 11.520301 29 C 9.454938 8.764054 3.760550 10.735089 10.120873 30 C 10.473383 9.976701 4.270777 11.794217 11.348879 31 C 11.819980 11.195631 5.699072 13.126111 12.557733 32 H 2.736681 3.856222 4.305582 3.967576 4.822951 33 H 4.135617 4.487368 3.628901 5.466149 5.742812 34 H 2.891524 4.123770 4.787410 4.167559 5.117466 35 H 4.548033 3.839394 4.089585 5.566260 4.988454 36 H 3.346987 3.002521 5.342228 4.128554 3.842475 37 H 4.527345 4.630582 4.294435 5.488988 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781614 7.099778 4.361678 5.342917 43 H 7.572968 8.328510 2.219775 8.915372 9.581941 44 H 5.763278 4.862501 7.957094 6.323617 5.493067 45 H 9.229242 9.525592 2.744174 10.600404 10.868388 46 H 7.384667 6.650100 2.668757 8.634124 8.002323 47 H 11.240552 11.164880 4.653918 12.608462 12.543400 48 H 9.804383 8.857240 4.628126 11.028224 10.178729 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829474 2.537077 9.800744 0.000000 25 C 2.089262 7.654308 5.589872 7.957182 0.000000 26 C 8.832757 3.023223 11.093417 1.402930 9.031004 27 C 8.047422 3.775618 9.772216 1.402359 7.829159 28 C 9.883703 4.406631 12.200187 2.424391 9.869763 29 C 9.185846 4.956929 11.006882 2.425270 8.778284 30 C 10.048608 5.215270 12.166167 2.801318 9.758633 31 C 11.280677 6.619936 13.437494 4.229632 10.842406 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814176 6.125396 4.662894 3.870505 34 H 2.644239 4.596451 5.107483 6.057208 4.134350 35 H 6.395064 4.866626 5.723290 4.890087 6.515651 36 H 6.130173 5.780579 4.312118 6.390236 6.560754 37 H 6.992284 4.638626 5.929272 5.349252 7.579683 38 H 3.676278 5.656404 5.115816 5.627098 3.138941 39 H 4.673785 7.271877 3.372226 7.419981 4.258825 40 H 5.013294 8.508957 2.162165 9.982553 6.291771 41 H 5.752780 9.428328 2.144642 9.837122 5.505497 42 H 1.081205 6.933259 5.137601 8.217402 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460702 44 H 3.135031 8.473569 6.176471 8.521375 1.081467 45 H 8.944248 2.725133 11.329605 2.165027 9.367636 46 H 7.483619 4.041562 8.876615 2.146432 7.166217 47 H 10.711960 5.065677 13.185170 3.407463 10.756178 48 H 9.546157 5.899338 11.167666 3.408631 8.920625 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702559 5.025483 6.817160 6.259831 7.062615 34 H 7.053613 6.555594 8.283034 7.862078 8.645629 35 H 6.244840 4.653604 7.180619 5.842771 7.012822 36 H 7.699462 6.337507 8.754502 7.578650 8.706203 37 H 6.537412 5.502601 7.626088 6.756033 7.725645 38 H 6.922966 5.327200 7.787106 6.403110 7.564550 39 H 8.795957 7.039767 9.685865 8.116191 9.387712 40 H 11.140769 10.253883 12.380375 11.585404 12.589261 41 H 11.208757 9.502731 12.145382 10.583320 11.865250 42 H 9.154031 8.592062 10.284709 9.786225 10.577760 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592863 8.246474 10.320233 9.076196 10.086554 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382936 3.255848 0.000000 34 H 10.009854 2.600637 1.779359 0.000000 35 H 8.253056 3.058782 4.262315 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522286 1.776201 37 H 9.031898 2.474114 4.856190 4.871233 1.774238 38 H 8.735383 4.031689 2.595585 3.460929 3.485533 39 H 10.538000 4.316354 4.524811 4.583187 3.536931 40 H 13.947822 4.492464 6.144168 4.647942 6.436515 41 H 13.011063 5.802912 6.595920 6.117683 5.550420 42 H 11.855686 4.892665 3.584226 2.543385 6.828134 43 H 6.630501 5.142562 4.653864 5.377222 5.923071 44 H 11.074542 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856585 7.034434 6.728151 46 H 4.595268 5.568565 4.592444 6.086691 3.763680 47 H 2.674670 8.952495 7.678819 9.101140 8.210649 48 H 2.674656 8.044177 6.784560 8.412438 6.042077 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162298 4.703721 2.407470 0.000000 40 H 4.931355 6.133358 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165905 4.506795 5.344428 4.653012 43 H 6.815868 5.598941 6.650996 8.332530 9.348819 44 H 7.244219 8.325857 3.662487 4.640540 7.107503 45 H 8.026975 6.782065 7.417659 9.289806 11.168908 46 H 5.484459 4.851454 4.468859 6.039711 9.508466 47 H 9.750040 8.557660 8.798329 10.735789 13.276499 48 H 7.809843 7.144063 6.524248 8.104426 11.935778 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473563 7.597250 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639410 9.143728 2.246334 10.010896 0.000000 46 H 8.494653 8.087942 4.795982 7.560317 4.296988 47 H 13.190842 11.066337 4.697613 11.212143 2.451832 48 H 10.536144 10.232599 6.345081 9.104661 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965390072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1392. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2709 1525. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000422 -0.000002893 -0.000001965 2 9 0.000000335 -0.000002236 -0.000000648 3 9 -0.000000074 0.000001172 -0.000000172 4 8 -0.000000197 0.000001347 0.000000569 5 7 0.000000038 -0.000000969 0.000002554 6 7 -0.000000029 -0.000000198 -0.000001225 7 7 -0.000000316 0.000000389 0.000003474 8 7 -0.000000192 -0.000001029 0.000004802 9 7 -0.000000290 0.000002473 -0.000000029 10 6 0.000000071 0.000000045 0.000000056 11 6 0.000000196 -0.000000367 -0.000001479 12 6 0.000000102 -0.000001322 0.000001221 13 6 0.000000033 0.000000343 0.000000007 14 6 0.000000042 0.000001012 -0.000002629 15 6 0.000000236 -0.000000963 -0.000001585 16 6 0.000000060 -0.000000822 -0.000000355 17 6 -0.000000318 0.000001770 0.000000218 18 6 0.000000235 -0.000001041 -0.000001413 19 6 0.000000035 -0.000000561 -0.000000502 20 6 -0.000000275 0.000002052 0.000000311 21 6 -0.000000063 -0.000001853 0.000003650 22 6 0.000000396 -0.000002559 -0.000001670 23 6 -0.000000085 0.000000901 -0.000000178 24 6 0.000000099 -0.000000307 -0.000001096 25 6 -0.000000153 -0.000000009 0.000004723 26 6 0.000000218 -0.000001141 -0.000001166 27 6 -0.000000093 0.000001251 -0.000000706 28 6 0.000000123 -0.000000424 -0.000000932 29 6 -0.000000214 0.000001970 -0.000000407 30 6 -0.000000109 0.000001134 -0.000000528 31 6 -0.000000227 0.000001858 -0.000000239 32 1 0.000000262 -0.000001281 -0.000001987 33 1 0.000000071 -0.000001410 0.000001330 34 1 0.000000222 -0.000002380 0.000000820 35 1 -0.000000099 0.000001916 -0.000002258 36 1 -0.000000023 0.000001427 -0.000002697 37 1 0.000000137 0.000000676 -0.000003802 38 1 -0.000000274 0.000001385 0.000001701 39 1 -0.000000347 0.000002667 0.000000618 40 1 0.000000227 -0.000001477 -0.000000749 41 1 -0.000000394 0.000003193 0.000000522 42 1 0.000000139 -0.000002920 0.000003202 43 1 0.000000545 -0.000003461 -0.000001814 44 1 -0.000000458 0.000001016 0.000005642 45 1 0.000000365 -0.000002352 -0.000001465 46 1 -0.000000189 0.000001880 -0.000000607 47 1 0.000000182 -0.000001079 -0.000000990 48 1 -0.000000373 0.000003175 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005642 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000029 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -1.50D-11 DEPred=-1.84D-11 R= 8.14D-01 Trust test= 8.14D-01 RLast= 7.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.26088779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59617 0.40383 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 3.30137 -0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14154 0.00000 -0.00000 0.00000 0.00000 3.14154 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 -0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 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0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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=-5.225044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701383 2.561191 2 9 0 -3.564267 -1.136301 1.728143 3 9 0 -6.998726 -1.092923 -1.443935 4 8 0 -0.864811 0.296757 -1.249732 5 7 0 -2.135890 2.031926 0.742684 6 7 0 1.551022 -1.019910 0.226955 7 7 0 -1.833858 2.740144 -0.365695 8 7 0 -3.515687 3.729790 0.759763 9 7 0 8.659672 0.910929 -1.678108 10 6 0 -1.554962 -0.206877 -0.135089 11 6 0 -0.884064 -1.560073 0.255043 12 6 0 -1.434256 0.798756 1.032656 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801540 -2.504385 -0.945383 15 6 0 0.479743 -1.381702 0.865175 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507831 -0.232048 -1.769785 18 6 0 2.650982 -0.965552 1.052778 19 6 0 -5.296979 -1.122472 0.166611 20 6 0 -4.838922 -0.442349 -2.115219 21 6 0 -3.140140 2.632425 1.397436 22 6 0 2.402169 -1.304281 2.359821 23 6 0 -5.712414 -0.884552 -1.134642 24 6 0 3.947837 -0.566669 0.488031 25 6 0 -2.691176 3.746061 -0.312319 26 6 0 5.110763 -0.517884 1.271252 27 6 0 4.033817 -0.223821 -0.869052 28 6 0 6.322876 -0.138925 0.720187 29 6 0 5.241071 0.156657 -1.431938 30 6 0 6.395030 0.201306 -0.638398 31 6 0 7.643428 0.592516 -1.211583 32 1 0 -1.525321 -2.012131 1.017940 33 1 0 -0.377109 1.029836 1.187020 34 1 0 -1.850468 0.392195 1.954318 35 1 0 -0.146616 -2.086712 -1.711485 36 1 0 -1.792529 -2.664957 -1.377578 37 1 0 -0.401291 -3.472331 -0.633004 38 1 0 -1.066617 1.250615 -1.305548 39 1 0 -2.801700 0.105744 -2.519910 40 1 0 -5.984013 -1.469543 0.929087 41 1 0 -5.197461 -0.269592 -3.123646 42 1 0 -3.552819 2.246295 2.319175 43 1 0 3.084786 -1.344054 3.196596 44 1 0 -2.712578 4.514155 -1.073334 45 1 0 5.075954 -0.778997 2.323681 46 1 0 3.135664 -0.260214 -1.475036 47 1 0 7.215950 -0.105067 1.334886 48 1 0 5.296533 0.420058 -2.482853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596233 4.267137 6.292364 0.000000 5 N 5.057328 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813834 7 N 5.913831 4.733424 6.521569 2.773213 1.349556 8 N 7.137524 4.961751 6.344005 4.780264 2.187893 9 N 9.346056 12.853730 15.787833 9.553873 11.120298 10 C 3.849575 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655249 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656428 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939218 3.806908 6.069620 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124974 5.859982 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128193 5.189114 6.620369 25 C 7.055334 5.363137 6.576573 4.013982 2.087973 26 C 4.698442 8.709037 12.423471 6.536550 7.700318 27 C 4.972833 8.081394 11.081644 4.940898 6.763976 28 C 6.072931 9.988310 13.529916 7.465471 8.732916 29 C 6.289789 9.444143 12.303424 6.110207 7.916134 30 C 6.761423 10.323629 13.480231 7.286161 8.833752 31 C 8.185746 11.715085 14.740670 8.513463 10.076017 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258787 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941120 6.928969 2.531788 5.190698 36 H 4.786443 3.888618 5.438767 3.106245 5.164700 37 H 3.829630 4.586553 7.060124 3.847237 5.932807 38 H 5.193106 4.597707 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846816 40 H 6.933465 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442308 42 H 5.844862 3.433862 6.098003 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169393 6.683890 44 H 7.989774 6.364063 7.067371 4.607798 3.129209 45 H 4.428953 8.668089 12.652722 7.015641 7.900098 46 H 4.904740 7.477765 10.168591 4.045341 6.161288 47 H 6.771440 10.836567 14.517394 8.493551 9.611158 48 H 7.113938 9.933203 12.431487 6.284740 8.260940 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965277 2.252688 0.000000 9 N 7.608568 10.732317 12.732971 0.000000 10 C 3.230980 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587281 2.425707 3.605244 10.452187 1.545800 13 C 4.669464 3.409327 4.386217 11.829865 1.533406 14 C 3.018707 5.376505 7.009926 10.085424 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519585 4.296011 4.660025 12.929098 2.574573 17 C 5.495424 3.688845 4.700515 12.221412 2.546873 18 C 1.376535 5.988158 7.756281 6.861725 4.435828 19 C 6.849035 5.215013 5.202814 14.224128 3.864198 20 C 6.830135 4.713757 5.236718 13.573300 3.841973 21 C 6.059421 2.196954 1.323584 12.314954 3.594866 22 C 2.313965 6.459856 7.932407 7.769708 4.804972 23 C 7.391195 5.364037 5.450370 14.493997 4.329291 24 C 2.453225 6.715047 8.616124 5.392294 5.549642 25 C 6.403245 1.322767 1.352569 11.779011 4.116809 26 C 3.743573 7.843602 9.629122 4.830630 6.819560 27 C 2.828297 6.593031 8.676352 4.831228 5.636793 28 C 4.877500 8.717826 10.571937 3.509220 7.924421 29 C 4.213396 7.606964 9.708329 3.509466 6.928206 30 C 5.069973 8.615954 10.612605 2.590977 7.976359 31 C 6.464265 9.754321 11.758169 1.162663 9.295603 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973360 2.730970 4.162088 9.480849 2.159808 34 H 4.067918 3.300848 3.916562 11.132234 2.193589 35 H 2.788834 5.287389 7.161663 9.302563 2.828823 36 H 4.057097 5.499158 6.959188 11.051053 2.764484 37 H 3.250450 6.381109 7.969305 10.119597 3.498866 38 H 3.788916 1.921114 4.050896 9.739347 1.932030 39 H 5.268638 3.537997 4.939609 11.520416 2.709143 40 H 7.581023 6.051587 5.757983 15.063254 4.726869 41 H 7.571759 5.289483 5.822739 13.982251 4.712028 42 H 6.410513 3.226026 2.152651 12.919227 4.004111 43 H 3.358015 7.318719 8.674578 7.741256 5.824135 44 H 7.105977 2.102384 2.149524 11.944750 4.950609 45 H 4.108460 8.207472 9.828088 5.631447 7.095204 46 H 2.446427 5.910071 8.071861 5.650440 4.878552 47 H 5.844301 9.637750 11.410738 3.492093 8.893823 48 H 4.842048 7.791511 9.956109 3.492745 7.269665 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449984 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579241 7.045052 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680400 8.326423 6.619289 4.728364 27 C 5.218689 5.878944 7.078322 5.346726 4.120640 28 C 7.360436 7.819846 9.434186 7.689398 5.975594 29 C 6.581060 7.144684 8.348178 6.620501 5.505771 30 C 7.542275 8.027895 9.448895 7.694519 6.305336 31 C 8.916431 9.353261 10.749416 8.998841 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645895 4.943598 40 H 5.145095 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919243 6.387162 5.615874 43 H 4.944812 5.449405 7.188715 5.797058 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821942 8.582123 6.943247 4.859594 46 H 4.565197 5.319221 6.248905 4.562720 3.713252 47 H 8.300201 8.702546 10.410470 8.673898 6.872184 48 H 7.043918 7.603009 8.609016 6.935609 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286221 6.826516 4.501792 4.967780 22 C 6.654404 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267084 9.165124 25 C 4.877422 4.314683 7.252685 5.542761 5.040441 26 C 9.117275 9.143837 2.509713 10.483647 10.510477 27 C 8.133886 7.595251 2.481094 9.431009 8.962488 28 C 10.316541 10.141570 3.778457 11.674539 11.520301 29 C 9.454932 8.764047 3.760550 10.735084 10.120867 30 C 10.473380 9.976698 4.270777 11.794215 11.348876 31 C 11.819978 11.195627 5.699072 13.126109 12.557729 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628901 5.466149 5.742812 34 H 2.891524 4.123769 4.787411 4.167559 5.117465 35 H 4.548032 3.839394 4.089585 5.566259 4.988453 36 H 3.346986 3.002521 5.342228 4.128553 3.842475 37 H 4.527344 4.630583 4.294435 5.488988 5.574076 38 H 4.015312 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781611 7.099779 4.361676 5.342913 43 H 7.572970 8.328511 2.219775 8.915374 9.581941 44 H 5.763279 4.862501 7.957092 6.323618 5.493068 45 H 9.229247 9.525596 2.744174 10.600409 10.868392 46 H 7.384659 6.650090 2.668757 8.634116 8.002314 47 H 11.240555 11.164882 4.653918 12.608464 12.543402 48 H 9.804375 8.857231 4.628126 11.028217 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829473 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957179 0.000000 26 C 8.832767 3.023224 11.093418 1.402930 9.031012 27 C 8.047407 3.775618 9.772211 1.402359 7.829140 28 C 9.883710 4.406631 12.200187 2.424391 9.869768 29 C 9.185831 4.956929 11.006877 2.425270 8.778264 30 C 10.048604 5.215271 12.166164 2.801318 9.758625 31 C 11.280671 6.619936 13.437491 4.229632 10.842397 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662893 3.870505 34 H 2.644239 4.596454 5.107483 6.057208 4.134350 35 H 6.395063 4.866625 5.723289 4.890087 6.515650 36 H 6.130172 5.780578 4.312117 6.390236 6.560755 37 H 6.992283 4.638624 5.929272 5.349253 7.579683 38 H 3.676277 5.656403 5.115816 5.627095 3.138940 39 H 4.673783 7.271877 3.372226 7.419979 4.258824 40 H 5.013292 8.508958 2.162165 9.982553 6.291772 41 H 5.752777 9.428328 2.144642 9.837121 5.505497 42 H 1.081205 6.933263 5.137597 8.217403 3.149046 43 H 7.602570 1.080620 9.816389 2.947119 8.460703 44 H 3.135031 8.473570 6.176472 8.521371 1.081467 45 H 8.944269 2.725134 11.329608 2.165027 9.367655 46 H 7.483593 4.041561 8.876607 2.146432 7.166186 47 H 10.711974 5.065678 13.185172 3.407463 10.756189 48 H 9.546134 5.899337 11.167658 3.408631 8.920595 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702566 5.025470 6.817165 6.259819 7.062612 34 H 7.053620 6.555585 8.283038 7.862070 8.645627 35 H 6.244836 4.653609 7.180616 5.842776 7.012823 36 H 7.699458 6.337512 8.754500 7.578654 8.706204 37 H 6.537406 5.502610 7.626084 6.756042 7.725647 38 H 6.922969 5.327186 7.787107 6.403097 7.564544 39 H 8.795958 7.039761 9.685865 8.116184 9.387708 40 H 11.140771 10.253879 12.380376 11.585399 12.589259 41 H 11.208758 9.502725 12.145382 10.583313 11.865246 42 H 9.154042 8.592049 10.284717 9.786212 10.577757 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592870 8.246453 10.320238 9.076174 10.086544 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382932 3.255847 0.000000 34 H 10.009851 2.600636 1.779359 0.000000 35 H 8.253057 3.058782 4.262316 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522285 1.776201 37 H 9.031901 2.474114 4.856190 4.871233 1.774238 38 H 8.735377 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316355 4.524811 4.583187 3.536931 40 H 13.947820 4.492464 6.144168 4.647941 6.436514 41 H 13.011059 5.802913 6.595920 6.117683 5.550420 42 H 11.855682 4.892664 3.584227 2.543385 6.828133 43 H 6.630502 5.142562 4.653865 5.377225 5.923070 44 H 11.074531 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856601 7.034447 6.728144 46 H 4.595268 5.568565 4.592422 6.086676 3.763691 47 H 2.674670 8.952495 7.678829 9.101148 8.210644 48 H 2.674656 8.044177 6.784542 8.412425 6.042084 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703722 2.407471 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762393 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344425 4.653010 43 H 6.815867 5.598940 6.650996 8.332530 9.348821 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026969 6.782053 7.417669 9.289810 11.168913 46 H 5.484467 4.851471 4.468836 6.039700 9.508459 47 H 9.750036 8.557653 8.798334 10.735790 13.276501 48 H 7.809850 7.144077 6.524228 8.104415 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473564 7.597254 0.000000 44 H 5.767379 4.166331 9.282259 0.000000 45 H 11.639413 9.143749 2.246335 10.010914 0.000000 46 H 8.494644 8.087919 4.795981 7.560284 4.296988 47 H 13.190843 11.066351 4.697613 11.212154 2.451832 48 H 10.536135 10.232578 6.345081 9.104628 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966855692 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2248 2096. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 3314 2956. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000462 -0.000002893 -0.000001939 2 9 0.000000304 -0.000002231 -0.000000701 3 9 -0.000000124 0.000001159 -0.000000189 4 8 -0.000000201 0.000001341 0.000000567 5 7 -0.000000038 -0.000001011 0.000002729 6 7 0.000000085 -0.000000178 -0.000001274 7 7 -0.000000232 0.000000272 0.000003456 8 7 -0.000000122 -0.000001133 0.000004826 9 7 -0.000000247 0.000002484 -0.000000046 10 6 0.000000001 0.000000016 0.000000074 11 6 0.000000126 -0.000000365 -0.000001547 12 6 0.000000083 -0.000001297 0.000001214 13 6 -0.000000034 0.000000327 -0.000000001 14 6 0.000000032 0.000001001 -0.000002637 15 6 0.000000202 -0.000000976 -0.000001534 16 6 0.000000115 -0.000000811 -0.000000381 17 6 -0.000000226 0.000001763 0.000000320 18 6 0.000000196 -0.000001044 -0.000001341 19 6 0.000000092 -0.000000563 -0.000000456 20 6 -0.000000263 0.000002068 0.000000262 21 6 -0.000000009 -0.000001811 0.000003547 22 6 0.000000399 -0.000002559 -0.000001694 23 6 -0.000000099 0.000000898 -0.000000132 24 6 0.000000099 -0.000000317 -0.000001078 25 6 -0.000000318 0.000000169 0.000004765 26 6 0.000000239 -0.000001123 -0.000001171 27 6 -0.000000077 0.000001251 -0.000000729 28 6 0.000000124 -0.000000386 -0.000001028 29 6 -0.000000105 0.000001963 -0.000000363 30 6 -0.000000034 0.000001152 -0.000000562 31 6 -0.000000436 0.000001797 -0.000000149 32 1 0.000000271 -0.000001284 -0.000001985 33 1 0.000000090 -0.000001396 0.000001334 34 1 0.000000234 -0.000002374 0.000000808 35 1 -0.000000095 0.000001923 -0.000002256 36 1 -0.000000014 0.000001431 -0.000002690 37 1 0.000000142 0.000000675 -0.000003799 38 1 -0.000000265 0.000001402 0.000001675 39 1 -0.000000351 0.000002666 0.000000608 40 1 0.000000220 -0.000001479 -0.000000758 41 1 -0.000000408 0.000003197 0.000000505 42 1 0.000000168 -0.000002901 0.000003146 43 1 0.000000520 -0.000003461 -0.000001843 44 1 -0.000000446 0.000001018 0.000005623 45 1 0.000000357 -0.000002328 -0.000001456 46 1 -0.000000197 0.000001858 -0.000000616 47 1 0.000000158 -0.000001059 -0.000000987 48 1 -0.000000380 0.000003146 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001523 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 0.000000020 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.09D-11 DEPred=-5.23D-12 R=-2.09D+00 Trust test=-2.09D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-4.63770218D-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: 0.64999 0.35001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 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3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.038575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701386 2.561189 2 9 0 -3.564267 -1.136301 1.728143 3 9 0 -6.998727 -1.092920 -1.443934 4 8 0 -0.864812 0.296757 -1.249733 5 7 0 -2.135889 2.031925 0.742685 6 7 0 1.551021 -1.019911 0.226954 7 7 0 -1.833858 2.740143 -0.365695 8 7 0 -3.515684 3.729791 0.759766 9 7 0 8.659671 0.910931 -1.678106 10 6 0 -1.554962 -0.206878 -0.135090 11 6 0 -0.884065 -1.560073 0.255041 12 6 0 -1.434255 0.798756 1.032656 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801541 -2.504386 -0.945385 15 6 0 0.479743 -1.381703 0.865173 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507831 -0.232048 -1.769785 18 6 0 2.650981 -0.965553 1.052777 19 6 0 -5.296980 -1.122470 0.166612 20 6 0 -4.838923 -0.442348 -2.115219 21 6 0 -3.140137 2.632425 1.397438 22 6 0 2.402169 -1.304284 2.359820 23 6 0 -5.712414 -0.884550 -1.134642 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691175 3.746061 -0.312317 26 6 0 5.110761 -0.517878 1.271253 27 6 0 4.033818 -0.223826 -0.869053 28 6 0 6.322874 -0.138918 0.720189 29 6 0 5.241072 0.156652 -1.431939 30 6 0 6.395030 0.201307 -0.638397 31 6 0 7.643427 0.592518 -1.211581 32 1 0 -1.525321 -2.012132 1.017938 33 1 0 -0.377108 1.029834 1.187019 34 1 0 -1.850467 0.392194 1.954317 35 1 0 -0.146617 -2.086713 -1.711487 36 1 0 -1.792530 -2.664957 -1.377580 37 1 0 -0.401292 -3.472332 -0.633006 38 1 0 -1.066618 1.250615 -1.305549 39 1 0 -2.801700 0.105744 -2.519910 40 1 0 -5.984013 -1.469541 0.929088 41 1 0 -5.197462 -0.269591 -3.123646 42 1 0 -3.552815 2.246296 2.319179 43 1 0 3.084786 -1.344058 3.196594 44 1 0 -2.712579 4.514155 -1.073332 45 1 0 5.075951 -0.778987 2.323683 46 1 0 3.135666 -0.260224 -1.475038 47 1 0 7.215947 -0.105055 1.334889 48 1 0 5.296535 0.420049 -2.482855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057329 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813833 7 N 5.913833 4.733423 6.521567 2.773213 1.349556 8 N 7.137525 4.961750 6.344007 4.780265 2.187893 9 N 9.346055 12.853729 15.787834 9.553873 11.120296 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655250 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080694 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254165 9.968283 4.388141 5.656427 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939218 3.806908 6.069621 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124975 5.859982 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128193 5.189115 6.620367 25 C 7.055335 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709036 12.423470 6.536549 7.700313 27 C 4.972833 8.081394 11.081645 4.940900 6.763978 28 C 6.072931 9.988309 13.529916 7.465470 8.732912 29 C 6.289789 9.444144 12.303425 6.110208 7.916135 30 C 6.761423 10.323628 13.480232 7.286161 8.833750 31 C 8.185746 11.715084 14.740671 8.513463 10.076015 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258789 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941121 6.928970 2.531787 5.190698 36 H 4.786443 3.888619 5.438768 3.106245 5.164700 37 H 3.829629 4.586554 7.060124 3.847237 5.932807 38 H 5.193107 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846817 40 H 6.933465 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442308 42 H 5.844861 3.433863 6.098007 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169394 6.683890 44 H 7.989776 6.364062 7.067369 4.607798 3.129209 45 H 4.428953 8.668086 12.652721 7.015639 7.900090 46 H 4.904741 7.477767 10.168593 4.045345 6.161294 47 H 6.771440 10.836564 14.517393 8.493549 9.611151 48 H 7.113938 9.933204 12.431489 6.284742 8.260943 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608568 10.732316 12.732968 0.000000 10 C 3.230980 2.969157 4.488047 10.390819 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587280 2.425707 3.605244 10.452185 1.545800 13 C 4.669464 3.409326 4.386218 11.829864 1.533406 14 C 3.018707 5.376504 7.009927 10.085425 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660026 12.929097 2.574573 17 C 5.495424 3.688844 4.700517 12.221412 2.546873 18 C 1.376535 5.988158 7.756280 6.861725 4.435828 19 C 6.849035 5.215011 5.202815 14.224127 3.864199 20 C 6.830135 4.713756 5.236721 13.573300 3.841973 21 C 6.059419 2.196954 1.323584 12.314950 3.594866 22 C 2.313965 6.459857 7.932406 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493997 4.329291 24 C 2.453225 6.715047 8.616122 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779009 4.116809 26 C 3.743573 7.843599 9.629116 4.830630 6.819559 27 C 2.828297 6.593035 8.676354 4.831227 5.636794 28 C 4.877500 8.717822 10.571931 3.509220 7.924419 29 C 4.213396 7.606967 9.708331 3.509466 6.928207 30 C 5.069973 8.615954 10.612602 2.590977 7.976359 31 C 6.464265 9.754320 11.758166 1.162663 9.295602 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973359 2.730971 4.162088 9.480846 2.159808 34 H 4.067916 3.300848 3.916562 11.132232 2.193589 35 H 2.788834 5.287388 7.161663 9.302564 2.828823 36 H 4.057098 5.499157 6.959189 11.051054 2.764484 37 H 3.250450 6.381108 7.969305 10.119599 3.498866 38 H 3.788916 1.921114 4.050897 9.739347 1.932030 39 H 5.268638 3.537996 4.939612 11.520416 2.709143 40 H 7.581023 6.051586 5.757984 15.063253 4.726869 41 H 7.571759 5.289482 5.822741 13.982251 4.712028 42 H 6.410511 3.226026 2.152651 12.919222 4.004112 43 H 3.358015 7.318720 8.674577 7.741255 5.824135 44 H 7.105977 2.102384 2.149524 11.944749 4.950609 45 H 4.108460 8.207466 9.828078 5.631447 7.095201 46 H 2.446427 5.910078 8.071867 5.650440 4.878555 47 H 5.844302 9.637744 11.410728 3.492092 8.893820 48 H 4.842048 7.791516 9.956114 3.492745 7.269666 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449983 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579240 7.045052 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680396 8.326422 6.619290 4.728364 27 C 5.218689 5.878945 7.078323 5.346725 4.120640 28 C 7.360436 7.819842 9.434185 7.689399 5.975594 29 C 6.581060 7.144685 8.348179 6.620500 5.505772 30 C 7.542275 8.027893 9.448895 7.694520 6.305336 31 C 8.916431 9.353259 10.749416 8.998842 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919245 6.387164 5.615873 43 H 4.944812 5.449405 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821936 8.582121 6.943250 4.859594 46 H 4.565197 5.319225 6.248908 4.562718 3.713252 47 H 8.300201 8.702541 10.410469 8.673900 6.872184 48 H 7.043918 7.603011 8.609017 6.935608 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286223 6.826514 4.501793 4.967782 22 C 6.654404 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797223 1.469654 9.267084 9.165124 25 C 4.877422 4.314683 7.252684 5.542760 5.040441 26 C 9.117274 9.143837 2.509713 10.483646 10.510476 27 C 8.133887 7.595252 2.481095 9.431010 8.962489 28 C 10.316540 10.141569 3.778457 11.674538 11.520301 29 C 9.454933 8.764048 3.760550 10.735085 10.120868 30 C 10.473380 9.976698 4.270777 11.794215 11.348876 31 C 11.819977 11.195627 5.699072 13.126108 12.557729 32 H 2.736681 3.856222 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123769 4.787409 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566260 4.988454 36 H 3.346987 3.002521 5.342228 4.128554 3.842475 37 H 4.527345 4.630582 4.294436 5.488988 5.574076 38 H 4.015311 2.893670 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676729 4.781614 7.099777 4.361678 5.342917 43 H 7.572969 8.328511 2.219776 8.915373 9.581941 44 H 5.763278 4.862501 7.957092 6.323617 5.493067 45 H 9.229245 9.525595 2.744174 10.600407 10.868390 46 H 7.384661 6.650093 2.668757 8.634118 8.002317 47 H 11.240553 11.164880 4.653918 12.608463 12.543400 48 H 9.804376 8.857233 4.628126 11.028218 10.178723 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829470 2.537077 9.800743 0.000000 25 C 2.089262 7.654310 5.589872 7.957178 0.000000 26 C 8.832760 3.023224 11.093417 1.402930 9.031007 27 C 8.047409 3.775618 9.772212 1.402359 7.829144 28 C 9.883704 4.406631 12.200186 2.424391 9.869763 29 C 9.185832 4.956929 11.006878 2.425270 8.778267 30 C 10.048601 5.215271 12.166164 2.801318 9.758624 31 C 11.280668 6.619936 13.437491 4.229632 10.842395 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662891 3.870505 34 H 2.644239 4.596453 5.107483 6.057206 4.134350 35 H 6.395064 4.866625 5.723290 4.890088 6.515651 36 H 6.130173 5.780578 4.312118 6.390236 6.560755 37 H 6.992284 4.638624 5.929272 5.349254 7.579683 38 H 3.676278 5.656404 5.115815 5.627095 3.138941 39 H 4.673785 7.271877 3.372226 7.419979 4.258825 40 H 5.013293 8.508957 2.162165 9.982552 6.291770 41 H 5.752780 9.428328 2.144642 9.837121 5.505497 42 H 1.081205 6.933260 5.137601 8.217399 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460703 44 H 3.135031 8.473571 6.176471 8.521371 1.081467 45 H 8.944259 2.725134 11.329607 2.165027 9.367647 46 H 7.483599 4.041562 8.876609 2.146432 7.166193 47 H 10.711965 5.065678 13.185170 3.407463 10.756182 48 H 9.546137 5.899337 11.167660 3.408630 8.920600 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515956 8.388964 33 H 5.702562 5.025471 6.817160 6.259819 7.062609 34 H 7.053616 6.555586 8.283034 7.862070 8.645624 35 H 6.244838 4.653609 7.180618 5.842775 7.012824 36 H 7.699460 6.337511 8.754501 7.578654 8.706204 37 H 6.537410 5.502609 7.626087 6.756041 7.725648 38 H 6.922967 5.327189 7.787105 6.403099 7.564544 39 H 8.795957 7.039762 9.685864 8.116185 9.387709 40 H 11.140770 10.253880 12.380375 11.585400 12.589259 41 H 11.208757 9.502726 12.145382 10.583315 11.865247 42 H 9.154035 8.592050 10.284710 9.786212 10.577753 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592866 8.246457 10.320233 9.076177 10.086543 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382930 3.255847 0.000000 34 H 10.009848 2.600636 1.779359 0.000000 35 H 8.253058 3.058782 4.262315 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522286 1.776201 37 H 9.031902 2.474114 4.856190 4.871233 1.774238 38 H 8.735376 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316354 4.524811 4.583187 3.536931 40 H 13.947820 4.492464 6.144168 4.647941 6.436515 41 H 13.011059 5.802912 6.595920 6.117683 5.550420 42 H 11.855677 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653865 5.377224 5.923070 44 H 11.074530 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856594 7.034441 6.728147 46 H 4.595268 5.568565 4.592427 6.086678 3.763689 47 H 2.674669 8.952495 7.678823 9.101143 8.210646 48 H 2.674656 8.044177 6.784544 8.412426 6.042083 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162298 4.703721 2.407470 0.000000 40 H 4.931355 6.133358 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165905 4.506795 5.344428 4.653012 43 H 6.815867 5.598940 6.650997 8.332530 9.348820 44 H 7.244219 8.325857 3.662486 4.640540 7.107502 45 H 8.026971 6.782058 7.417665 9.289808 11.168911 46 H 5.484465 4.851467 4.468842 6.039703 9.508461 47 H 9.750038 8.557657 8.798331 10.735789 13.276500 48 H 7.809849 7.144075 6.524232 8.104417 11.935773 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473564 7.597252 0.000000 44 H 5.767378 4.166331 9.282261 0.000000 45 H 11.639411 9.143739 2.246335 10.010907 0.000000 46 H 8.494647 8.087923 4.795982 7.560293 4.296988 47 H 13.190842 11.066341 4.697613 11.212147 2.451832 48 H 10.536138 10.232581 6.345081 9.104634 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966941677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3365 2804. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000470 -0.000002886 -0.000001916 2 9 0.000000308 -0.000002231 -0.000000700 3 9 -0.000000121 0.000001159 -0.000000190 4 8 -0.000000186 0.000001341 0.000000566 5 7 -0.000000038 -0.000001074 0.000002779 6 7 0.000000134 -0.000000169 -0.000001304 7 7 -0.000000185 0.000000313 0.000003427 8 7 -0.000000100 -0.000001180 0.000004805 9 7 -0.000000200 0.000002493 -0.000000072 10 6 -0.000000009 0.000000033 0.000000059 11 6 0.000000121 -0.000000373 -0.000001574 12 6 0.000000090 -0.000001317 0.000001203 13 6 -0.000000032 0.000000325 0.000000020 14 6 0.000000030 0.000001003 -0.000002643 15 6 0.000000197 -0.000000980 -0.000001507 16 6 0.000000106 -0.000000811 -0.000000382 17 6 -0.000000242 0.000001766 0.000000300 18 6 0.000000170 -0.000001063 -0.000001323 19 6 0.000000096 -0.000000565 -0.000000454 20 6 -0.000000260 0.000002070 0.000000265 21 6 -0.000000051 -0.000001737 0.000003513 22 6 0.000000395 -0.000002551 -0.000001701 23 6 -0.000000103 0.000000894 -0.000000134 24 6 0.000000078 -0.000000317 -0.000001076 25 6 -0.000000364 0.000000191 0.000004801 26 6 0.000000289 -0.000001136 -0.000001144 27 6 -0.000000080 0.000001277 -0.000000764 28 6 0.000000142 -0.000000374 -0.000001138 29 6 -0.000000010 0.000001988 -0.000000306 30 6 0.000000044 0.000001178 -0.000000600 31 6 -0.000000633 0.000001738 -0.000000055 32 1 0.000000262 -0.000001284 -0.000001975 33 1 0.000000105 -0.000001393 0.000001335 34 1 0.000000228 -0.000002375 0.000000812 35 1 -0.000000096 0.000001923 -0.000002252 36 1 -0.000000013 0.000001432 -0.000002687 37 1 0.000000143 0.000000672 -0.000003795 38 1 -0.000000267 0.000001403 0.000001684 39 1 -0.000000349 0.000002668 0.000000610 40 1 0.000000221 -0.000001479 -0.000000757 41 1 -0.000000408 0.000003197 0.000000505 42 1 0.000000171 -0.000002911 0.000003139 43 1 0.000000512 -0.000003460 -0.000001853 44 1 -0.000000440 0.000001009 0.000005629 45 1 0.000000350 -0.000002356 -0.000001460 46 1 -0.000000209 0.000001880 -0.000000609 47 1 0.000000142 -0.000001093 -0.000000984 48 1 -0.000000407 0.000003163 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000383 RMS 0.000000038 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 3.00D-11 DEPred=-1.04D-12 R=-2.89D+01 Trust test=-2.89D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.88657641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32442 0.67558 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 -0.00000 0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 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2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 -0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 -0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 -0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 -0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 -0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 -0.00000 -0.00000 -0.00000 -0.02558 D16 -0.00528 0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 -0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 0.00000 -0.00000 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D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 -0.00000 0.00000 3.13857 D87 -3.14017 0.00000 -0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11894 0.00000 0.00000 0.00000 0.00000 -3.11894 D90 0.02289 0.00000 0.00000 0.00000 0.00000 0.02290 D91 0.02149 0.00000 0.00000 0.00000 0.00000 0.02150 D92 -3.11985 0.00000 0.00000 0.00000 0.00000 -3.11985 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13984 D105 3.14140 0.00000 -0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 -0.00000 0.00000 0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.720999D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701381 2.561191 2 9 0 -3.564268 -1.136302 1.728143 3 9 0 -6.998726 -1.092923 -1.443937 4 8 0 -0.864811 0.296759 -1.249731 5 7 0 -2.135891 2.031926 0.742686 6 7 0 1.551022 -1.019910 0.226955 7 7 0 -1.833859 2.740144 -0.365693 8 7 0 -3.515689 3.729790 0.759764 9 7 0 8.659672 0.910925 -1.678109 10 6 0 -1.554962 -0.206877 -0.135088 11 6 0 -0.884064 -1.560072 0.255043 12 6 0 -1.434257 0.798756 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801540 -2.504384 -0.945384 15 6 0 0.479743 -1.381701 0.865175 16 6 0 -3.962326 -0.899073 0.459795 17 6 0 -3.507830 -0.232047 -1.769785 18 6 0 2.650982 -0.965551 1.052778 19 6 0 -5.296979 -1.122472 0.166610 20 6 0 -4.838921 -0.442348 -2.115220 21 6 0 -3.140142 2.632424 1.397437 22 6 0 2.402169 -1.304279 2.359821 23 6 0 -5.712413 -0.884552 -1.134644 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691178 3.746061 -0.312317 26 6 0 5.110763 -0.517882 1.271252 27 6 0 4.033818 -0.223823 -0.869053 28 6 0 6.322876 -0.138923 0.720187 29 6 0 5.241072 0.156653 -1.431940 30 6 0 6.395031 0.201304 -0.638398 31 6 0 7.643428 0.592513 -1.211583 32 1 0 -1.525320 -2.012131 1.017940 33 1 0 -0.377110 1.029836 1.187022 34 1 0 -1.850469 0.392194 1.954318 35 1 0 -0.146616 -2.086711 -1.711485 36 1 0 -1.792529 -2.664957 -1.377578 37 1 0 -0.401290 -3.472330 -0.633005 38 1 0 -1.066617 1.250616 -1.305546 39 1 0 -2.801699 0.105746 -2.519909 40 1 0 -5.984013 -1.469545 0.929085 41 1 0 -5.197460 -0.269591 -3.123647 42 1 0 -3.552821 2.246294 2.319177 43 1 0 3.084786 -1.344052 3.196596 44 1 0 -2.712580 4.514155 -1.073331 45 1 0 5.075954 -0.778993 2.323681 46 1 0 3.135665 -0.260218 -1.475037 47 1 0 7.215950 -0.105063 1.334886 48 1 0 5.296535 0.420052 -2.482855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813835 7 N 5.913830 4.733424 6.521569 2.773213 1.349556 8 N 7.137523 4.961751 6.344005 4.780265 2.187893 9 N 9.346055 12.853731 15.787833 9.553873 11.120301 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656428 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806908 6.069620 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124974 5.859982 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128193 5.189115 6.620370 25 C 7.055333 5.363137 6.576572 4.013982 2.087973 26 C 4.698443 8.709038 12.423471 6.536549 7.700318 27 C 4.972833 8.081395 11.081644 4.940899 6.763979 28 C 6.072931 9.988311 13.529916 7.465470 8.732917 29 C 6.289789 9.444144 12.303424 6.110208 7.916138 30 C 6.761423 10.323630 13.480231 7.286161 8.833754 31 C 8.185746 11.715086 14.740670 8.513464 10.076019 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928968 2.531788 5.190698 36 H 4.786444 3.888617 5.438766 3.106246 5.164700 37 H 3.829631 4.586553 7.060123 3.847237 5.932807 38 H 5.193105 4.597707 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844861 3.433862 6.098004 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169392 6.683889 44 H 7.989773 6.364063 7.067370 4.607798 3.129209 45 H 4.428954 8.668089 12.652722 7.015640 7.900096 46 H 4.904741 7.477766 10.168591 4.045343 6.161293 47 H 6.771440 10.836567 14.517393 8.493550 9.611158 48 H 7.113938 9.933205 12.431487 6.284741 8.260945 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732319 12.732975 0.000000 10 C 3.230980 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587282 2.425707 3.605244 10.452188 1.545800 13 C 4.669464 3.409327 4.386217 11.829865 1.533406 14 C 3.018706 5.376505 7.009926 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660025 12.929098 2.574573 17 C 5.495424 3.688845 4.700515 12.221412 2.546873 18 C 1.376535 5.988158 7.756282 6.861725 4.435829 19 C 6.849035 5.215012 5.202814 14.224128 3.864198 20 C 6.830135 4.713757 5.236718 13.573299 3.841973 21 C 6.059422 2.196954 1.323584 12.314956 3.594866 22 C 2.313965 6.459855 7.932407 7.769708 4.804972 23 C 7.391195 5.364037 5.450370 14.493997 4.329291 24 C 2.453225 6.715048 8.616126 5.392294 5.549642 25 C 6.403246 1.322767 1.352568 11.779014 4.116809 26 C 3.743573 7.843602 9.629123 4.830629 6.819560 27 C 2.828297 6.593035 8.676356 4.831227 5.636794 28 C 4.877500 8.717826 10.571938 3.509220 7.924421 29 C 4.213396 7.606968 9.708334 3.509466 6.928207 30 C 5.069973 8.615957 10.612607 2.590977 7.976360 31 C 6.464264 9.754323 11.758172 1.162663 9.295603 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973362 2.730970 4.162088 9.480851 2.159808 34 H 4.067919 3.300848 3.916562 11.132236 2.193589 35 H 2.788833 5.287389 7.161663 9.302561 2.828823 36 H 4.057097 5.499158 6.959188 11.051052 2.764484 37 H 3.250449 6.381109 7.969305 10.119595 3.498866 38 H 3.788916 1.921114 4.050896 9.739348 1.932030 39 H 5.268638 3.537996 4.939609 11.520415 2.709143 40 H 7.581023 6.051587 5.757983 15.063254 4.726869 41 H 7.571758 5.289483 5.822739 13.982250 4.712028 42 H 6.410514 3.226026 2.152651 12.919229 4.004111 43 H 3.358015 7.318718 8.674577 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944754 4.950609 45 H 4.108460 8.207471 9.828086 5.631446 7.095203 46 H 2.446427 5.910076 8.071866 5.650439 4.878554 47 H 5.844301 9.637749 11.410737 3.492092 8.893822 48 H 4.842048 7.791516 9.956115 3.492745 7.269666 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449985 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832720 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579242 7.045053 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680400 8.326423 6.619289 4.728364 27 C 5.218689 5.878947 7.078323 5.346725 4.120640 28 C 7.360436 7.819846 9.434186 7.689398 5.975594 29 C 6.581060 7.144687 8.348179 6.620500 5.505772 30 C 7.542275 8.027897 9.448895 7.694519 6.305336 31 C 8.916431 9.353263 10.749417 8.998840 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919243 6.387162 5.615874 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356978 6.821941 8.582123 6.943248 4.859594 46 H 4.565197 5.319225 6.248907 4.562718 3.713252 47 H 8.300201 8.702546 10.410470 8.673898 6.872184 48 H 7.043918 7.603012 8.609017 6.935608 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286221 6.826517 4.501792 4.967780 22 C 6.654404 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267085 9.165124 25 C 4.877422 4.314682 7.252685 5.542760 5.040441 26 C 9.117276 9.143837 2.509713 10.483647 10.510476 27 C 8.133887 7.595251 2.481095 9.431009 8.962488 28 C 10.316541 10.141569 3.778457 11.674539 11.520301 29 C 9.454933 8.764047 3.760550 10.735085 10.120867 30 C 10.473381 9.976698 4.270777 11.794216 11.348876 31 C 11.819978 11.195627 5.699072 13.126109 12.557729 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628902 5.466149 5.742812 34 H 2.891524 4.123769 4.787411 4.167559 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342227 4.128553 3.842475 37 H 4.527344 4.630583 4.294435 5.488987 5.574076 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781611 7.099780 4.361676 5.342913 43 H 7.572970 8.328510 2.219775 8.915374 9.581941 44 H 5.763279 4.862501 7.957092 6.323618 5.493068 45 H 9.229247 9.525596 2.744174 10.600409 10.868391 46 H 7.384660 6.650091 2.668757 8.634117 8.002315 47 H 11.240555 11.164881 4.653918 12.608464 12.543401 48 H 9.804376 8.857231 4.628126 11.028217 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829474 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957180 0.000000 26 C 8.832767 3.023224 11.093418 1.402930 9.031012 27 C 8.047411 3.775618 9.772212 1.402359 7.829144 28 C 9.883711 4.406631 12.200187 2.424391 9.869769 29 C 9.185835 4.956929 11.006877 2.425270 8.778268 30 C 10.048606 5.215271 12.166164 2.801318 9.758628 31 C 11.280674 6.619936 13.437490 4.229631 10.842399 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662894 3.870505 34 H 2.644239 4.596454 5.107483 6.057209 4.134350 35 H 6.395063 4.866626 5.723289 4.890087 6.515650 36 H 6.130172 5.780579 4.312117 6.390235 6.560755 37 H 6.992283 4.638625 5.929272 5.349252 7.579683 38 H 3.676277 5.656403 5.115816 5.627095 3.138940 39 H 4.673783 7.271876 3.372226 7.419979 4.258824 40 H 5.013293 8.508958 2.162165 9.982553 6.291772 41 H 5.752777 9.428328 2.144642 9.837120 5.505497 42 H 1.081205 6.933263 5.137597 8.217404 3.149046 43 H 7.602569 1.080620 9.816389 2.947119 8.460702 44 H 3.135031 8.473569 6.176472 8.521372 1.081467 45 H 8.944268 2.725134 11.329608 2.165027 9.367653 46 H 7.483598 4.041562 8.876607 2.146432 7.166191 47 H 10.711974 5.065678 13.185171 3.407463 10.756189 48 H 9.546139 5.899337 11.167659 3.408630 8.920601 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702567 5.025474 6.817165 6.259822 7.062614 34 H 7.053621 6.555588 8.283039 7.862072 8.645628 35 H 6.244836 4.653608 7.180616 5.842775 7.012822 36 H 7.699459 6.337511 8.754499 7.578653 8.706203 37 H 6.537407 5.502608 7.626083 6.756040 7.725646 38 H 6.922969 5.327188 7.787107 6.403099 7.564545 39 H 8.795957 7.039761 9.685864 8.116184 9.387708 40 H 11.140771 10.253880 12.380376 11.585400 12.589260 41 H 11.208757 9.502725 12.145381 10.583313 11.865246 42 H 9.154042 8.592053 10.284718 9.786216 10.577759 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592870 8.246457 10.320238 9.076178 10.086547 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382934 3.255847 0.000000 34 H 10.009853 2.600636 1.779359 0.000000 35 H 8.253056 3.058782 4.262316 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522285 1.776201 37 H 9.031899 2.474114 4.856190 4.871233 1.774238 38 H 8.735378 4.031689 2.595585 3.460929 3.485533 39 H 10.537995 4.316355 4.524811 4.583187 3.536931 40 H 13.947820 4.492464 6.144168 4.647941 6.436514 41 H 13.011058 5.802913 6.595919 6.117683 5.550419 42 H 11.855684 4.892663 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653864 5.377225 5.923070 44 H 11.074534 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856600 7.034447 6.728145 46 H 4.595267 5.568565 4.592427 6.086679 3.763689 47 H 2.674669 8.952495 7.678829 9.101149 8.210644 48 H 2.674656 8.044177 6.784546 8.412428 6.042082 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703722 2.407471 0.000000 40 H 4.931353 6.133357 6.047614 4.950174 0.000000 41 H 4.514432 6.282044 4.762392 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344425 4.653010 43 H 6.815868 5.598940 6.650995 8.332530 9.348822 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026969 6.782055 7.417667 9.289809 11.168913 46 H 5.484466 4.851468 4.468840 6.039701 9.508460 47 H 9.750036 8.557653 8.798333 10.735789 13.276502 48 H 7.809848 7.144074 6.524231 8.104415 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473564 7.597254 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639412 9.143748 2.246335 10.010913 0.000000 46 H 8.494644 8.087924 4.795982 7.560290 4.296988 47 H 13.190842 11.066351 4.697613 11.212154 2.451832 48 H 10.536135 10.232583 6.345081 9.104634 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966670183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 197. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3124 643. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000453 -0.000002898 -0.000001931 2 9 0.000000306 -0.000002228 -0.000000702 3 9 -0.000000130 0.000001162 -0.000000190 4 8 -0.000000192 0.000001347 0.000000563 5 7 -0.000000043 -0.000001016 0.000002727 6 7 0.000000108 -0.000000169 -0.000001256 7 7 -0.000000235 0.000000273 0.000003466 8 7 -0.000000136 -0.000001124 0.000004843 9 7 -0.000000327 0.000002460 -0.000000010 10 6 -0.000000005 0.000000023 0.000000084 11 6 0.000000126 -0.000000362 -0.000001559 12 6 0.000000086 -0.000001299 0.000001214 13 6 -0.000000043 0.000000322 0.000000003 14 6 0.000000037 0.000001004 -0.000002641 15 6 0.000000214 -0.000000974 -0.000001537 16 6 0.000000121 -0.000000806 -0.000000385 17 6 -0.000000227 0.000001762 0.000000321 18 6 0.000000204 -0.000001044 -0.000001361 19 6 0.000000089 -0.000000561 -0.000000456 20 6 -0.000000262 0.000002069 0.000000259 21 6 0.000000010 -0.000001817 0.000003536 22 6 0.000000407 -0.000002555 -0.000001717 23 6 -0.000000095 0.000000894 -0.000000129 24 6 0.000000093 -0.000000319 -0.000001068 25 6 -0.000000305 0.000000156 0.000004747 26 6 0.000000170 -0.000001137 -0.000001168 27 6 -0.000000132 0.000001225 -0.000000680 28 6 0.000000082 -0.000000445 -0.000000818 29 6 -0.000000292 0.000001952 -0.000000464 30 6 -0.000000142 0.000001122 -0.000000511 31 6 -0.000000021 0.000001926 -0.000000339 32 1 0.000000266 -0.000001286 -0.000001977 33 1 0.000000087 -0.000001400 0.000001333 34 1 0.000000235 -0.000002372 0.000000804 35 1 -0.000000098 0.000001921 -0.000002251 36 1 -0.000000012 0.000001432 -0.000002688 37 1 0.000000142 0.000000674 -0.000003798 38 1 -0.000000263 0.000001399 0.000001676 39 1 -0.000000352 0.000002663 0.000000607 40 1 0.000000221 -0.000001477 -0.000000756 41 1 -0.000000409 0.000003195 0.000000504 42 1 0.000000164 -0.000002901 0.000003152 43 1 0.000000518 -0.000003461 -0.000001846 44 1 -0.000000449 0.000001024 0.000005620 45 1 0.000000367 -0.000002335 -0.000001477 46 1 -0.000000179 0.000001872 -0.000000610 47 1 0.000000204 -0.000001063 -0.000000984 48 1 -0.000000362 0.000003172 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001524 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 0.000000016 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 DE= -4.59D-11 DEPred=-1.72D-12 R= 2.67D+01 Trust test= 2.67D+01 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-2.07176393D-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= 4.96231682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 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2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.135740D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701397 2.561189 2 9 0 -3.564266 -1.136291 1.728148 3 9 0 -6.998730 -1.092917 -1.443924 4 8 0 -0.864812 0.296747 -1.249739 5 7 0 -2.135882 2.031926 0.742675 6 7 0 1.551020 -1.019913 0.226956 7 7 0 -1.833852 2.740138 -0.365708 8 7 0 -3.515672 3.729795 0.759754 9 7 0 8.659664 0.910954 -1.678099 10 6 0 -1.554961 -0.206882 -0.135092 11 6 0 -0.884066 -1.560077 0.255043 12 6 0 -1.434250 0.798756 1.032649 13 6 0 -3.029956 -0.450572 -0.476176 14 6 0 -0.801543 -2.504393 -0.945382 15 6 0 0.479741 -1.381708 0.865174 16 6 0 -3.962326 -0.899067 0.459801 17 6 0 -3.507833 -0.232055 -1.769785 18 6 0 2.650980 -0.965558 1.052779 19 6 0 -5.296981 -1.122463 0.166619 20 6 0 -4.838925 -0.442353 -2.115216 21 6 0 -3.140126 2.632431 1.397429 22 6 0 2.402168 -1.304293 2.359820 23 6 0 -5.712417 -0.884549 -1.134635 24 6 0 3.947834 -0.566670 0.488033 25 6 0 -2.691166 3.746059 -0.312332 26 6 0 5.110763 -0.517900 1.271250 27 6 0 4.033810 -0.223801 -0.869045 28 6 0 6.322875 -0.138933 0.720187 29 6 0 5.241063 0.156683 -1.431930 30 6 0 6.395025 0.201318 -0.638392 31 6 0 7.643421 0.592535 -1.211575 32 1 0 -1.525323 -2.012133 1.017940 33 1 0 -0.377101 1.029832 1.187010 34 1 0 -1.850460 0.392198 1.954313 35 1 0 -0.146618 -2.086723 -1.711484 36 1 0 -1.792533 -2.664964 -1.377576 37 1 0 -0.401297 -3.472339 -0.633000 38 1 0 -1.066616 1.250605 -1.305557 39 1 0 -2.801702 0.105732 -2.519912 40 1 0 -5.984014 -1.469529 0.929097 41 1 0 -5.197466 -0.269600 -3.123643 42 1 0 -3.552802 2.246306 2.319172 43 1 0 3.084785 -1.344069 3.196594 44 1 0 -2.712570 4.514150 -1.073350 45 1 0 5.075958 -0.779030 2.323675 46 1 0 3.135655 -0.260183 -1.475026 47 1 0 7.215951 -0.105087 1.334883 48 1 0 5.296522 0.420100 -2.482841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596238 4.267138 6.292363 0.000000 5 N 5.057335 3.612345 6.180061 2.931924 0.000000 6 N 2.560017 5.332285 8.711796 3.122573 4.813827 7 N 5.913841 4.733421 6.521567 2.773213 1.349556 8 N 7.137531 4.961748 6.344008 4.780266 2.187893 9 N 9.346055 12.853723 15.787832 9.553867 11.120275 10 C 3.849579 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906504 14 C 3.917918 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249065 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388142 5.656422 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647155 21 C 5.939224 3.806906 6.069623 4.199997 1.340827 22 C 1.710502 6.002131 10.143473 5.124979 5.859984 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635051 11.128193 5.189114 6.620358 25 C 7.055343 5.363134 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423471 6.536553 7.700315 27 C 4.972833 8.081386 11.081642 4.940890 6.763951 28 C 6.072931 9.988306 13.529916 7.465472 8.732909 29 C 6.289789 9.444135 12.303422 6.110198 7.916107 30 C 6.761423 10.323623 13.480230 7.286157 8.833733 31 C 8.185746 11.715078 14.740669 8.513458 10.075996 32 H 2.767334 2.329975 6.071567 3.302965 4.099142 33 H 3.258797 3.891393 7.434639 2.590950 2.072422 34 H 3.393687 2.307500 6.344940 3.353590 2.058698 35 H 4.382838 4.941124 6.928974 2.531786 5.190697 36 H 4.786440 3.888625 5.438771 3.106242 5.164700 37 H 3.829624 4.586558 7.060126 3.847236 5.932807 38 H 5.193114 4.597706 6.379751 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442310 42 H 5.844866 3.433861 6.098010 4.874751 2.130485 43 H 2.445343 6.812444 11.102917 6.169398 6.683893 44 H 7.989784 6.364060 7.067368 4.607798 3.129209 45 H 4.428954 8.668088 12.652724 7.015649 7.900105 46 H 4.904740 7.477756 10.168588 4.045325 6.161255 47 H 6.771440 10.836564 14.517394 8.493554 9.611155 48 H 7.113938 9.933194 12.431484 6.284726 8.260905 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965269 2.252688 0.000000 9 N 7.608568 10.732295 12.732941 0.000000 10 C 3.230977 2.969157 4.488047 10.390812 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587273 2.425707 3.605244 10.452169 1.545800 13 C 4.669462 3.409325 4.386219 11.829859 1.533406 14 C 3.018710 5.376504 7.009927 10.085430 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519584 4.296008 4.660025 12.929092 2.574573 17 C 5.495424 3.688845 4.700519 12.221409 2.546873 18 C 1.376535 5.988156 7.756275 6.861725 4.435827 19 C 6.849034 5.215010 5.202815 14.224123 3.864199 20 C 6.830135 4.713756 5.236723 13.573298 3.841973 21 C 6.059412 2.196954 1.323584 12.314926 3.594867 22 C 2.313965 6.459861 7.932408 7.769708 4.804974 23 C 7.391195 5.364035 5.450373 14.493994 4.329291 24 C 2.453225 6.715039 8.616111 5.392294 5.549638 25 C 6.403238 1.322767 1.352568 11.778985 4.116809 26 C 3.743573 7.843604 9.629118 4.830630 6.819560 27 C 2.828296 6.593007 8.676323 4.831228 5.636784 28 C 4.877500 8.717822 10.571927 3.509220 7.924419 29 C 4.213395 7.606937 9.708296 3.509466 6.928196 30 C 5.069972 8.615938 10.612581 2.590977 7.976353 31 C 6.464264 9.754301 11.758142 1.162663 9.295596 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973350 2.730971 4.162088 9.480828 2.159808 34 H 4.067909 3.300848 3.916562 11.132216 2.193589 35 H 2.788836 5.287387 7.161664 9.302569 2.828823 36 H 4.057100 5.499156 6.959190 11.051059 2.764484 37 H 3.250455 6.381108 7.969306 10.119609 3.498866 38 H 3.788914 1.921114 4.050897 9.739336 1.932030 39 H 5.268638 3.537998 4.939615 11.520414 2.709143 40 H 7.581021 6.051584 5.757983 15.063249 4.726869 41 H 7.571759 5.289482 5.822745 13.982251 4.712028 42 H 6.410503 3.226026 2.152651 12.919198 4.004113 43 H 3.358015 7.318726 8.674580 7.741255 5.824137 44 H 7.105972 2.102384 2.149524 11.944724 4.950609 45 H 4.108460 8.207485 9.828096 5.631447 7.095208 46 H 2.446426 5.910035 8.071823 5.650440 4.878539 47 H 5.844301 9.637751 11.410733 3.492092 8.893823 48 H 4.842047 7.791473 9.956066 3.492745 7.269652 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905586 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832725 5.824578 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431395 22 C 3.910863 4.571904 6.187058 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579231 7.045050 5.325977 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680397 8.326424 6.619288 4.728363 27 C 5.218689 5.878923 7.078316 5.346734 4.120639 28 C 7.360435 7.819839 9.434185 7.689399 5.975594 29 C 6.581060 7.144663 8.348172 6.620509 5.505771 30 C 7.542275 8.027880 9.448891 7.694525 6.305336 31 C 8.916431 9.353244 10.749412 8.998847 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607372 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387165 5.615871 43 H 4.944812 5.449407 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821947 8.582126 6.943243 4.859594 46 H 4.565197 5.319193 6.248896 4.562733 3.713251 47 H 8.300200 8.702543 10.410471 8.673897 6.872183 48 H 7.043917 7.602982 8.609007 6.935621 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286225 6.826508 4.501793 4.967785 22 C 6.654403 7.289132 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797223 1.469654 9.267082 9.165124 25 C 4.877420 4.314684 7.252681 5.542758 5.040442 26 C 9.117274 9.143839 2.509713 10.483646 10.510478 27 C 8.133880 7.595247 2.481094 9.431004 8.962485 28 C 10.316539 10.141571 3.778457 11.674537 11.520302 29 C 9.454926 8.764043 3.760549 10.735080 10.120864 30 C 10.473376 9.976696 4.270777 11.794212 11.348875 31 C 11.819972 11.195624 5.699072 13.126105 12.557728 32 H 2.736681 3.856220 4.305582 3.967576 4.822949 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527348 4.630582 4.294438 5.488991 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781617 7.099770 4.361680 5.342920 43 H 7.572968 8.328512 2.219775 8.915372 9.581942 44 H 5.763277 4.862502 7.957090 6.323615 5.493068 45 H 9.229248 9.525600 2.744174 10.600410 10.868395 46 H 7.384651 6.650083 2.668756 8.634111 8.002310 47 H 11.240554 11.164884 4.653918 12.608463 12.543404 48 H 9.804367 8.857224 4.628125 11.028210 10.178716 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829459 2.537077 9.800742 0.000000 25 C 2.089262 7.654313 5.589872 7.957169 0.000000 26 C 8.832761 3.023224 11.093418 1.402930 9.031012 27 C 8.047380 3.775618 9.772208 1.402359 7.829114 28 C 9.883699 4.406631 12.200187 2.424391 9.869762 29 C 9.185801 4.956929 11.006873 2.425270 8.778233 30 C 10.048581 5.215271 12.166162 2.801318 9.758605 31 C 11.280646 6.619936 13.437488 4.229632 10.842373 32 H 4.931894 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814180 6.125396 4.662881 3.870505 34 H 2.644239 4.596452 5.107484 6.057196 4.134350 35 H 6.395064 4.866624 5.723294 4.890090 6.515650 36 H 6.130175 5.780577 4.312121 6.390238 6.560754 37 H 6.992285 4.638622 5.929274 5.349259 7.579683 38 H 3.676278 5.656409 5.115815 5.627092 3.138941 39 H 4.673788 7.271879 3.372226 7.419979 4.258827 40 H 5.013293 8.508955 2.162165 9.982550 6.291769 41 H 5.752783 9.428329 2.144642 9.837122 5.505499 42 H 1.081205 6.933259 5.137604 8.217388 3.149046 43 H 7.602570 1.080620 9.816388 2.947119 8.460708 44 H 3.135031 8.473575 6.176470 8.521363 1.081467 45 H 8.944274 2.725135 11.329610 2.165027 9.367667 46 H 7.483558 4.041561 8.876602 2.146432 7.166148 47 H 10.711968 5.065678 13.185172 3.407463 10.756190 48 H 9.546095 5.899337 11.167654 3.408630 8.920553 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702563 5.025445 6.817156 6.259793 7.062593 34 H 7.053615 6.555566 8.283030 7.862049 8.645611 35 H 6.244835 4.653618 7.180617 5.842784 7.012828 36 H 7.699458 6.337519 8.754501 7.578661 8.706208 37 H 6.537406 5.502625 7.626086 6.756057 7.725657 38 H 6.922973 5.327172 7.787107 6.403081 7.564536 39 H 8.795961 7.039757 9.685866 8.116179 9.387707 40 H 11.140769 10.253875 12.380373 11.585394 12.589256 41 H 11.208760 9.502723 12.145384 10.583312 11.865246 42 H 9.154034 8.592022 10.284703 9.786182 10.577733 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592872 8.246427 10.320233 9.076143 10.086525 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382912 3.255849 0.000000 34 H 10.009833 2.600638 1.779359 0.000000 35 H 8.253063 3.058782 4.262312 4.741961 0.000000 36 H 9.983790 2.497216 4.715089 4.522287 1.776201 37 H 9.031912 2.474114 4.856189 4.871233 1.774238 38 H 8.735367 4.031689 2.595585 3.460929 3.485532 39 H 10.537994 4.316352 4.524812 4.583188 3.536931 40 H 13.947816 4.492464 6.144168 4.647941 6.436520 41 H 13.011058 5.802910 6.595920 6.117684 5.550422 42 H 11.855655 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653869 5.377224 5.923068 44 H 11.074507 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856607 7.034449 6.728140 46 H 4.595268 5.568566 4.592388 6.086650 3.763705 47 H 2.674670 8.952494 7.678825 9.101143 8.210643 48 H 2.674656 8.044178 6.784510 8.412399 6.042096 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703719 2.407471 0.000000 40 H 4.931361 6.133362 6.047612 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394143 7.165906 4.506796 5.344431 4.653013 43 H 6.815866 5.598937 6.651003 8.332533 9.348818 44 H 7.244218 8.325857 3.662486 4.640543 7.107500 45 H 8.026965 6.782047 7.417679 9.289815 11.168913 46 H 5.484478 4.851493 4.468812 6.039693 9.508453 47 H 9.750035 8.557652 8.798337 10.735793 13.276499 48 H 7.809860 7.144097 6.524205 8.104408 11.935766 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473565 7.597252 0.000000 44 H 5.767380 4.166331 9.282267 0.000000 45 H 11.639417 9.143751 2.246336 10.010929 0.000000 46 H 8.494641 8.087885 4.795981 7.560247 4.296988 47 H 13.190846 11.066342 4.697614 11.212157 2.451832 48 H 10.536132 10.232541 6.345081 9.104584 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969463317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2954 319. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2816 2617. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000474 -0.000002888 -0.000001968 2 9 0.000000308 -0.000002222 -0.000000762 3 9 -0.000000163 0.000001154 -0.000000208 4 8 -0.000000199 0.000001398 0.000000573 5 7 -0.000000089 -0.000000916 0.000002639 6 7 -0.000000007 -0.000000206 -0.000001298 7 7 -0.000000241 0.000000179 0.000003624 8 7 -0.000000307 -0.000001062 0.000004913 9 7 -0.000000261 0.000002475 -0.000000045 10 6 -0.000000070 0.000000064 0.000000091 11 6 0.000000174 -0.000000391 -0.000001506 12 6 0.000000059 -0.000001253 0.000001232 13 6 -0.000000079 0.000000281 0.000000048 14 6 0.000000032 0.000001013 -0.000002631 15 6 0.000000166 -0.000000981 -0.000001531 16 6 0.000000171 -0.000000789 -0.000000433 17 6 -0.000000171 0.000001762 0.000000382 18 6 0.000000276 -0.000001041 -0.000001347 19 6 0.000000137 -0.000000570 -0.000000417 20 6 -0.000000244 0.000002090 0.000000208 21 6 0.000000156 -0.000001966 0.000003536 22 6 0.000000364 -0.000002554 -0.000001655 23 6 -0.000000117 0.000000877 -0.000000079 24 6 0.000000107 -0.000000304 -0.000001094 25 6 -0.000000176 0.000000138 0.000004642 26 6 0.000000259 -0.000001126 -0.000001149 27 6 -0.000000080 0.000001251 -0.000000716 28 6 0.000000134 -0.000000405 -0.000000947 29 6 -0.000000169 0.000001964 -0.000000433 30 6 -0.000000101 0.000001130 -0.000000527 31 6 -0.000000323 0.000001832 -0.000000193 32 1 0.000000276 -0.000001268 -0.000002005 33 1 0.000000059 -0.000001407 0.000001332 34 1 0.000000257 -0.000002360 0.000000784 35 1 -0.000000102 0.000001908 -0.000002257 36 1 -0.000000004 0.000001429 -0.000002690 37 1 0.000000138 0.000000676 -0.000003803 38 1 -0.000000247 0.000001366 0.000001666 39 1 -0.000000374 0.000002673 0.000000601 40 1 0.000000212 -0.000001481 -0.000000764 41 1 -0.000000418 0.000003200 0.000000489 42 1 0.000000158 -0.000002892 0.000003133 43 1 0.000000522 -0.000003465 -0.000001830 44 1 -0.000000460 0.000001055 0.000005608 45 1 0.000000365 -0.000002319 -0.000001477 46 1 -0.000000192 0.000001863 -0.000000626 47 1 0.000000165 -0.000001061 -0.000000991 48 1 -0.000000374 0.000003149 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005608 RMS 0.000001524 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 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 Trust test= 0.00D+00 RLast= 3.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-9.59979816D-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= 4.96231678D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 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2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00001 0.00001 3.14073 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 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0.00000 -0.00003 -0.00003 -1.25103 D65 -2.18514 -0.00000 0.00000 -0.00003 -0.00003 -2.18516 D66 0.92915 -0.00000 0.00000 -0.00003 -0.00003 0.92913 D67 -0.12001 -0.00000 0.00000 -0.00003 -0.00003 -0.12004 D68 2.99428 -0.00000 0.00000 -0.00003 -0.00003 2.99425 D69 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 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3.13804 D101 -3.14113 -0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00022 -0.00000 0.00000 -0.00001 -0.00001 0.00022 D104 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13985 D105 3.14140 0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00001 0.00001 3.13975 D112 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14103 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000479 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.241529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701357 2.561185 2 9 0 -3.564268 -1.136335 1.728126 3 9 0 -6.998719 -1.092930 -1.443961 4 8 0 -0.864813 0.296790 -1.249716 5 7 0 -2.135913 2.031923 0.742717 6 7 0 1.551027 -1.019904 0.226946 7 7 0 -1.833880 2.740158 -0.365651 8 7 0 -3.515723 3.729777 0.759811 9 7 0 8.659698 0.910856 -1.678125 10 6 0 -1.554965 -0.206864 -0.135083 11 6 0 -0.884060 -1.560060 0.255033 12 6 0 -1.434272 0.798755 1.032676 13 6 0 -3.029955 -0.450563 -0.476180 14 6 0 -0.801532 -2.504360 -0.945403 15 6 0 0.479747 -1.381688 0.865166 16 6 0 -3.962326 -0.899088 0.459782 17 6 0 -3.507829 -0.232023 -1.769786 18 6 0 2.650986 -0.965539 1.052771 19 6 0 -5.296976 -1.122493 0.166590 20 6 0 -4.838918 -0.442328 -2.115228 21 6 0 -3.140171 2.632405 1.397472 22 6 0 2.402170 -1.304257 2.359816 23 6 0 -5.712409 -0.884555 -1.134661 24 6 0 3.947845 -0.566668 0.488022 25 6 0 -2.691206 3.746068 -0.312265 26 6 0 5.110750 -0.517790 1.271268 27 6 0 4.033849 -0.223926 -0.869086 28 6 0 6.322869 -0.138849 0.720201 29 6 0 5.241109 0.156531 -1.431975 30 6 0 6.395048 0.201270 -0.638410 31 6 0 7.643450 0.592459 -1.211597 32 1 0 -1.525314 -2.012130 1.017926 33 1 0 -0.377127 1.029840 1.187048 34 1 0 -1.850485 0.392178 1.954330 35 1 0 -0.146611 -2.086676 -1.711501 36 1 0 -1.792521 -2.664933 -1.377598 37 1 0 -0.401278 -3.472307 -0.633034 38 1 0 -1.066624 1.250647 -1.305520 39 1 0 -2.801699 0.105788 -2.519903 40 1 0 -5.984009 -1.469583 0.929058 41 1 0 -5.197455 -0.269557 -3.123653 42 1 0 -3.552851 2.246259 2.319204 43 1 0 3.084785 -1.344032 3.196591 44 1 0 -2.712610 4.514172 -1.073270 45 1 0 5.075922 -0.778809 2.323719 46 1 0 3.135712 -0.260389 -1.475089 47 1 0 7.215926 -0.104918 1.334919 48 1 0 5.296590 0.419847 -2.482910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596219 4.267136 6.292365 0.000000 5 N 5.057306 3.612352 6.180060 2.931923 0.000000 6 N 2.560017 5.332293 8.711797 3.122579 4.813855 7 N 5.913808 4.733428 6.521570 2.773213 1.349555 8 N 7.137502 4.961757 6.344003 4.780264 2.187893 9 N 9.346055 12.853750 15.787844 9.553896 11.120364 10 C 3.849565 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087566 6.363477 2.390091 3.835012 12 C 3.655229 2.960592 6.377717 2.405321 1.448130 13 C 5.008284 2.369545 4.135253 2.417589 2.906503 14 C 3.917931 4.080681 6.375407 2.818342 5.020775 15 C 1.747011 4.142337 7.832170 3.016266 4.302257 16 C 5.222211 1.350345 3.589080 3.734581 3.465063 17 C 6.249059 3.613358 3.610212 2.745114 3.649696 18 C 2.535368 6.254171 9.968284 4.388139 5.656440 19 C 6.530140 2.332566 2.343219 4.864602 4.502730 20 C 7.395745 4.108254 2.353428 4.133874 4.647150 21 C 5.939197 3.806914 6.069617 4.199995 1.340827 22 C 1.710502 6.002134 10.143474 5.124964 5.859974 23 C 7.489815 3.587959 1.339283 4.990791 4.982139 24 C 3.975890 7.635065 11.128196 5.189120 6.620396 25 C 7.055310 5.363142 6.576573 4.013981 2.087973 26 C 4.698442 8.709033 12.423465 6.536532 7.700294 27 C 4.972834 8.081422 11.081660 4.940943 6.764077 28 C 6.072930 9.988311 13.529913 7.465462 8.732912 29 C 6.289790 9.444173 12.303441 6.110251 7.916238 30 C 6.761423 10.323645 13.480239 7.286178 8.833804 31 C 8.185746 11.715103 14.740680 8.513484 10.076078 32 H 2.767337 2.329965 6.071571 3.302965 4.099139 33 H 3.258761 3.891394 7.434638 2.590950 2.072421 34 H 3.393666 2.307503 6.344938 3.353590 2.058698 35 H 4.382849 4.941110 6.928960 2.531792 5.190701 36 H 4.786451 3.888602 5.438758 3.106252 5.164698 37 H 3.829647 4.586540 7.060118 3.847240 5.932807 38 H 5.193088 4.597708 6.379754 0.976568 2.439067 39 H 6.457730 4.491118 4.495504 2.324088 3.846812 40 H 6.933465 2.569963 2.608202 5.837234 5.206065 41 H 8.351477 5.192145 2.596894 4.754385 5.442303 42 H 5.844843 3.433867 6.097999 4.874749 2.130485 43 H 2.445342 6.812447 11.102919 6.169382 6.683880 44 H 7.989750 6.364069 7.067371 4.607797 3.129209 45 H 4.428953 8.668070 12.652708 7.015603 7.900022 46 H 4.904744 7.477807 10.168618 4.045423 6.161444 47 H 6.771439 10.836559 14.517385 8.493530 9.611123 48 H 7.113940 9.933243 12.431513 6.284806 8.261087 6 7 8 9 10 6 N 0.000000 7 N 5.093803 0.000000 8 N 6.965298 2.252689 0.000000 9 N 7.608569 10.732386 12.733057 0.000000 10 C 3.230989 2.969157 4.488045 10.390843 0.000000 11 C 2.494435 4.447391 5.929825 10.046186 1.559950 12 C 3.587302 2.425706 3.605244 10.452236 1.545800 13 C 4.669469 3.409327 4.386215 11.829883 1.533405 14 C 3.018699 5.376506 7.009925 10.085408 2.550052 15 C 1.298405 4.884403 6.488602 8.867677 2.553578 16 C 5.519590 4.296013 4.660028 12.929116 2.574572 17 C 5.495427 3.688843 4.700509 12.221427 2.546873 18 C 1.376536 5.988165 7.756295 6.861725 4.435832 19 C 6.849038 5.215015 5.202816 14.224142 3.864198 20 C 6.830137 4.713756 5.236712 13.573312 3.841973 21 C 6.059442 2.196954 1.323584 12.315029 3.594865 22 C 2.313965 6.459843 7.932400 7.769708 4.804967 23 C 7.391197 5.364038 5.450368 14.494009 4.329290 24 C 2.453226 6.715072 8.616156 5.392294 5.549652 25 C 6.403263 1.322767 1.352569 11.779092 4.116808 26 C 3.743575 7.843571 9.629094 4.830629 6.819550 27 C 2.828298 6.593139 8.676469 4.831227 5.636834 28 C 4.877502 8.717815 10.571931 3.509220 7.924418 29 C 4.213397 7.607078 9.708456 3.509466 6.928247 30 C 5.069974 8.616008 10.612670 2.590977 7.976379 31 C 6.464266 9.754384 11.758246 1.162663 9.295625 32 H 3.327767 4.959207 6.082585 10.933755 2.142264 33 H 2.973386 2.730969 4.162088 9.480906 2.159808 34 H 4.067938 3.300848 3.916562 11.132282 2.193589 35 H 2.788827 5.287393 7.161664 9.302548 2.828825 36 H 4.057092 5.499160 6.959185 11.051039 2.764485 37 H 3.250437 6.381110 7.969303 10.119566 3.498866 38 H 3.788925 1.921114 4.050896 9.739386 1.932030 39 H 5.268642 3.537992 4.939601 11.520431 2.709144 40 H 7.581025 6.051592 5.757987 15.063268 4.726868 41 H 7.571760 5.289480 5.822730 13.982261 4.712028 42 H 6.410534 3.226026 2.152651 12.919300 4.004109 43 H 3.358015 7.318704 8.674568 7.741255 5.824130 44 H 7.105995 2.102384 2.149524 11.944837 4.950608 45 H 4.108463 8.207387 9.827996 5.631446 7.095174 46 H 2.446428 5.910244 8.072038 5.650439 4.878620 47 H 5.844303 9.637706 11.410693 3.492093 8.893809 48 H 4.842049 7.791677 9.956291 3.492745 7.269722 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066614 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155079 3.098698 1.395176 3.813405 4.486563 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672382 4.449996 5.905589 4.275575 2.218705 19 C 4.435438 4.400202 2.450311 4.832711 5.824579 20 C 4.744298 4.800125 2.441084 4.681981 6.168739 21 C 4.896118 2.530897 3.609350 6.111027 5.431400 22 C 3.910863 4.571897 6.187055 4.756934 2.436326 23 C 5.069567 5.082650 2.795979 5.174582 6.526043 24 C 4.938463 5.579265 7.045059 5.325968 3.582485 25 C 5.634057 3.474969 4.213470 6.560456 6.142896 26 C 6.169020 6.680384 8.326415 6.619303 4.728365 27 C 5.218690 5.879024 7.078352 5.346692 4.120641 28 C 7.360438 7.819845 9.434183 7.689406 5.975595 29 C 6.581062 7.144764 8.348210 6.620468 5.505773 30 C 7.542277 8.027936 9.448909 7.694507 6.305338 31 C 8.916433 9.353307 10.749433 8.998826 7.715494 32 H 1.094339 2.812397 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149462 2.579401 34 H 2.762756 1.089947 2.829973 4.230684 3.124558 35 H 2.165275 4.185008 3.537875 1.091003 2.743820 36 H 2.170605 4.234961 2.692069 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718730 38 H 3.220052 2.409675 2.727011 3.781539 3.745976 39 H 3.762002 3.869222 2.130359 3.645900 4.943598 40 H 5.145092 5.084899 3.426300 5.607355 6.464669 41 H 5.629058 5.707706 3.426358 5.391035 7.026957 42 H 5.086385 2.870331 3.919240 6.387159 5.615878 43 H 4.944812 5.449398 7.188712 5.797062 3.496167 44 H 6.481071 4.457969 5.010570 7.275188 6.979244 45 H 6.356980 6.821885 8.582099 6.943280 4.859595 46 H 4.565199 5.319344 6.248955 4.562660 3.713254 47 H 8.300203 8.702523 10.410458 8.673916 6.872185 48 H 7.043919 7.603119 8.609061 6.935560 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814387 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286215 6.826530 4.501793 4.967775 22 C 6.654404 7.289128 1.372955 8.007504 8.555833 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917202 7.797227 1.469654 9.267090 9.165127 25 C 4.877425 4.314678 7.252694 5.542763 5.040437 26 C 9.117269 9.143827 2.509714 10.483642 10.510468 27 C 8.133913 7.595277 2.481095 9.431031 8.962508 28 C 10.316540 10.141565 3.778458 11.674537 11.520296 29 C 9.454960 8.764074 3.760550 10.735108 10.120889 30 C 10.473395 9.976709 4.270777 11.794227 11.348885 31 C 11.819994 11.195641 5.699072 13.126122 12.557740 32 H 2.736680 3.856227 4.305583 3.967577 4.822956 33 H 4.135617 4.487367 3.628916 5.466149 5.742811 34 H 2.891524 4.123768 4.787425 4.167559 5.117464 35 H 4.548023 3.839391 4.089584 5.566249 4.988448 36 H 3.346973 3.002523 5.342226 4.128540 3.842474 37 H 4.527335 4.630584 4.294431 5.488978 5.574075 38 H 4.015313 2.893671 4.928858 5.069001 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781605 7.099795 4.361675 5.342907 43 H 7.572969 8.328507 2.219776 8.915375 9.581939 44 H 5.763282 4.862497 7.957100 6.323622 5.493064 45 H 9.229227 9.525573 2.744174 10.600393 10.868372 46 H 7.384701 6.650135 2.668758 8.634151 8.002350 47 H 11.240546 11.164868 4.653918 12.608456 12.543389 48 H 9.804414 8.857272 4.628126 11.028250 10.178754 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039554 8.844993 0.000000 24 C 7.829504 2.537077 9.800747 0.000000 25 C 2.089262 7.654298 5.589872 7.957207 0.000000 26 C 8.832743 3.023223 11.093411 1.402930 9.030979 27 C 8.047514 3.775619 9.772231 1.402359 7.829257 28 C 9.883707 4.406631 12.200184 2.424392 9.869757 29 C 9.185944 4.956930 11.006898 2.425271 8.778390 30 C 10.048663 5.215270 12.166174 2.801318 9.758687 31 C 11.280740 6.619935 13.437502 4.229632 10.842470 32 H 4.931889 4.210330 4.841159 5.685562 6.023749 33 H 3.201079 3.814168 6.125395 4.662923 3.870504 34 H 2.644239 4.596453 5.107482 6.057233 4.134349 35 H 6.395064 4.866630 5.723281 4.890082 6.515653 36 H 6.130168 5.780582 4.312109 6.390231 6.560755 37 H 6.992281 4.638632 5.929267 5.349240 7.579683 38 H 3.676277 5.656391 5.115818 5.627107 3.138940 39 H 4.673776 7.271873 3.372226 7.419983 4.258816 40 H 5.013296 8.508960 2.162165 9.982559 6.291776 41 H 5.752771 9.428326 2.144642 9.837122 5.505491 42 H 1.081205 6.933260 5.137593 8.217434 3.149046 43 H 7.602563 1.080619 9.816388 2.947119 8.460689 44 H 3.135031 8.473557 6.176473 8.521398 1.081467 45 H 8.944188 2.725133 11.329592 2.165028 9.367561 46 H 7.483754 4.041564 8.876639 2.146432 7.166368 47 H 10.711937 5.065676 13.185162 3.407463 10.756141 48 H 9.546292 5.899338 11.167689 3.408631 8.920780 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806951 6.137000 8.074143 7.515954 8.388964 33 H 5.702547 5.025567 6.817164 6.259914 7.062661 34 H 7.053610 6.555658 8.283041 7.862143 8.645667 35 H 6.244851 4.653574 7.180625 5.842743 7.012812 36 H 7.699471 6.337482 8.754508 7.578625 8.706193 37 H 6.537430 5.502549 7.626095 6.755982 7.725622 38 H 6.922945 5.327258 7.787095 6.403169 7.564574 39 H 8.795947 7.039789 9.685858 8.116213 9.387720 40 H 11.140767 10.253900 12.380376 11.585421 12.589271 41 H 11.208748 9.502743 12.145376 10.583333 11.865253 42 H 9.154023 8.592150 10.284717 9.786319 10.577815 43 H 2.914460 4.322625 4.250901 5.322127 5.296511 44 H 9.592834 8.246574 10.320223 9.076306 10.086608 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382986 3.255843 0.000000 34 H 10.009896 2.600632 1.779359 0.000000 35 H 8.253044 3.058782 4.262323 4.741965 0.000000 36 H 9.983772 2.497215 4.715092 4.522282 1.776201 37 H 9.031872 2.474114 4.856192 4.871232 1.774237 38 H 8.735412 4.031689 2.595585 3.460929 3.485538 39 H 10.538010 4.316361 4.524811 4.583186 3.536934 40 H 13.947834 4.492463 6.144168 4.647941 6.436503 41 H 13.011067 5.802918 6.595918 6.117681 5.550416 42 H 11.855749 4.892659 3.584227 2.543384 6.828132 43 H 6.630501 5.142562 4.653854 5.377223 5.923075 44 H 11.074608 6.955242 4.764881 5.186565 7.110759 45 H 4.579415 6.841234 5.856532 7.034399 6.728178 46 H 4.595267 5.568562 4.592570 6.086783 3.763624 47 H 2.674669 8.952497 7.678801 9.101131 8.210664 48 H 2.674656 8.044173 6.784670 8.412523 6.042033 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982950 4.816764 0.000000 39 H 3.162308 4.703728 2.407470 0.000000 40 H 4.931338 6.133345 6.047616 4.950174 0.000000 41 H 4.514434 6.282046 4.762393 2.499009 4.299208 42 H 6.394131 7.165900 4.506794 5.344419 4.653012 43 H 6.815871 5.598948 6.650982 8.332525 9.348823 44 H 7.244220 8.325858 3.662486 4.640532 7.107510 45 H 8.026999 6.782111 7.417610 9.289784 11.168899 46 H 5.484416 4.851368 4.468962 6.039749 9.508490 47 H 9.750053 8.557683 8.798302 10.735775 13.276495 48 H 7.809806 7.143990 6.524337 8.104460 11.935802 41 42 43 44 45 41 H 0.000000 42 H 6.217616 0.000000 43 H 10.473561 7.597251 0.000000 44 H 5.767373 4.166331 9.282244 0.000000 45 H 11.639393 9.143675 2.246332 10.010814 0.000000 46 H 8.494676 8.088067 4.795984 7.560474 4.296989 47 H 13.190830 11.066319 4.697611 11.212100 2.451831 48 H 10.536166 10.232726 6.345083 9.104826 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760318 0.0623261 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3957912551 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000004 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2258. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1450 403. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 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 0.000000329 -0.000002842 -0.000002000 2 9 0.000000239 -0.000002242 -0.000000595 3 9 -0.000000087 0.000001171 -0.000000163 4 8 -0.000000227 0.000001198 0.000000565 5 7 0.000000100 -0.000001105 0.000002821 6 7 0.000000141 -0.000000145 -0.000001142 7 7 -0.000000351 0.000000356 0.000003434 8 7 0.000000193 -0.000001138 0.000004674 9 7 -0.000000411 0.000002436 0.000000043 10 6 0.000000143 -0.000000067 0.000000116 11 6 0.000000125 -0.000000325 -0.000001603 12 6 0.000000135 -0.000001225 0.000001130 13 6 -0.000000046 0.000000403 -0.000000256 14 6 0.000000038 0.000000953 -0.000002681 15 6 0.000000335 -0.000000990 -0.000001536 16 6 0.000000064 -0.000000841 -0.000000252 17 6 -0.000000254 0.000001783 0.000000319 18 6 0.000000046 -0.000001035 -0.000001372 19 6 0.000000023 -0.000000548 -0.000000503 20 6 -0.000000317 0.000002015 0.000000354 21 6 -0.000000138 -0.000001782 0.000003431 22 6 0.000000541 -0.000002574 -0.000001737 23 6 -0.000000034 0.000000929 -0.000000243 24 6 0.000000165 -0.000000336 -0.000001007 25 6 -0.000000537 0.000000256 0.000004852 26 6 0.000000130 -0.000001117 -0.000001294 27 6 -0.000000166 0.000001235 -0.000000706 28 6 -0.000000046 -0.000000453 -0.000000956 29 6 -0.000000161 0.000001965 -0.000000268 30 6 -0.000000051 0.000001135 -0.000000562 31 6 -0.000000038 0.000001934 -0.000000363 32 1 0.000000301 -0.000001322 -0.000001943 33 1 0.000000142 -0.000001413 0.000001344 34 1 0.000000190 -0.000002409 0.000000832 35 1 -0.000000088 0.000001961 -0.000002237 36 1 -0.000000026 0.000001435 -0.000002688 37 1 0.000000150 0.000000668 -0.000003804 38 1 -0.000000297 0.000001448 0.000001707 39 1 -0.000000290 0.000002659 0.000000627 40 1 0.000000232 -0.000001478 -0.000000746 41 1 -0.000000403 0.000003187 0.000000539 42 1 0.000000110 -0.000002894 0.000003216 43 1 0.000000594 -0.000003441 -0.000001860 44 1 -0.000000446 0.000000997 0.000005650 45 1 0.000000289 -0.000002411 -0.000001405 46 1 -0.000000197 0.000001892 -0.000000582 47 1 0.000000219 -0.000001075 -0.000001005 48 1 -0.000000361 0.000003189 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005650 RMS 0.000001526 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 0.000000065 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= 7.00D-11 DEPred=-1.24D-11 R=-5.64D+00 Trust test=-5.64D+00 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-6.63131838D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22722 0.77278 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 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2.07366 A74 2.09914 0.00000 0.00000 -0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 -0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 -0.00000 0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 0.00000 2.09587 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14154 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 -0.00000 0.00000 -0.00388 D4 3.14073 0.00000 -0.00001 -0.00000 -0.00001 3.14072 D5 -2.81055 -0.00000 -0.00000 0.00000 -0.00000 -2.81055 D6 -0.73050 0.00000 -0.00000 0.00000 0.00000 -0.73050 D7 1.39077 -0.00000 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-0.00084 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14103 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000052 0.000004 NO Predicted change in Energy=-5.020820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701375 2.561192 2 9 0 -3.564268 -1.136307 1.728140 3 9 0 -6.998724 -1.092925 -1.443942 4 8 0 -0.864811 0.296763 -1.249729 5 7 0 -2.135895 2.031926 0.742689 6 7 0 1.551023 -1.019909 0.226955 7 7 0 -1.833862 2.740146 -0.365688 8 7 0 -3.515694 3.729789 0.759769 9 7 0 8.659675 0.910916 -1.678113 10 6 0 -1.554962 -0.206875 -0.135087 11 6 0 -0.884063 -1.560070 0.255043 12 6 0 -1.434260 0.798757 1.032660 13 6 0 -3.029955 -0.450569 -0.476177 14 6 0 -0.801538 -2.504381 -0.945384 15 6 0 0.479744 -1.381698 0.865175 16 6 0 -3.962326 -0.899075 0.459793 17 6 0 -3.507830 -0.232045 -1.769786 18 6 0 2.650982 -0.965549 1.052778 19 6 0 -5.296979 -1.122476 0.166606 20 6 0 -4.838920 -0.442347 -2.115222 21 6 0 -3.140147 2.632422 1.397440 22 6 0 2.402170 -1.304275 2.359821 23 6 0 -5.712412 -0.884554 -1.134647 24 6 0 3.947838 -0.566669 0.488029 25 6 0 -2.691181 3.746062 -0.312311 26 6 0 5.110762 -0.517875 1.271253 27 6 0 4.033821 -0.223832 -0.869056 28 6 0 6.322876 -0.138918 0.720187 29 6 0 5.241076 0.156641 -1.431943 30 6 0 6.395033 0.201299 -0.638401 31 6 0 7.643431 0.592505 -1.211586 32 1 0 -1.525319 -2.012130 1.017939 33 1 0 -0.377113 1.029837 1.187026 34 1 0 -1.850473 0.392193 1.954320 35 1 0 -0.146616 -2.086707 -1.711486 36 1 0 -1.792527 -2.664954 -1.377579 37 1 0 -0.401288 -3.472327 -0.633007 38 1 0 -1.066618 1.250620 -1.305542 39 1 0 -2.801698 0.105751 -2.519908 40 1 0 -5.984013 -1.469551 0.929080 41 1 0 -5.197458 -0.269587 -3.123649 42 1 0 -3.552827 2.246290 2.319179 43 1 0 3.084786 -1.344047 3.196596 44 1 0 -2.712583 4.514158 -1.073324 45 1 0 5.075952 -0.778977 2.323684 46 1 0 3.135670 -0.260232 -1.475042 47 1 0 7.215949 -0.105053 1.334887 48 1 0 5.296540 0.420033 -2.482861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057324 3.612349 6.180061 2.931923 0.000000 6 N 2.560017 5.332289 8.711796 3.122574 4.813839 7 N 5.913827 4.733425 6.521569 2.773213 1.349556 8 N 7.137520 4.961752 6.344006 4.780264 2.187893 9 N 9.346055 12.853734 15.787834 9.553876 11.120310 10 C 3.849573 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655245 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080691 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254168 9.968283 4.388140 5.656431 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647152 21 C 5.939215 3.806909 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124972 5.859981 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635058 11.128193 5.189115 6.620375 25 C 7.055329 5.363138 6.576573 4.013982 2.087973 26 C 4.698442 8.709039 12.423471 6.536548 7.700318 27 C 4.972833 8.081398 11.081645 4.940903 6.763990 28 C 6.072931 9.988313 13.529916 7.465470 8.732920 29 C 6.289789 9.444148 12.303425 6.110212 7.916149 30 C 6.761423 10.323633 13.480232 7.286163 8.833761 31 C 8.185746 11.715089 14.740671 8.513466 10.076028 32 H 2.767336 2.329971 6.071570 3.302965 4.099141 33 H 3.258782 3.891394 7.434638 2.590950 2.072422 34 H 3.393680 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941117 6.928966 2.531788 5.190698 36 H 4.786445 3.888614 5.438765 3.106247 5.164699 37 H 3.829633 4.586551 7.060123 3.847237 5.932807 38 H 5.193102 4.597707 6.379753 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846815 40 H 6.933467 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844859 3.433863 6.098003 4.874750 2.130485 43 H 2.445343 6.812448 11.102920 6.169390 6.683888 44 H 7.989770 6.364065 7.067371 4.607798 3.129209 45 H 4.428953 8.668089 12.652722 7.015637 7.900092 46 H 4.904741 7.477771 10.168593 4.045350 6.161308 47 H 6.771440 10.836568 14.517393 8.493549 9.611158 48 H 7.113939 9.933209 12.431488 6.284748 8.260960 6 7 8 9 10 6 N 0.000000 7 N 5.093789 0.000000 8 N 6.965281 2.252688 0.000000 9 N 7.608568 10.732328 12.732986 0.000000 10 C 3.230982 2.969158 4.488046 10.390823 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587286 2.425706 3.605244 10.452196 1.545800 13 C 4.669465 3.409327 4.386217 11.829867 1.533406 14 C 3.018705 5.376505 7.009926 10.085421 2.550052 15 C 1.298405 4.884403 6.488600 8.867676 2.553578 16 C 5.519586 4.296011 4.660026 12.929101 2.574573 17 C 5.495424 3.688845 4.700514 12.221413 2.546873 18 C 1.376536 5.988159 7.756284 6.861725 4.435829 19 C 6.849035 5.215013 5.202815 14.224130 3.864198 20 C 6.830135 4.713757 5.236718 13.573300 3.841973 21 C 6.059425 2.196954 1.323584 12.314967 3.594865 22 C 2.313965 6.459853 7.932406 7.769708 4.804971 23 C 7.391195 5.364037 5.450370 14.493998 4.329291 24 C 2.453225 6.715052 8.616131 5.392294 5.549644 25 C 6.403248 1.322767 1.352569 11.779025 4.116809 26 C 3.743574 7.843601 9.629123 4.830630 6.819560 27 C 2.828297 6.593045 8.676368 4.831227 5.636798 28 C 4.877501 8.717828 10.571941 3.509220 7.924422 29 C 4.213396 7.606980 9.708347 3.509466 6.928212 30 C 5.069973 8.615964 10.612616 2.590977 7.976363 31 C 6.464265 9.754332 11.758183 1.162663 9.295607 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973366 2.730970 4.162088 9.480860 2.159808 34 H 4.067923 3.300848 3.916562 11.132244 2.193589 35 H 2.788832 5.287389 7.161663 9.302560 2.828823 36 H 4.057096 5.499158 6.959188 11.051050 2.764485 37 H 3.250447 6.381109 7.969305 10.119591 3.498866 38 H 3.788917 1.921114 4.050896 9.739353 1.932030 39 H 5.268638 3.537995 4.939608 11.520416 2.709143 40 H 7.581023 6.051588 5.757985 15.063256 4.726869 41 H 7.571758 5.289482 5.822737 13.982250 4.712028 42 H 6.410518 3.226026 2.152651 12.919240 4.004111 43 H 3.358015 7.318716 8.674576 7.741255 5.824134 44 H 7.105980 2.102384 2.149524 11.944764 4.950609 45 H 4.108460 8.207465 9.828081 5.631447 7.095201 46 H 2.446427 5.910092 8.071882 5.650439 4.878561 47 H 5.844302 9.637748 11.410737 3.492092 8.893822 48 H 4.842048 7.791532 9.956133 3.492745 7.269672 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449987 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938462 5.579247 7.045053 5.325973 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169019 6.680401 8.326423 6.619289 4.728364 27 C 5.218689 5.878956 7.078325 5.346721 4.120640 28 C 7.360436 7.819849 9.434186 7.689397 5.975594 29 C 6.581060 7.144697 8.348182 6.620496 5.505772 30 C 7.542275 8.027903 9.448897 7.694517 6.305336 31 C 8.916431 9.353270 10.749419 8.998838 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699323 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919242 6.387162 5.615875 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979244 45 H 6.356978 6.821938 8.582121 6.943250 4.859594 46 H 4.565197 5.319237 6.248911 4.562713 3.713252 47 H 8.300201 8.702547 10.410470 8.673898 6.872184 48 H 7.043918 7.603024 8.609021 6.935603 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286220 6.826519 4.501792 4.967779 22 C 6.654405 7.289131 1.372955 8.007505 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797223 1.469654 9.267086 9.165124 25 C 4.877423 4.314682 7.252687 5.542762 5.040440 26 C 9.117276 9.143836 2.509713 10.483647 10.510475 27 C 8.133890 7.595253 2.481095 9.431011 8.962489 28 C 10.316542 10.141569 3.778457 11.674539 11.520300 29 C 9.454936 8.764049 3.760550 10.735087 10.120868 30 C 10.473383 9.976698 4.270777 11.794217 11.348876 31 C 11.819980 11.195628 5.699072 13.126111 12.557729 32 H 2.736681 3.856224 4.305582 3.967577 4.822953 33 H 4.135617 4.487368 3.628905 5.466149 5.742812 34 H 2.891524 4.123769 4.787415 4.167559 5.117465 35 H 4.548030 3.839392 4.089585 5.566257 4.988451 36 H 3.346983 3.002522 5.342227 4.128550 3.842475 37 H 4.527343 4.630583 4.294433 5.488986 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781610 7.099784 4.361676 5.342912 43 H 7.572971 8.328510 2.219776 8.915375 9.581941 44 H 5.763280 4.862500 7.957093 6.323620 5.493068 45 H 9.229246 9.525594 2.744174 10.600409 10.868390 46 H 7.384664 6.650094 2.668757 8.634120 8.002317 47 H 11.240556 11.164880 4.653918 12.608465 12.543400 48 H 9.804380 8.857234 4.628126 11.028220 10.178723 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829479 2.537077 9.800743 0.000000 25 C 2.089262 7.654307 5.589873 7.957184 0.000000 26 C 8.832768 3.023224 11.093418 1.402930 9.031011 27 C 8.047422 3.775618 9.772213 1.402359 7.829156 28 C 9.883714 4.406631 12.200187 2.424391 9.869770 29 C 9.185848 4.956929 11.006878 2.425270 8.778281 30 C 10.048615 5.215270 12.166165 2.801318 9.758636 31 C 11.280684 6.619936 13.437491 4.229631 10.842409 32 H 4.931892 4.210330 4.841158 5.685562 6.023752 33 H 3.201079 3.814176 6.125396 4.662900 3.870504 34 H 2.644239 4.596455 5.107483 6.057214 4.134350 35 H 6.395063 4.866626 5.723287 4.890086 6.515651 36 H 6.130171 5.780579 4.312115 6.390234 6.560755 37 H 6.992283 4.638625 5.929271 5.349250 7.579683 38 H 3.676277 5.656401 5.115816 5.627096 3.138940 39 H 4.673782 7.271876 3.372226 7.419979 4.258822 40 H 5.013294 8.508959 2.162165 9.982554 6.291773 41 H 5.752776 9.428328 2.144642 9.837120 5.505496 42 H 1.081205 6.933263 5.137597 8.217410 3.149046 43 H 7.602569 1.080620 9.816389 2.947119 8.460700 44 H 3.135031 8.473567 6.176473 8.521376 1.081467 45 H 8.944263 2.725134 11.329607 2.165027 9.367647 46 H 7.483614 4.041562 8.876610 2.146432 7.166208 47 H 10.711974 5.065678 13.185171 3.407463 10.756188 48 H 9.546155 5.899337 11.167661 3.408630 8.920619 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702568 5.025485 6.817168 6.259834 7.062621 34 H 7.053623 6.555597 8.283043 7.862081 8.645635 35 H 6.244837 4.653605 7.180616 5.842771 7.012821 36 H 7.699459 6.337508 8.754499 7.578650 8.706201 37 H 6.537407 5.502602 7.626082 6.756033 7.725642 38 H 6.922967 5.327195 7.787106 6.403106 7.564548 39 H 8.795956 7.039762 9.685863 8.116186 9.387708 40 H 11.140772 10.253882 12.380377 11.585402 12.589262 41 H 11.208756 9.502725 12.145380 10.583314 11.865245 42 H 9.154044 8.592064 10.284722 9.786229 10.577768 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592869 8.246469 10.320239 9.076192 10.086555 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382943 3.255846 0.000000 34 H 10.009860 2.600635 1.779359 0.000000 35 H 8.253054 3.058782 4.262317 4.741963 0.000000 36 H 9.983782 2.497216 4.715091 4.522284 1.776201 37 H 9.031895 2.474115 4.856190 4.871233 1.774238 38 H 8.735382 4.031689 2.595585 3.460929 3.485534 39 H 10.537996 4.316356 4.524811 4.583187 3.536931 40 H 13.947822 4.492465 6.144168 4.647941 6.436511 41 H 13.011058 5.802914 6.595919 6.117682 5.550418 42 H 11.855694 4.892663 3.584227 2.543385 6.828133 43 H 6.630501 5.142563 4.653863 5.377226 5.923071 44 H 11.074543 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856596 7.034446 6.728147 46 H 4.595267 5.568565 4.592442 6.086690 3.763683 47 H 2.674669 8.952495 7.678830 9.101151 8.210645 48 H 2.674656 8.044176 6.784561 8.412439 6.042077 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162301 4.703723 2.407470 0.000000 40 H 4.931350 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653011 43 H 6.815868 5.598941 6.650993 8.332529 9.348823 44 H 7.244220 8.325858 3.662486 4.640539 7.107506 45 H 8.026971 6.782058 7.417662 9.289806 11.168913 46 H 5.484461 4.851458 4.468851 6.039704 9.508462 47 H 9.750036 8.557653 8.798331 10.735788 13.276502 48 H 7.809844 7.144065 6.524242 8.104419 11.935775 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473563 7.597255 0.000000 44 H 5.767378 4.166331 9.282256 0.000000 45 H 11.639410 9.143745 2.246335 10.010905 0.000000 46 H 8.494646 8.087938 4.795982 7.560307 4.296988 47 H 13.190841 11.066353 4.697613 11.212152 2.451832 48 H 10.536137 10.232599 6.345081 9.104653 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965332119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 28. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2335 2249. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 28. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3235 561. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 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 0.000000456 -0.000002893 -0.000001920 2 9 0.000000309 -0.000002230 -0.000000687 3 9 -0.000000111 0.000001163 -0.000000187 4 8 -0.000000181 0.000001320 0.000000549 5 7 -0.000000136 -0.000000994 0.000002831 6 7 0.000000153 -0.000000167 -0.000001283 7 7 -0.000000149 0.000000316 0.000003345 8 7 -0.000000120 -0.000001243 0.000004936 9 7 -0.000000288 0.000002460 -0.000000030 10 6 0.000000003 0.000000009 0.000000087 11 6 0.000000107 -0.000000366 -0.000001602 12 6 0.000000105 -0.000001357 0.000001209 13 6 -0.000000026 0.000000339 0.000000001 14 6 0.000000039 0.000001007 -0.000002650 15 6 0.000000221 -0.000000973 -0.000001503 16 6 0.000000079 -0.000000816 -0.000000372 17 6 -0.000000225 0.000001768 0.000000308 18 6 0.000000173 -0.000001040 -0.000001359 19 6 0.000000094 -0.000000562 -0.000000470 20 6 -0.000000275 0.000002066 0.000000261 21 6 -0.000000054 -0.000001742 0.000003530 22 6 0.000000399 -0.000002561 -0.000001705 23 6 -0.000000102 0.000000890 -0.000000109 24 6 0.000000101 -0.000000311 -0.000001083 25 6 -0.000000313 0.000000176 0.000004732 26 6 0.000000179 -0.000001122 -0.000001169 27 6 -0.000000107 0.000001224 -0.000000706 28 6 0.000000095 -0.000000412 -0.000000893 29 6 -0.000000217 0.000001939 -0.000000413 30 6 -0.000000097 0.000001143 -0.000000558 31 6 -0.000000202 0.000001877 -0.000000251 32 1 0.000000261 -0.000001290 -0.000001966 33 1 0.000000106 -0.000001391 0.000001332 34 1 0.000000232 -0.000002372 0.000000805 35 1 -0.000000102 0.000001922 -0.000002241 36 1 -0.000000012 0.000001432 -0.000002686 37 1 0.000000142 0.000000676 -0.000003794 38 1 -0.000000271 0.000001419 0.000001686 39 1 -0.000000347 0.000002667 0.000000601 40 1 0.000000226 -0.000001477 -0.000000764 41 1 -0.000000409 0.000003198 0.000000502 42 1 0.000000186 -0.000002883 0.000003102 43 1 0.000000515 -0.000003462 -0.000001848 44 1 -0.000000445 0.000001021 0.000005618 45 1 0.000000366 -0.000002327 -0.000001464 46 1 -0.000000180 0.000001863 -0.000000603 47 1 0.000000190 -0.000001057 -0.000000985 48 1 -0.000000366 0.000003157 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000021 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= -9.82D-11 DEPred=-5.02D-11 R= 1.96D+00 Trust test= 1.96D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-6.76423834D-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: 0.73285 0.26715 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.645723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701378 2.561187 2 9 0 -3.564267 -1.136309 1.728139 3 9 0 -6.998726 -1.092923 -1.443939 4 8 0 -0.864813 0.296766 -1.249730 5 7 0 -2.135896 2.031925 0.742693 6 7 0 1.551023 -1.019909 0.226951 7 7 0 -1.833866 2.740147 -0.365683 8 7 0 -3.515695 3.729787 0.759780 9 7 0 8.659680 0.910909 -1.678110 10 6 0 -1.554963 -0.206874 -0.135089 11 6 0 -0.884063 -1.560070 0.255038 12 6 0 -1.434259 0.798755 1.032660 13 6 0 -3.029956 -0.450568 -0.476178 14 6 0 -0.801538 -2.504378 -0.945392 15 6 0 0.479744 -1.381699 0.865170 16 6 0 -3.962326 -0.899075 0.459793 17 6 0 -3.507832 -0.232041 -1.769785 18 6 0 2.650982 -0.965549 1.052775 19 6 0 -5.296979 -1.122476 0.166607 20 6 0 -4.838923 -0.442343 -2.115221 21 6 0 -3.140146 2.632419 1.397448 22 6 0 2.402169 -1.304276 2.359818 23 6 0 -5.712414 -0.884551 -1.134645 24 6 0 3.947839 -0.566669 0.488028 25 6 0 -2.691185 3.746063 -0.312302 26 6 0 5.110757 -0.517852 1.271258 27 6 0 4.033828 -0.223855 -0.869063 28 6 0 6.322872 -0.138897 0.720194 29 6 0 5.241084 0.156616 -1.431949 30 6 0 6.395036 0.201296 -0.638399 31 6 0 7.643435 0.592501 -1.211584 32 1 0 -1.525319 -2.012132 1.017933 33 1 0 -0.377112 1.029836 1.187025 34 1 0 -1.850470 0.392189 1.954320 35 1 0 -0.146615 -2.086701 -1.711493 36 1 0 -1.792526 -2.664950 -1.377587 37 1 0 -0.401287 -3.472324 -0.633017 38 1 0 -1.066621 1.250623 -1.305542 39 1 0 -2.801701 0.105755 -2.519908 40 1 0 -5.984012 -1.469551 0.929081 41 1 0 -5.197462 -0.269582 -3.123647 42 1 0 -3.552823 2.246285 2.319187 43 1 0 3.084785 -1.344051 3.196593 44 1 0 -2.712589 4.514160 -1.073314 45 1 0 5.075941 -0.778934 2.323695 46 1 0 3.135681 -0.260272 -1.475053 47 1 0 7.215940 -0.105015 1.334899 48 1 0 5.296553 0.419990 -2.482870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057321 3.612347 6.180060 2.931924 0.000000 6 N 2.560017 5.332289 8.711797 3.122576 4.813839 7 N 5.913826 4.733423 6.521567 2.773213 1.349556 8 N 7.137517 4.961750 6.344006 4.780265 2.187893 9 N 9.346055 12.853735 15.787839 9.553881 11.120315 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656430 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395746 4.108254 2.353428 4.133873 4.647153 21 C 5.939211 3.806908 6.069620 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124973 5.859979 23 C 7.489815 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635057 11.128195 5.189117 6.620375 25 C 7.055327 5.363136 6.576571 4.013982 2.087973 26 C 4.698442 8.709034 12.423469 6.536545 7.700306 27 C 4.972833 8.081403 11.081651 4.940914 6.764007 28 C 6.072930 9.988309 13.529915 7.465469 8.732911 29 C 6.289789 9.444152 12.303432 6.110223 7.916165 30 C 6.761423 10.323633 13.480235 7.286168 8.833765 31 C 8.185746 11.715090 14.740675 8.513471 10.076033 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258781 3.891394 7.434638 2.590950 2.072422 34 H 3.393676 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941119 6.928969 2.531788 5.190698 36 H 4.786445 3.888617 5.438767 3.106245 5.164699 37 H 3.829635 4.586553 7.060123 3.847237 5.932807 38 H 5.193102 4.597706 6.379752 0.976568 2.439067 39 H 6.457733 4.491118 4.495504 2.324086 3.846817 40 H 6.933464 2.569963 2.608202 5.837234 5.206061 41 H 8.351477 5.192145 2.596894 4.754383 5.442307 42 H 5.844854 3.433863 6.098005 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169391 6.683886 44 H 7.989768 6.364063 7.067369 4.607799 3.129209 45 H 4.428953 8.668080 12.652717 7.015629 7.900069 46 H 4.904742 7.477779 10.168602 4.045369 6.161338 47 H 6.771439 10.836562 14.517391 8.493545 9.611142 48 H 7.113939 9.933216 12.431498 6.284763 8.260986 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965282 2.252688 0.000000 9 N 7.608569 10.732338 12.732994 0.000000 10 C 3.230982 2.969157 4.488047 10.390827 0.000000 11 C 2.494435 4.447391 5.929826 10.046185 1.559950 12 C 3.587285 2.425707 3.605244 10.452199 1.545800 13 C 4.669466 3.409326 4.386217 11.829871 1.533406 14 C 3.018705 5.376505 7.009927 10.085420 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296009 4.660025 12.929103 2.574573 17 C 5.495426 3.688844 4.700516 12.221419 2.546873 18 C 1.376536 5.988160 7.756283 6.861725 4.435829 19 C 6.849036 5.215011 5.202814 14.224133 3.864198 20 C 6.830136 4.713756 5.236719 13.573306 3.841973 21 C 6.059425 2.196954 1.323584 12.314972 3.594866 22 C 2.313965 6.459853 7.932403 7.769708 4.804970 23 C 7.391196 5.364035 5.450370 14.494002 4.329291 24 C 2.453225 6.715055 8.616131 5.392294 5.549644 25 C 6.403250 1.322767 1.352569 11.779035 4.116809 26 C 3.743574 7.843591 9.629108 4.830630 6.819556 27 C 2.828297 6.593066 8.676388 4.831227 5.636806 28 C 4.877501 8.717821 10.571929 3.509220 7.924419 29 C 4.213396 7.607001 9.708367 3.509466 6.928219 30 C 5.069973 8.615971 10.612621 2.590977 7.976365 31 C 6.464265 9.754340 11.758189 1.162663 9.295610 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973365 2.730970 4.162088 9.480862 2.159808 34 H 4.067921 3.300848 3.916562 11.132245 2.193589 35 H 2.788832 5.287389 7.161663 9.302559 2.828824 36 H 4.057096 5.499157 6.959188 11.051050 2.764484 37 H 3.250446 6.381109 7.969305 10.119589 3.498866 38 H 3.788920 1.921114 4.050897 9.739360 1.932030 39 H 5.268640 3.537996 4.939610 11.520423 2.709143 40 H 7.581024 6.051586 5.757983 15.063258 4.726869 41 H 7.571760 5.289481 5.822740 13.982257 4.712028 42 H 6.410517 3.226026 2.152651 12.919243 4.004111 43 H 3.358015 7.318716 8.674573 7.741255 5.824134 44 H 7.105983 2.102384 2.149524 11.944777 4.950609 45 H 4.108461 8.207443 9.828052 5.631447 7.095193 46 H 2.446427 5.910127 8.071917 5.650439 4.878575 47 H 5.844302 9.637734 11.410717 3.492092 8.893817 48 H 4.842048 7.791564 9.956166 3.492745 7.269684 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449985 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571900 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579246 7.045054 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680391 8.326420 6.619294 4.728364 27 C 5.218689 5.878967 7.078333 5.346715 4.120640 28 C 7.360436 7.819841 9.434185 7.689401 5.975594 29 C 6.581061 7.144707 8.348189 6.620491 5.505772 30 C 7.542276 8.027905 9.448900 7.694516 6.305337 31 C 8.916432 9.353272 10.749422 8.998837 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615873 43 H 4.944812 5.449402 7.188714 5.797060 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821919 8.582114 6.943259 4.859594 46 H 4.565198 5.319259 6.248923 4.562701 3.713253 47 H 8.300201 8.702534 10.410466 8.673905 6.872184 48 H 7.043918 7.603042 8.609032 6.935594 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286222 6.826517 4.501792 4.967781 22 C 6.654403 7.289130 1.372955 8.007503 8.555834 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797225 1.469654 9.267086 9.165126 25 C 4.877422 4.314682 7.252687 5.542759 5.040440 26 C 9.117272 9.143834 2.509713 10.483644 10.510474 27 C 8.133895 7.595261 2.481095 9.431017 8.962496 28 C 10.316540 10.141569 3.778457 11.674537 11.520300 29 C 9.454942 8.764058 3.760550 10.735093 10.120876 30 C 10.473385 9.976703 4.270777 11.794219 11.348881 31 C 11.819983 11.195633 5.699072 13.126113 12.557735 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787412 4.167559 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342227 4.128553 3.842475 37 H 4.527344 4.630583 4.294434 5.488987 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781613 7.099780 4.361677 5.342915 43 H 7.572968 8.328510 2.219776 8.915373 9.581940 44 H 5.763278 4.862500 7.957095 6.323617 5.493067 45 H 9.229239 9.525588 2.744173 10.600402 10.868385 46 H 7.384674 6.650107 2.668757 8.634129 8.002328 47 H 11.240551 11.164877 4.653918 12.608460 12.543398 48 H 9.804389 8.857247 4.628126 11.028229 10.178735 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039558 8.844992 0.000000 24 C 7.829479 2.537077 9.800745 0.000000 25 C 2.089262 7.654306 5.589871 7.957187 0.000000 26 C 8.832753 3.023223 11.093415 1.402930 9.030999 27 C 8.047439 3.775618 9.772219 1.402359 7.829178 28 C 9.883703 4.406631 12.200186 2.424391 9.869762 29 C 9.185864 4.956929 11.006885 2.425270 8.778304 30 C 10.048618 5.215270 12.166168 2.801318 9.758643 31 C 11.280688 6.619935 13.437495 4.229632 10.842418 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814174 6.125396 4.662899 3.870505 34 H 2.644239 4.596451 5.107483 6.057211 4.134350 35 H 6.395064 4.866627 5.723289 4.890086 6.515651 36 H 6.130173 5.780579 4.312117 6.390235 6.560755 37 H 6.992283 4.638627 5.929272 5.349250 7.579684 38 H 3.676278 5.656401 5.115815 5.627100 3.138941 39 H 4.673784 7.271876 3.372226 7.419981 4.258824 40 H 5.013293 8.508957 2.162165 9.982554 6.291770 41 H 5.752778 9.428328 2.144642 9.837122 5.505496 42 H 1.081205 6.933258 5.137599 8.217407 3.149046 43 H 7.602565 1.080620 9.816388 2.947119 8.460699 44 H 3.135031 8.473567 6.176470 8.521380 1.081467 45 H 8.944236 2.725133 11.329602 2.165027 9.367621 46 H 7.483644 4.041562 8.876620 2.146432 7.166245 47 H 10.711955 5.065677 13.185168 3.407463 10.756170 48 H 9.546182 5.899338 11.167671 3.408630 8.920655 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137002 8.074141 7.515956 8.388964 33 H 5.702556 5.025498 6.817159 6.259845 7.062623 34 H 7.053611 6.555605 8.283034 7.862089 8.645635 35 H 6.244842 4.653599 7.180620 5.842766 7.012820 36 H 7.699463 6.337503 8.754503 7.578645 8.706201 37 H 6.537416 5.502591 7.626089 6.756023 7.725640 38 H 6.922962 5.327211 7.787104 6.403122 7.564554 39 H 8.795955 7.039772 9.685864 8.116195 9.387714 40 H 11.140768 10.253887 12.380375 11.585407 12.589263 41 H 11.208756 9.502733 12.145381 10.583323 11.865251 42 H 9.154028 8.592078 10.284709 9.786242 10.577769 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592857 8.246493 10.320232 9.076217 10.086564 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382944 3.255847 0.000000 34 H 10.009860 2.600636 1.779359 0.000000 35 H 8.253054 3.058782 4.262316 4.741962 0.000000 36 H 9.983782 2.497216 4.715090 4.522285 1.776201 37 H 9.031893 2.474114 4.856190 4.871233 1.774238 38 H 8.735389 4.031689 2.595585 3.460929 3.485533 39 H 10.538002 4.316355 4.524811 4.583187 3.536931 40 H 13.947824 4.492464 6.144168 4.647942 6.436514 41 H 13.011064 5.802913 6.595919 6.117683 5.550420 42 H 11.855696 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653862 5.377222 5.923071 44 H 11.074555 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841230 5.856574 7.034426 6.728156 46 H 4.595267 5.568564 4.592467 6.086708 3.763670 47 H 2.674669 8.952495 7.678815 9.101137 8.210652 48 H 2.674656 8.044176 6.784579 8.412453 6.042068 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703721 2.407470 0.000000 40 H 4.931353 6.133357 6.047613 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344427 4.653011 43 H 6.815868 5.598942 6.650994 8.332529 9.348820 44 H 7.244219 8.325858 3.662487 4.640540 7.107503 45 H 8.026979 6.782074 7.417650 9.289802 11.168906 46 H 5.484451 4.851438 4.468879 6.039718 9.508471 47 H 9.750042 8.557664 8.798324 10.735786 13.276498 48 H 7.809836 7.144049 6.524265 8.104432 11.935783 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473563 7.597249 0.000000 44 H 5.767377 4.166331 9.282256 0.000000 45 H 11.639406 9.143716 2.246333 10.010880 0.000000 46 H 8.494658 8.087965 4.795982 7.560347 4.296988 47 H 13.190840 11.066332 4.697612 11.212135 2.451832 48 H 10.536149 10.232622 6.345081 9.104693 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760315 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964359172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 240. Iteration 1 A*A^-1 deviation from orthogonality is 3.60D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2301 1783. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000459 -0.000002895 -0.000001921 2 9 0.000000309 -0.000002227 -0.000000701 3 9 -0.000000125 0.000001162 -0.000000190 4 8 -0.000000190 0.000001358 0.000000569 5 7 -0.000000013 -0.000001042 0.000002704 6 7 0.000000108 -0.000000170 -0.000001249 7 7 -0.000000258 0.000000288 0.000003492 8 7 -0.000000161 -0.000001107 0.000004827 9 7 -0.000000332 0.000002459 -0.000000009 10 6 -0.000000009 0.000000047 0.000000080 11 6 0.000000132 -0.000000377 -0.000001554 12 6 0.000000088 -0.000001295 0.000001214 13 6 -0.000000030 0.000000312 0.000000018 14 6 0.000000036 0.000001008 -0.000002640 15 6 0.000000197 -0.000000974 -0.000001546 16 6 0.000000118 -0.000000811 -0.000000386 17 6 -0.000000246 0.000001765 0.000000299 18 6 0.000000214 -0.000001053 -0.000001365 19 6 0.000000084 -0.000000561 -0.000000460 20 6 -0.000000255 0.000002068 0.000000264 21 6 0.000000009 -0.000001807 0.000003526 22 6 0.000000408 -0.000002542 -0.000001723 23 6 -0.000000099 0.000000891 -0.000000133 24 6 0.000000103 -0.000000318 -0.000001064 25 6 -0.000000275 0.000000140 0.000004741 26 6 0.000000163 -0.000001148 -0.000001188 27 6 -0.000000129 0.000001235 -0.000000647 28 6 0.000000091 -0.000000466 -0.000000794 29 6 -0.000000315 0.000001970 -0.000000489 30 6 -0.000000175 0.000001110 -0.000000490 31 6 0.000000005 0.000001932 -0.000000349 32 1 0.000000264 -0.000001282 -0.000001975 33 1 0.000000087 -0.000001402 0.000001332 34 1 0.000000232 -0.000002371 0.000000808 35 1 -0.000000097 0.000001919 -0.000002254 36 1 -0.000000013 0.000001431 -0.000002688 37 1 0.000000142 0.000000672 -0.000003797 38 1 -0.000000261 0.000001392 0.000001674 39 1 -0.000000353 0.000002666 0.000000612 40 1 0.000000220 -0.000001477 -0.000000754 41 1 -0.000000407 0.000003194 0.000000506 42 1 0.000000157 -0.000002913 0.000003165 43 1 0.000000514 -0.000003460 -0.000001846 44 1 -0.000000451 0.000001025 0.000005623 45 1 0.000000374 -0.000002350 -0.000001487 46 1 -0.000000178 0.000001890 -0.000000615 47 1 0.000000211 -0.000001078 -0.000000996 48 1 -0.000000356 0.000003190 -0.000000143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000029 Search for a local minimum. Step number 176 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 176 DE= 4.09D-11 DEPred=-4.65D-12 R=-8.81D+00 Trust test=-8.81D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.87554733D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35219 0.64781 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 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0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000008 0.000004 NO Predicted change in Energy=-5.911682D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701377 2.561190 2 9 0 -3.564267 -1.136306 1.728140 3 9 0 -6.998725 -1.092924 -1.443939 4 8 0 -0.864812 0.296764 -1.249730 5 7 0 -2.135895 2.031925 0.742690 6 7 0 1.551023 -1.019909 0.226953 7 7 0 -1.833864 2.740147 -0.365687 8 7 0 -3.515695 3.729787 0.759773 9 7 0 8.659678 0.910913 -1.678111 10 6 0 -1.554962 -0.206875 -0.135088 11 6 0 -0.884063 -1.560070 0.255040 12 6 0 -1.434259 0.798756 1.032659 13 6 0 -3.029955 -0.450569 -0.476178 14 6 0 -0.801538 -2.504380 -0.945388 15 6 0 0.479744 -1.381699 0.865172 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507831 -0.232044 -1.769786 18 6 0 2.650982 -0.965549 1.052777 19 6 0 -5.296979 -1.122475 0.166608 20 6 0 -4.838922 -0.442346 -2.115221 21 6 0 -3.140146 2.632421 1.397443 22 6 0 2.402169 -1.304275 2.359820 23 6 0 -5.712413 -0.884553 -1.134645 24 6 0 3.947839 -0.566669 0.488029 25 6 0 -2.691184 3.746062 -0.312308 26 6 0 5.110760 -0.517867 1.271255 27 6 0 4.033823 -0.223840 -0.869058 28 6 0 6.322875 -0.138911 0.720190 29 6 0 5.241079 0.156633 -1.431945 30 6 0 6.395034 0.201298 -0.638399 31 6 0 7.643433 0.592504 -1.211585 32 1 0 -1.525319 -2.012131 1.017936 33 1 0 -0.377112 1.029837 1.187024 34 1 0 -1.850470 0.392192 1.954320 35 1 0 -0.146615 -2.086705 -1.711489 36 1 0 -1.792527 -2.664952 -1.377583 37 1 0 -0.401288 -3.472326 -0.633011 38 1 0 -1.066619 1.250621 -1.305543 39 1 0 -2.801700 0.105751 -2.519909 40 1 0 -5.984012 -1.469550 0.929082 41 1 0 -5.197460 -0.269586 -3.123647 42 1 0 -3.552825 2.246288 2.319182 43 1 0 3.084785 -1.344049 3.196595 44 1 0 -2.712587 4.514158 -1.073321 45 1 0 5.075948 -0.778962 2.323688 46 1 0 3.135674 -0.260246 -1.475046 47 1 0 7.215946 -0.105040 1.334892 48 1 0 5.296545 0.420018 -2.482864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596230 4.267137 6.292364 0.000000 5 N 5.057323 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711797 3.122576 4.813839 7 N 5.913827 4.733423 6.521568 2.773213 1.349556 8 N 7.137519 4.961750 6.344005 4.780265 2.187893 9 N 9.346055 12.853734 15.787837 9.553879 11.120312 10 C 3.849573 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655244 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388141 5.656430 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939213 3.806907 6.069619 4.199996 1.340827 22 C 1.710502 6.002133 10.143474 5.124973 5.859980 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128194 5.189116 6.620375 25 C 7.055329 5.363136 6.576571 4.013982 2.087973 26 C 4.698442 8.709037 12.423470 6.536548 7.700314 27 C 4.972833 8.081400 11.081648 4.940908 6.763996 28 C 6.072931 9.988310 13.529916 7.465470 8.732916 29 C 6.289789 9.444149 12.303428 6.110216 7.916155 30 C 6.761423 10.323632 13.480234 7.286166 8.833763 31 C 8.185746 11.715089 14.740673 8.513469 10.076030 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258782 3.891394 7.434638 2.590950 2.072422 34 H 3.393677 2.307502 6.344940 3.353590 2.058698 35 H 4.382843 4.941119 6.928968 2.531788 5.190698 36 H 4.786445 3.888617 5.438766 3.106246 5.164699 37 H 3.829634 4.586553 7.060123 3.847237 5.932807 38 H 5.193102 4.597707 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846816 40 H 6.933465 2.569963 2.608202 5.837234 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844857 3.433861 6.098003 4.874750 2.130485 43 H 2.445343 6.812446 11.102918 6.169391 6.683887 44 H 7.989770 6.364063 7.067369 4.607799 3.129209 45 H 4.428953 8.668085 12.652720 7.015635 7.900084 46 H 4.904741 7.477773 10.168597 4.045357 6.161318 47 H 6.771440 10.836565 14.517392 8.493548 9.611152 48 H 7.113939 9.933212 12.431493 6.284754 8.260969 6 7 8 9 10 6 N 0.000000 7 N 5.093790 0.000000 8 N 6.965281 2.252688 0.000000 9 N 7.608568 10.732333 12.732990 0.000000 10 C 3.230982 2.969158 4.488046 10.390825 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587285 2.425707 3.605244 10.452197 1.545800 13 C 4.669465 3.409327 4.386216 11.829869 1.533406 14 C 3.018705 5.376505 7.009926 10.085421 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296010 4.660025 12.929102 2.574573 17 C 5.495425 3.688845 4.700514 12.221417 2.546873 18 C 1.376535 5.988160 7.756284 6.861725 4.435829 19 C 6.849036 5.215012 5.202814 14.224131 3.864198 20 C 6.830135 4.713756 5.236718 13.573303 3.841973 21 C 6.059425 2.196954 1.323584 12.314969 3.594866 22 C 2.313965 6.459854 7.932405 7.769708 4.804971 23 C 7.391196 5.364036 5.450369 14.494000 4.329291 24 C 2.453225 6.715053 8.616131 5.392294 5.549644 25 C 6.403249 1.322767 1.352569 11.779030 4.116809 26 C 3.743574 7.843598 9.629118 4.830630 6.819559 27 C 2.828297 6.593053 8.676375 4.831227 5.636801 28 C 4.877501 8.717826 10.571937 3.509220 7.924421 29 C 4.213396 7.606988 9.708355 3.509466 6.928214 30 C 5.069973 8.615967 10.612619 2.590977 7.976364 31 C 6.464265 9.754336 11.758186 1.162663 9.295608 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973365 2.730970 4.162088 9.480860 2.159808 34 H 4.067921 3.300848 3.916562 11.132243 2.193589 35 H 2.788832 5.287389 7.161663 9.302559 2.828824 36 H 4.057096 5.499158 6.959188 11.051050 2.764484 37 H 3.250447 6.381109 7.969305 10.119590 3.498866 38 H 3.788919 1.921114 4.050897 9.739357 1.932030 39 H 5.268639 3.537996 4.939609 11.520420 2.709143 40 H 7.581024 6.051587 5.757983 15.063257 4.726869 41 H 7.571759 5.289482 5.822738 13.982254 4.712028 42 H 6.410516 3.226026 2.152651 12.919241 4.004111 43 H 3.358015 7.318716 8.674575 7.741255 5.824134 44 H 7.105982 2.102384 2.149524 11.944771 4.950609 45 H 4.108461 8.207458 9.828071 5.631447 7.095198 46 H 2.446427 5.910105 8.071895 5.650440 4.878566 47 H 5.844302 9.637744 11.410730 3.492092 8.893820 48 H 4.842048 7.791544 9.956145 3.492745 7.269676 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571901 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579246 7.045054 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680397 8.326422 6.619291 4.728364 27 C 5.218689 5.878959 7.078328 5.346719 4.120640 28 C 7.360436 7.819846 9.434186 7.689399 5.975594 29 C 6.581060 7.144700 8.348185 6.620494 5.505772 30 C 7.542275 8.027903 9.448898 7.694517 6.305337 31 C 8.916432 9.353270 10.749421 8.998838 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919243 6.387162 5.615874 43 H 4.944812 5.449403 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821931 8.582119 6.943253 4.859594 46 H 4.565197 5.319244 6.248916 4.562709 3.713252 47 H 8.300201 8.702542 10.410468 8.673901 6.872184 48 H 7.043918 7.603030 8.609025 6.935600 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286220 6.826518 4.501791 4.967780 22 C 6.654404 7.289130 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797224 1.469654 9.267086 9.165125 25 C 4.877422 4.314682 7.252687 5.542760 5.040440 26 C 9.117274 9.143836 2.509713 10.483646 10.510475 27 C 8.133892 7.595257 2.481095 9.431013 8.962492 28 C 10.316541 10.141570 3.778457 11.674539 11.520301 29 C 9.454939 8.764053 3.760550 10.735090 10.120872 30 C 10.473384 9.976701 4.270777 11.794218 11.348879 31 C 11.819981 11.195631 5.699072 13.126112 12.557733 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787412 4.167559 5.117466 35 H 4.548031 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342227 4.128552 3.842475 37 H 4.527344 4.630583 4.294434 5.488987 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781611 7.099781 4.361675 5.342913 43 H 7.572969 8.328510 2.219776 8.915373 9.581940 44 H 5.763278 4.862500 7.957095 6.323617 5.493067 45 H 9.229243 9.525592 2.744174 10.600406 10.868388 46 H 7.384667 6.650099 2.668757 8.634124 8.002322 47 H 11.240554 11.164880 4.653918 12.608463 12.543400 48 H 9.804383 8.857240 4.628126 11.028224 10.178728 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039556 8.844993 0.000000 24 C 7.829479 2.537077 9.800744 0.000000 25 C 2.089262 7.654307 5.589871 7.957186 0.000000 26 C 8.832762 3.023223 11.093417 1.402930 9.031007 27 C 8.047428 3.775618 9.772216 1.402359 7.829164 28 C 9.883710 4.406631 12.200187 2.424391 9.869768 29 C 9.185853 4.956929 11.006882 2.425270 8.778290 30 C 10.048616 5.215270 12.166167 2.801318 9.758639 31 C 11.280685 6.619936 13.437494 4.229632 10.842413 32 H 4.931891 4.210329 4.841157 5.685562 6.023751 33 H 3.201079 3.814175 6.125396 4.662898 3.870505 34 H 2.644239 4.596452 5.107483 6.057211 4.134350 35 H 6.395063 4.866626 5.723288 4.890086 6.515651 36 H 6.130172 5.780579 4.312117 6.390235 6.560755 37 H 6.992283 4.638626 5.929272 5.349250 7.579683 38 H 3.676278 5.656402 5.115816 5.627098 3.138941 39 H 4.673783 7.271876 3.372226 7.419980 4.258824 40 H 5.013292 8.508958 2.162165 9.982554 6.291771 41 H 5.752777 9.428328 2.144642 9.837122 5.505496 42 H 1.081205 6.933260 5.137597 8.217408 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460700 44 H 3.135031 8.473568 6.176471 8.521378 1.081467 45 H 8.944253 2.725133 11.329605 2.165027 9.367639 46 H 7.483624 4.041562 8.876614 2.146432 7.166222 47 H 10.711967 5.065677 13.185170 3.407463 10.756183 48 H 9.546165 5.899338 11.167665 3.408630 8.920633 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702563 5.025488 6.817164 6.259837 7.062621 34 H 7.053617 6.555598 8.283038 7.862083 8.645634 35 H 6.244839 4.653603 7.180617 5.842769 7.012821 36 H 7.699461 6.337506 8.754501 7.578648 8.706201 37 H 6.537410 5.502598 7.626085 6.756030 7.725641 38 H 6.922966 5.327201 7.787106 6.403112 7.564551 39 H 8.795956 7.039767 9.685864 8.116190 9.387711 40 H 11.140770 10.253884 12.380376 11.585404 12.589262 41 H 11.208757 9.502729 12.145382 10.583318 11.865249 42 H 9.154037 8.592068 10.284716 9.786233 10.577767 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592866 8.246478 10.320238 9.076202 10.086560 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382942 3.255847 0.000000 34 H 10.009859 2.600636 1.779359 0.000000 35 H 8.253054 3.058782 4.262316 4.741962 0.000000 36 H 9.983782 2.497216 4.715090 4.522285 1.776201 37 H 9.031894 2.474114 4.856190 4.871233 1.774238 38 H 8.735385 4.031689 2.595585 3.460929 3.485534 39 H 10.538000 4.316355 4.524811 4.583187 3.536931 40 H 13.947823 4.492464 6.144168 4.647942 6.436513 41 H 13.011062 5.802913 6.595919 6.117683 5.550419 42 H 11.855695 4.892663 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653863 5.377223 5.923071 44 H 11.074549 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841229 5.856588 7.034437 6.728150 46 H 4.595268 5.568565 4.592450 6.086695 3.763679 47 H 2.674670 8.952495 7.678824 9.101144 8.210647 48 H 2.674656 8.044176 6.784566 8.412443 6.042074 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162299 4.703722 2.407471 0.000000 40 H 4.931353 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394138 7.165903 4.506795 5.344425 4.653010 43 H 6.815868 5.598942 6.650994 8.332529 9.348821 44 H 7.244219 8.325858 3.662487 4.640540 7.107503 45 H 8.026974 6.782063 7.417659 9.289805 11.168910 46 H 5.484457 4.851451 4.468861 6.039710 9.508466 47 H 9.750038 8.557657 8.798329 10.735788 13.276500 48 H 7.809841 7.144060 6.524250 8.104425 11.935778 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473563 7.597252 0.000000 44 H 5.767378 4.166331 9.282257 0.000000 45 H 11.639409 9.143734 2.246334 10.010898 0.000000 46 H 8.494651 8.087947 4.795982 7.560322 4.296988 47 H 13.190842 11.066344 4.697613 11.212147 2.451832 48 H 10.536143 10.232607 6.345081 9.104668 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965107717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2427 767. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2394 718. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000459 -0.000002895 -0.000001935 2 9 0.000000306 -0.000002230 -0.000000702 3 9 -0.000000125 0.000001162 -0.000000189 4 8 -0.000000190 0.000001351 0.000000565 5 7 0.000000027 -0.000001058 0.000002683 6 7 0.000000090 -0.000000174 -0.000001249 7 7 -0.000000281 0.000000279 0.000003509 8 7 -0.000000132 -0.000001072 0.000004773 9 7 -0.000000293 0.000002473 -0.000000025 10 6 -0.000000001 0.000000033 0.000000081 11 6 0.000000132 -0.000000367 -0.000001540 12 6 0.000000080 -0.000001280 0.000001212 13 6 -0.000000032 0.000000319 0.000000002 14 6 0.000000034 0.000000998 -0.000002635 15 6 0.000000205 -0.000000975 -0.000001548 16 6 0.000000121 -0.000000813 -0.000000371 17 6 -0.000000247 0.000001764 0.000000302 18 6 0.000000204 -0.000001047 -0.000001345 19 6 0.000000082 -0.000000561 -0.000000460 20 6 -0.000000260 0.000002067 0.000000269 21 6 0.000000013 -0.000001815 0.000003523 22 6 0.000000407 -0.000002549 -0.000001722 23 6 -0.000000091 0.000000899 -0.000000146 24 6 0.000000097 -0.000000322 -0.000001063 25 6 -0.000000312 0.000000154 0.000004774 26 6 0.000000204 -0.000001130 -0.000001189 27 6 -0.000000102 0.000001240 -0.000000688 28 6 0.000000103 -0.000000424 -0.000000914 29 6 -0.000000202 0.000001963 -0.000000425 30 6 -0.000000101 0.000001129 -0.000000519 31 6 -0.000000217 0.000001862 -0.000000251 32 1 0.000000269 -0.000001282 -0.000001982 33 1 0.000000086 -0.000001402 0.000001333 34 1 0.000000231 -0.000002376 0.000000812 35 1 -0.000000092 0.000001924 -0.000002259 36 1 -0.000000016 0.000001431 -0.000002691 37 1 0.000000141 0.000000674 -0.000003800 38 1 -0.000000265 0.000001393 0.000001678 39 1 -0.000000351 0.000002666 0.000000612 40 1 0.000000219 -0.000001479 -0.000000753 41 1 -0.000000406 0.000003195 0.000000510 42 1 0.000000149 -0.000002917 0.000003185 43 1 0.000000517 -0.000003461 -0.000001844 44 1 -0.000000449 0.000001014 0.000005632 45 1 0.000000364 -0.000002324 -0.000001465 46 1 -0.000000188 0.000001861 -0.000000620 47 1 0.000000178 -0.000001053 -0.000000991 48 1 -0.000000365 0.000003156 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000010 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -1.32D-11 DEPred=-5.91D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-1.80833701D-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: 0.78632 0.21368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09884 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12440 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 -0.00000 0.00000 3.14072 D5 -2.81055 0.00000 -0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 -0.00000 -0.00000 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D25 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 -0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 0.00000 0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 -0.00000 0.00000 0.00000 0.00000 -0.92399 D31 1.24451 0.00000 0.00000 0.00000 0.00000 1.24451 D32 -2.99043 -0.00000 0.00000 0.00000 0.00000 -2.99043 D33 -2.99452 0.00000 0.00000 0.00000 0.00000 -2.99451 D34 -0.82601 0.00000 0.00000 0.00000 0.00000 -0.82601 D35 1.22223 0.00000 0.00000 0.00000 0.00000 1.22223 D36 1.17262 -0.00000 0.00000 0.00000 0.00000 1.17262 D37 -2.94206 0.00000 0.00000 0.00000 0.00000 -2.94206 D38 -0.89382 -0.00000 0.00000 0.00000 0.00000 -0.89382 D39 1.16669 -0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 -0.00000 -0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 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0.00000 0.00000 1.06340 D62 -1.02534 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 -0.00000 -0.00000 0.00000 0.00000 1.91788 D64 -1.25101 -0.00000 -0.00000 0.00000 0.00000 -1.25101 D65 -2.18515 -0.00000 -0.00000 0.00000 0.00000 -2.18515 D66 0.92914 0.00000 -0.00000 0.00000 0.00000 0.92915 D67 -0.12002 -0.00000 -0.00000 0.00000 0.00000 -0.12002 D68 2.99427 0.00000 -0.00000 0.00000 0.00000 2.99427 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 -0.00000 0.00000 -0.00000 3.13857 D87 -3.14016 -0.00000 0.00000 -0.00000 -0.00000 -3.14016 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11895 -0.00000 -0.00000 -0.00000 -0.00000 -3.11896 D90 0.02289 -0.00000 -0.00000 -0.00000 -0.00000 0.02288 D91 0.02148 -0.00000 -0.00000 -0.00000 -0.00000 0.02148 D92 -3.11986 -0.00000 -0.00000 -0.00000 -0.00000 -3.11987 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13985 -0.00000 -0.00000 -0.00000 -0.00000 -3.13985 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.661310D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701382 2.561188 2 9 0 -3.564267 -1.136305 1.728141 3 9 0 -6.998727 -1.092921 -1.443936 4 8 0 -0.864812 0.296762 -1.249732 5 7 0 -2.135892 2.031925 0.742689 6 7 0 1.551022 -1.019910 0.226953 7 7 0 -1.833862 2.740145 -0.365689 8 7 0 -3.515689 3.729789 0.759773 9 7 0 8.659676 0.910920 -1.678108 10 6 0 -1.554962 -0.206876 -0.135089 11 6 0 -0.884064 -1.560072 0.255039 12 6 0 -1.434257 0.798755 1.032658 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801539 -2.504382 -0.945389 15 6 0 0.479743 -1.381701 0.865172 16 6 0 -3.962326 -0.899074 0.459795 17 6 0 -3.507832 -0.232044 -1.769785 18 6 0 2.650982 -0.965551 1.052776 19 6 0 -5.296979 -1.122473 0.166609 20 6 0 -4.838923 -0.442345 -2.115220 21 6 0 -3.140141 2.632422 1.397443 22 6 0 2.402169 -1.304280 2.359819 23 6 0 -5.712414 -0.884551 -1.134643 24 6 0 3.947838 -0.566669 0.488029 25 6 0 -2.691180 3.746062 -0.312310 26 6 0 5.110759 -0.517864 1.271256 27 6 0 4.033823 -0.223842 -0.869058 28 6 0 6.322873 -0.138906 0.720192 29 6 0 5.241078 0.156633 -1.431944 30 6 0 6.395033 0.201302 -0.638398 31 6 0 7.643431 0.592509 -1.211582 32 1 0 -1.525320 -2.012132 1.017935 33 1 0 -0.377110 1.029835 1.187022 34 1 0 -1.850469 0.392191 1.954319 35 1 0 -0.146616 -2.086707 -1.711490 36 1 0 -1.792528 -2.664953 -1.377584 37 1 0 -0.401289 -3.472328 -0.633012 38 1 0 -1.066619 1.250619 -1.305545 39 1 0 -2.801701 0.105750 -2.519909 40 1 0 -5.984013 -1.469547 0.929084 41 1 0 -5.197462 -0.269586 -3.123646 42 1 0 -3.552819 2.246291 2.319183 43 1 0 3.084785 -1.344055 3.196593 44 1 0 -2.712584 4.514157 -1.073323 45 1 0 5.075946 -0.778958 2.323690 46 1 0 3.135674 -0.260250 -1.475047 47 1 0 7.215943 -0.105033 1.334895 48 1 0 5.296545 0.420017 -2.482863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057325 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122575 4.813836 7 N 5.913829 4.733423 6.521567 2.773213 1.349556 8 N 7.137521 4.961751 6.344006 4.780265 2.187893 9 N 9.346055 12.853732 15.787837 9.553877 11.120306 10 C 3.849574 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655246 2.960591 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080694 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302255 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656428 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939214 3.806908 6.069621 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124974 5.859980 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128194 5.189116 6.620371 25 C 7.055331 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709035 12.423469 6.536547 7.700309 27 C 4.972833 8.081399 11.081649 4.940908 6.763993 28 C 6.072931 9.988308 13.529916 7.465469 8.732911 29 C 6.289789 9.444148 12.303429 6.110216 7.916151 30 C 6.761423 10.323631 13.480234 7.286165 8.833757 31 C 8.185746 11.715087 14.740673 8.513467 10.076024 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258785 3.891393 7.434638 2.590950 2.072422 34 H 3.393679 2.307501 6.344939 3.353590 2.058698 35 H 4.382842 4.941120 6.928970 2.531788 5.190698 36 H 4.786444 3.888618 5.438767 3.106245 5.164700 37 H 3.829632 4.586554 7.060124 3.847237 5.932807 38 H 5.193105 4.597706 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846817 40 H 6.933464 2.569963 2.608202 5.837234 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844858 3.433863 6.098006 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169393 6.683888 44 H 7.989772 6.364063 7.067369 4.607798 3.129209 45 H 4.428953 8.668082 12.652719 7.015634 7.900078 46 H 4.904741 7.477773 10.168598 4.045358 6.161317 47 H 6.771440 10.836563 14.517392 8.493547 9.611146 48 H 7.113939 9.933211 12.431494 6.284753 8.260966 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965279 2.252688 0.000000 9 N 7.608568 10.732327 12.732981 0.000000 10 C 3.230981 2.969157 4.488047 10.390823 0.000000 11 C 2.494435 4.447391 5.929826 10.046185 1.559950 12 C 3.587283 2.425707 3.605244 10.452192 1.545800 13 C 4.669465 3.409326 4.386218 11.829868 1.533406 14 C 3.018706 5.376505 7.009927 10.085423 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296009 4.660026 12.929101 2.574573 17 C 5.495425 3.688844 4.700516 12.221416 2.546873 18 C 1.376535 5.988159 7.756281 6.861725 4.435829 19 C 6.849035 5.215011 5.202815 14.224130 3.864198 20 C 6.830136 4.713756 5.236720 13.573303 3.841973 21 C 6.059422 2.196954 1.323584 12.314961 3.594866 22 C 2.313965 6.459855 7.932405 7.769708 4.804971 23 C 7.391196 5.364036 5.450371 14.494000 4.329291 24 C 2.453225 6.715051 8.616126 5.392294 5.549643 25 C 6.403247 1.322767 1.352569 11.779022 4.116809 26 C 3.743574 7.843594 9.629111 4.830630 6.819557 27 C 2.828297 6.593051 8.676372 4.831228 5.636800 28 C 4.877501 8.717821 10.571929 3.509220 7.924419 29 C 4.213396 7.606985 9.708350 3.509466 6.928213 30 C 5.069973 8.615962 10.612611 2.590977 7.976362 31 C 6.464265 9.754330 11.758177 1.162663 9.295606 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973362 2.730971 4.162088 9.480855 2.159808 34 H 4.067919 3.300848 3.916562 11.132238 2.193589 35 H 2.788833 5.287388 7.161663 9.302562 2.828824 36 H 4.057097 5.499157 6.959189 11.051052 2.764484 37 H 3.250448 6.381108 7.969305 10.119594 3.498866 38 H 3.788918 1.921114 4.050897 9.739354 1.932030 39 H 5.268639 3.537996 4.939611 11.520420 2.709143 40 H 7.581023 6.051586 5.757984 15.063256 4.726869 41 H 7.571759 5.289481 5.822740 13.982255 4.712028 42 H 6.410514 3.226026 2.152651 12.919232 4.004112 43 H 3.358015 7.318718 8.674575 7.741255 5.824134 44 H 7.105980 2.102384 2.149524 11.944763 4.950609 45 H 4.108461 8.207453 9.828063 5.631447 7.095196 46 H 2.446427 5.910104 8.071894 5.650440 4.878566 47 H 5.844302 9.637738 11.410721 3.492092 8.893818 48 H 4.842048 7.791541 9.956141 3.492745 7.269676 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449984 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571901 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579243 7.045053 5.325974 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680393 8.326421 6.619293 4.728364 27 C 5.218689 5.878957 7.078328 5.346720 4.120640 28 C 7.360436 7.819841 9.434185 7.689401 5.975594 29 C 6.581060 7.144697 8.348185 6.620495 5.505772 30 C 7.542275 8.027899 9.448897 7.694518 6.305337 31 C 8.916432 9.353266 10.749419 8.998839 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919245 6.387163 5.615873 43 H 4.944812 5.449403 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821927 8.582117 6.943255 4.859594 46 H 4.565197 5.319243 6.248916 4.562709 3.713252 47 H 8.300201 8.702537 10.410467 8.673903 6.872184 48 H 7.043918 7.603027 8.609025 6.935601 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286222 6.826515 4.501793 4.967782 22 C 6.654403 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797224 1.469654 9.267085 9.165125 25 C 4.877422 4.314683 7.252686 5.542760 5.040440 26 C 9.117273 9.143835 2.509713 10.483645 10.510475 27 C 8.133892 7.595257 2.481095 9.431013 8.962493 28 C 10.316540 10.141569 3.778457 11.674537 11.520301 29 C 9.454938 8.764054 3.760550 10.735089 10.120873 30 C 10.473383 9.976701 4.270777 11.794217 11.348879 31 C 11.819980 11.195631 5.699072 13.126111 12.557733 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628901 5.466149 5.742812 34 H 2.891524 4.123769 4.787410 4.167559 5.117466 35 H 4.548032 3.839394 4.089585 5.566260 4.988454 36 H 3.346986 3.002521 5.342228 4.128554 3.842475 37 H 4.527344 4.630583 4.294435 5.488988 5.574076 38 H 4.015311 2.893670 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781614 7.099778 4.361678 5.342916 43 H 7.572969 8.328510 2.219775 8.915373 9.581941 44 H 5.763278 4.862500 7.957093 6.323617 5.493067 45 H 9.229241 9.525591 2.744174 10.600404 10.868387 46 H 7.384668 6.650101 2.668757 8.634124 8.002323 47 H 11.240552 11.164879 4.653918 12.608461 12.543399 48 H 9.804383 8.857240 4.628126 11.028224 10.178729 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829474 2.537077 9.800744 0.000000 25 C 2.089262 7.654308 5.589871 7.957182 0.000000 26 C 8.832756 3.023223 11.093416 1.402930 9.031002 27 C 8.047424 3.775618 9.772216 1.402359 7.829162 28 C 9.883702 4.406631 12.200186 2.424391 9.869762 29 C 9.185848 4.956929 11.006882 2.425270 8.778286 30 C 10.048609 5.215270 12.166167 2.801318 9.758633 31 C 11.280678 6.619936 13.437493 4.229632 10.842406 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814175 6.125396 4.662895 3.870505 34 H 2.644239 4.596452 5.107483 6.057208 4.134350 35 H 6.395064 4.866626 5.723290 4.890087 6.515651 36 H 6.130173 5.780579 4.312118 6.390235 6.560755 37 H 6.992284 4.638626 5.929272 5.349252 7.579683 38 H 3.676278 5.656403 5.115815 5.627097 3.138941 39 H 4.673785 7.271877 3.372226 7.419981 4.258824 40 H 5.013293 8.508957 2.162165 9.982553 6.291771 41 H 5.752779 9.428328 2.144642 9.837122 5.505497 42 H 1.081205 6.933259 5.137600 8.217403 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460701 44 H 3.135031 8.473569 6.176471 8.521375 1.081467 45 H 8.944246 2.725133 11.329604 2.165027 9.367633 46 H 7.483623 4.041562 8.876615 2.146432 7.166221 47 H 10.711958 5.065677 13.185169 3.407463 10.756175 48 H 9.546161 5.899338 11.167666 3.408630 8.920629 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702558 5.025485 6.817159 6.259833 7.062616 34 H 7.053613 6.555596 8.283034 7.862080 8.645630 35 H 6.244840 4.653603 7.180619 5.842770 7.012822 36 H 7.699462 6.337507 8.754502 7.578649 8.706203 37 H 6.537413 5.502600 7.626088 6.756032 7.725644 38 H 6.922964 5.327201 7.787104 6.403111 7.564549 39 H 8.795956 7.039767 9.685864 8.116191 9.387712 40 H 11.140769 10.253884 12.380375 11.585404 12.589261 41 H 11.208757 9.502730 12.145382 10.583319 11.865249 42 H 9.154030 8.592064 10.284708 9.786228 10.577760 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592861 8.246476 10.320232 9.076198 10.086554 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382937 3.255847 0.000000 34 H 10.009854 2.600636 1.779359 0.000000 35 H 8.253056 3.058782 4.262315 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522285 1.776201 37 H 9.031898 2.474114 4.856190 4.871233 1.774238 38 H 8.735383 4.031689 2.595585 3.460929 3.485533 39 H 10.538000 4.316355 4.524811 4.583187 3.536931 40 H 13.947822 4.492464 6.144168 4.647941 6.436515 41 H 13.011062 5.802913 6.595919 6.117683 5.550420 42 H 11.855687 4.892664 3.584226 2.543385 6.828134 43 H 6.630501 5.142562 4.653864 5.377223 5.923071 44 H 11.074542 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856583 7.034432 6.728152 46 H 4.595268 5.568565 4.592448 6.086694 3.763679 47 H 2.674670 8.952495 7.678818 9.101139 8.210649 48 H 2.674656 8.044176 6.784563 8.412440 6.042075 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703721 2.407470 0.000000 40 H 4.931355 6.133358 6.047613 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394140 7.165905 4.506795 5.344428 4.653012 43 H 6.815868 5.598941 6.650996 8.332530 9.348820 44 H 7.244219 8.325857 3.662487 4.640540 7.107503 45 H 8.026975 6.782067 7.417657 9.289805 11.168908 46 H 5.484458 4.851451 4.468862 6.039712 9.508466 47 H 9.750040 8.557661 8.798327 10.735787 13.276498 48 H 7.809842 7.144061 6.524249 8.104426 11.935778 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473563 7.597250 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639409 9.143726 2.246334 10.010892 0.000000 46 H 8.494653 8.087945 4.795982 7.560322 4.296988 47 H 13.190841 11.066335 4.697612 11.212139 2.451832 48 H 10.536144 10.232602 6.345081 9.104665 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965508130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3517 230. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000460 -0.000002887 -0.000001929 2 9 0.000000309 -0.000002230 -0.000000707 3 9 -0.000000122 0.000001158 -0.000000190 4 8 -0.000000202 0.000001348 0.000000567 5 7 -0.000000023 -0.000000989 0.000002670 6 7 0.000000096 -0.000000181 -0.000001281 7 7 -0.000000236 0.000000286 0.000003491 8 7 -0.000000163 -0.000001110 0.000004826 9 7 -0.000000253 0.000002478 -0.000000046 10 6 -0.000000003 0.000000041 0.000000069 11 6 0.000000141 -0.000000381 -0.000001549 12 6 0.000000076 -0.000001288 0.000001213 13 6 -0.000000027 0.000000323 0.000000007 14 6 0.000000032 0.000001004 -0.000002638 15 6 0.000000198 -0.000000978 -0.000001528 16 6 0.000000117 -0.000000809 -0.000000372 17 6 -0.000000238 0.000001764 0.000000305 18 6 0.000000197 -0.000001051 -0.000001348 19 6 0.000000090 -0.000000566 -0.000000457 20 6 -0.000000258 0.000002070 0.000000265 21 6 -0.000000008 -0.000001833 0.000003565 22 6 0.000000398 -0.000002551 -0.000001697 23 6 -0.000000099 0.000000896 -0.000000135 24 6 0.000000099 -0.000000311 -0.000001074 25 6 -0.000000270 0.000000122 0.000004751 26 6 0.000000236 -0.000001132 -0.000001170 27 6 -0.000000094 0.000001252 -0.000000710 28 6 0.000000120 -0.000000405 -0.000000986 29 6 -0.000000139 0.000001973 -0.000000391 30 6 -0.000000052 0.000001145 -0.000000550 31 6 -0.000000376 0.000001818 -0.000000174 32 1 0.000000267 -0.000001282 -0.000001982 33 1 0.000000090 -0.000001400 0.000001334 34 1 0.000000233 -0.000002375 0.000000810 35 1 -0.000000096 0.000001922 -0.000002253 36 1 -0.000000014 0.000001431 -0.000002689 37 1 0.000000141 0.000000674 -0.000003797 38 1 -0.000000264 0.000001395 0.000001681 39 1 -0.000000352 0.000002668 0.000000611 40 1 0.000000220 -0.000001479 -0.000000757 41 1 -0.000000408 0.000003196 0.000000506 42 1 0.000000158 -0.000002907 0.000003154 43 1 0.000000517 -0.000003461 -0.000001843 44 1 -0.000000449 0.000001023 0.000005624 45 1 0.000000358 -0.000002343 -0.000001469 46 1 -0.000000194 0.000001877 -0.000000616 47 1 0.000000169 -0.000001077 -0.000000992 48 1 -0.000000380 0.000003163 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000016 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 Trust test= 0.00D+00 RLast= 9.74D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-4.02824175D-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= 4.96231685D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 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2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 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 0.000350 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-7.501484D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701382 2.561201 2 9 0 -3.564270 -1.136284 1.728151 3 9 0 -6.998726 -1.092926 -1.443930 4 8 0 -0.864809 0.296742 -1.249736 5 7 0 -2.135884 2.031929 0.742667 6 7 0 1.551020 -1.019912 0.226964 7 7 0 -1.833849 2.740138 -0.365717 8 7 0 -3.515677 3.729796 0.759731 9 7 0 8.659658 0.910957 -1.678107 10 6 0 -1.554960 -0.206883 -0.135089 11 6 0 -0.884065 -1.560076 0.255054 12 6 0 -1.434252 0.798760 1.032649 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801542 -2.504398 -0.945366 15 6 0 0.479742 -1.381703 0.865185 16 6 0 -3.962327 -0.899066 0.459802 17 6 0 -3.507828 -0.232063 -1.769785 18 6 0 2.650981 -0.965555 1.052785 19 6 0 -5.296980 -1.122465 0.166617 20 6 0 -4.838920 -0.442364 -2.115219 21 6 0 -3.140134 2.632434 1.397412 22 6 0 2.402170 -1.304282 2.359828 23 6 0 -5.712413 -0.884556 -1.134638 24 6 0 3.947835 -0.566669 0.488035 25 6 0 -2.691165 3.746057 -0.312350 26 6 0 5.110776 -0.517956 1.271236 27 6 0 4.033795 -0.223745 -0.869030 28 6 0 6.322887 -0.138989 0.720171 29 6 0 5.241047 0.156740 -1.431917 30 6 0 6.395022 0.201320 -0.638395 31 6 0 7.643416 0.592537 -1.211581 32 1 0 -1.525323 -2.012128 1.017954 33 1 0 -0.377104 1.029838 1.187011 34 1 0 -1.850465 0.392207 1.954313 35 1 0 -0.146618 -2.086731 -1.711470 36 1 0 -1.792531 -2.664972 -1.377559 37 1 0 -0.401294 -3.472342 -0.632980 38 1 0 -1.066612 1.250600 -1.305559 39 1 0 -2.801695 0.105721 -2.519912 40 1 0 -5.984016 -1.469528 0.929096 41 1 0 -5.197458 -0.269615 -3.123647 42 1 0 -3.552815 2.246312 2.319154 43 1 0 3.084788 -1.344049 3.196603 44 1 0 -2.712565 4.514146 -1.073370 45 1 0 5.075983 -0.779137 2.323649 46 1 0 3.135630 -0.260084 -1.474998 47 1 0 7.215974 -0.105188 1.334853 48 1 0 5.296495 0.420202 -2.482817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430766 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596236 4.267138 6.292363 0.000000 5 N 5.057337 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711795 3.122571 4.813828 7 N 5.913839 4.733423 6.521570 2.773214 1.349556 8 N 7.137534 4.961748 6.344005 4.780264 2.187893 9 N 9.346055 12.853724 15.787824 9.553860 11.120272 10 C 3.849579 2.893575 5.668574 1.404416 2.473905 11 C 2.830286 3.087574 6.363478 2.390091 3.835012 12 C 3.655257 2.960591 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917919 4.080698 6.375414 2.818337 5.020775 15 C 1.747011 4.142339 7.832170 3.016270 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649700 18 C 2.535367 6.254167 9.968282 4.388140 5.656426 19 C 6.530145 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647154 21 C 5.939228 3.806904 6.069618 4.199995 1.340827 22 C 1.710503 6.002137 10.143476 5.124977 5.859988 23 C 7.489819 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128191 5.189110 6.620361 25 C 7.055343 5.363135 6.576573 4.013982 2.087973 26 C 4.698443 8.709049 12.423476 6.536563 7.700350 27 C 4.972832 8.081378 11.081630 4.940867 6.763917 28 C 6.072931 9.988318 13.529919 7.465478 8.732938 29 C 6.289788 9.444128 12.303408 6.110177 7.916076 30 C 6.761422 10.323625 13.480224 7.286151 8.833732 31 C 8.185746 11.715079 14.740662 8.513451 10.075994 32 H 2.767335 2.329976 6.071569 3.302965 4.099142 33 H 3.258796 3.891394 7.434639 2.590950 2.072422 34 H 3.393690 2.307501 6.344940 3.353590 2.058698 35 H 4.382838 4.941122 6.928969 2.531785 5.190696 36 H 4.786441 3.888622 5.438768 3.106245 5.164700 37 H 3.829624 4.586559 7.060125 3.847236 5.932807 38 H 5.193111 4.597706 6.379752 0.976568 2.439066 39 H 6.457736 4.491118 4.495504 2.324084 3.846817 40 H 6.933469 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754382 5.442309 42 H 5.844873 3.433857 6.098001 4.874749 2.130485 43 H 2.445344 6.812451 11.102921 6.169395 6.683894 44 H 7.989783 6.364062 7.067372 4.607798 3.129210 45 H 4.428954 8.668111 12.652736 7.015669 7.900166 46 H 4.904738 7.477737 10.168568 4.045283 6.161187 47 H 6.771441 10.836581 14.517402 8.493568 9.611202 48 H 7.113937 9.933179 12.431464 6.284695 8.260851 6 7 8 9 10 6 N 0.000000 7 N 5.093779 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608567 10.732286 12.732938 0.000000 10 C 3.230977 2.969158 4.488046 10.390808 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587276 2.425707 3.605244 10.452168 1.545800 13 C 4.669462 3.409328 4.386216 11.829854 1.533406 14 C 3.018708 5.376505 7.009926 10.085428 2.550051 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519584 4.296011 4.660023 12.929089 2.574573 17 C 5.495421 3.688847 4.700515 12.221400 2.546873 18 C 1.376535 5.988155 7.756280 6.861725 4.435827 19 C 6.849034 5.215013 5.202813 14.224119 3.864199 20 C 6.830132 4.713759 5.236719 13.573288 3.841973 21 C 6.059415 2.196954 1.323584 12.314926 3.594865 22 C 2.313965 6.459860 7.932413 7.769708 4.804974 23 C 7.391194 5.364038 5.450370 14.493987 4.329291 24 C 2.453224 6.715038 8.616115 5.392294 5.549638 25 C 6.403238 1.322767 1.352568 11.778976 4.116809 26 C 3.743572 7.843636 9.629161 4.830629 6.819572 27 C 2.828296 6.592964 8.676283 4.831227 5.636767 28 C 4.877499 8.717848 10.571964 3.509220 7.924428 29 C 4.213395 7.606897 9.708258 3.509466 6.928182 30 C 5.069972 8.615931 10.612581 2.590977 7.976350 31 C 6.464263 9.754293 11.758139 1.162663 9.295593 32 H 3.327768 4.959211 6.082589 10.933755 2.142264 33 H 2.973353 2.730970 4.162089 9.480828 2.159808 34 H 4.067913 3.300848 3.916562 11.132218 2.193588 35 H 2.788835 5.287387 7.161661 9.302566 2.828822 36 H 4.057099 5.499159 6.959188 11.051057 2.764485 37 H 3.250453 6.381109 7.969305 10.119607 3.498866 38 H 3.788911 1.921114 4.050896 9.739327 1.932030 39 H 5.268634 3.537999 4.939610 11.520402 2.709142 40 H 7.581022 6.051587 5.757981 15.063246 4.726869 41 H 7.571756 5.289485 5.822740 13.982238 4.712028 42 H 6.410508 3.226026 2.152651 12.919202 4.004110 43 H 3.358015 7.318723 8.674583 7.741255 5.824137 44 H 7.105971 2.102384 2.149524 11.944712 4.950609 45 H 4.108458 8.207544 9.828171 5.631447 7.095229 46 H 2.446426 5.909955 8.071744 5.650440 4.878507 47 H 5.844300 9.637796 11.410793 3.492092 8.893838 48 H 4.842047 7.791406 9.955998 3.492745 7.269628 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813417 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915837 18 C 3.672381 4.449982 5.905586 4.275577 2.218705 19 C 4.435442 4.400203 2.450311 4.832723 5.824579 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910864 4.571907 6.187060 4.756927 2.436326 23 C 5.069568 5.082652 2.795979 5.174589 6.526043 24 C 4.938461 5.579235 7.045049 5.325975 3.582483 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680424 8.326433 6.619274 4.728363 27 C 5.218688 5.878898 7.078301 5.346746 4.120639 28 C 7.360434 7.819861 9.434192 7.689386 5.975593 29 C 6.581059 7.144641 8.348158 6.620519 5.505770 30 C 7.542273 8.027880 9.448887 7.694522 6.305335 31 C 8.916429 9.353244 10.749407 8.998844 7.715492 32 H 1.094339 2.812402 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185003 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699323 4.008181 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781535 3.745978 39 H 3.761997 3.869224 2.130359 3.645892 4.943596 40 H 5.145097 5.084899 3.426300 5.607370 6.464670 41 H 5.629055 5.707708 3.426358 5.391033 7.026956 42 H 5.086387 2.870333 3.919241 6.387162 5.615874 43 H 4.944813 5.449409 7.188718 5.797057 3.496168 44 H 6.481072 4.457969 5.010572 7.275187 6.979244 45 H 6.356975 6.821995 8.582144 6.943219 4.859592 46 H 4.565196 5.319142 6.248869 4.562760 3.713250 47 H 8.300199 8.702578 10.410483 8.673878 6.872183 48 H 7.043917 7.602944 8.608984 6.935639 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640173 6.814385 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745212 4.286220 6.826515 4.501789 4.967780 22 C 6.654407 7.289132 1.372955 8.007506 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797219 1.469654 9.267083 9.165121 25 C 4.877422 4.314684 7.252683 5.542760 5.040442 26 C 9.117285 9.143845 2.509713 10.483655 10.510483 27 C 8.133869 7.595230 2.481094 9.430994 8.962469 28 C 10.316547 10.141573 3.778457 11.674543 11.520304 29 C 9.454915 8.764026 3.760549 10.735069 10.120848 30 C 10.473374 9.976689 4.270776 11.794209 11.348867 31 C 11.819970 11.195616 5.699072 13.126101 12.557719 32 H 2.736683 3.856222 4.305582 3.967578 4.822951 33 H 4.135617 4.487368 3.628899 5.466149 5.742813 34 H 2.891524 4.123769 4.787409 4.167559 5.117466 35 H 4.548033 3.839392 4.089584 5.566260 4.988452 36 H 3.346989 3.002521 5.342227 4.128556 3.842475 37 H 4.527348 4.630582 4.294434 5.488991 5.574076 38 H 4.015311 2.893671 4.928856 5.068999 4.213310 39 H 3.351918 1.084164 6.606320 3.866824 2.148129 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781610 7.099779 4.361673 5.342912 43 H 7.572973 8.328512 2.219775 8.915377 9.581943 44 H 5.763279 4.862503 7.957090 6.323618 5.493070 45 H 9.229267 9.525614 2.744173 10.600426 10.868407 46 H 7.384629 6.650055 2.668756 8.634091 8.002285 47 H 11.240568 11.164892 4.653918 12.608475 12.543410 48 H 9.804349 8.857199 4.628125 11.028193 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039556 8.844995 0.000000 24 C 7.829465 2.537077 9.800740 0.000000 25 C 2.089262 7.654315 5.589873 7.957170 0.000000 26 C 8.832802 3.023225 11.093424 1.402929 9.031049 27 C 8.047346 3.775617 9.772195 1.402359 7.829069 28 C 9.883735 4.406632 12.200190 2.424391 9.869794 29 C 9.185769 4.956928 11.006860 2.425270 8.778190 30 C 10.048583 5.215271 12.166157 2.801317 9.758600 31 C 11.280646 6.619936 13.437482 4.229631 10.842365 32 H 4.931893 4.210330 4.841157 5.685562 6.023753 33 H 3.201080 3.814182 6.125396 4.662885 3.870505 34 H 2.644239 4.596458 5.107483 6.057202 4.134350 35 H 6.395061 4.866623 5.723289 4.890087 6.515649 36 H 6.130172 5.780576 4.312119 6.390236 6.560755 37 H 6.992283 4.638620 5.929274 5.349255 7.579683 38 H 3.676277 5.656407 5.115816 5.627088 3.138940 39 H 4.673783 7.271877 3.372226 7.419974 4.258826 40 H 5.013290 8.508961 2.162165 9.982551 6.291771 41 H 5.752778 9.428329 2.144642 9.837117 5.505499 42 H 1.081205 6.933270 5.137595 8.217397 3.149046 43 H 7.602576 1.080620 9.816391 2.947119 8.460707 44 H 3.135031 8.473575 6.176473 8.521361 1.081467 45 H 8.944345 2.725135 11.329623 2.165027 9.367736 46 H 7.483490 4.041560 8.876581 2.146432 7.166064 47 H 10.712024 5.065679 13.185181 3.407462 10.756243 48 H 9.546038 5.899337 11.167633 3.408630 8.920479 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806946 6.137004 8.074139 7.515957 8.388963 33 H 5.702596 5.025416 6.817183 6.259769 7.062595 34 H 7.053643 6.555546 8.283053 7.862032 8.645614 35 H 6.244821 4.653631 7.180604 5.842794 7.012825 36 H 7.699445 6.337529 8.754489 7.578670 8.706206 37 H 6.537381 5.502647 7.626065 6.756075 7.725654 38 H 6.922990 5.327139 7.787120 6.403051 7.564528 39 H 8.795964 7.039737 9.685867 8.116160 9.387697 40 H 11.140779 10.253866 12.380381 11.585386 12.589255 41 H 11.208763 9.502707 12.145384 10.583294 11.865237 42 H 9.154077 8.591994 10.284741 9.786156 10.577739 43 H 2.914463 4.322622 4.250903 5.322125 5.296511 44 H 9.592909 8.246378 10.320264 9.076094 10.086517 45 H 1.084896 3.404088 2.129719 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409590 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382913 3.255848 0.000000 34 H 10.009836 2.600637 1.779359 0.000000 35 H 8.253060 3.058782 4.262314 4.741961 0.000000 36 H 9.983788 2.497216 4.715090 4.522286 1.776201 37 H 9.031909 2.474115 4.856189 4.871234 1.774238 38 H 8.735358 4.031689 2.595585 3.460929 3.485531 39 H 10.537983 4.316353 4.524811 4.583187 3.536928 40 H 13.947814 4.492466 6.144168 4.647942 6.436516 41 H 13.011047 5.802912 6.595920 6.117683 5.550418 42 H 11.855660 4.892664 3.584229 2.543386 6.828131 43 H 6.630501 5.142563 4.653869 5.377229 5.923068 44 H 11.074496 6.955245 4.764882 5.186566 7.110754 45 H 4.579416 6.841224 5.856663 7.034497 6.728117 46 H 4.595268 5.568568 4.592330 6.086609 3.763736 47 H 2.674669 8.952492 7.678866 9.101178 8.210625 48 H 2.674656 8.044179 6.784469 8.412368 6.042116 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816761 0.000000 39 H 3.162297 4.703719 2.407471 0.000000 40 H 4.931357 6.133362 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499010 4.299208 42 H 6.394138 7.165904 4.506794 5.344425 4.653006 43 H 6.815866 5.598937 6.650998 8.332530 9.348825 44 H 7.244220 8.325857 3.662486 4.640543 7.107503 45 H 8.026943 6.782003 7.417712 9.289827 11.168930 46 H 5.484502 4.851539 4.468749 6.039660 9.508436 47 H 9.750017 8.557620 8.798362 10.735800 13.276512 48 H 7.809877 7.144130 6.524157 8.104379 11.935750 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473565 7.597261 0.000000 44 H 5.767382 4.166331 9.282264 0.000000 45 H 11.639426 9.143824 2.246338 10.010997 0.000000 46 H 8.494615 8.087825 4.795979 7.560157 4.296988 47 H 13.190851 11.066400 4.697615 11.212211 2.451833 48 H 10.536107 10.232492 6.345080 9.104502 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971290795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2788 2550. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000539 -0.000002946 -0.000001878 2 9 0.000000351 -0.000002216 -0.000000791 3 9 -0.000000152 0.000001153 -0.000000204 4 8 -0.000000149 0.000001441 0.000000551 5 7 -0.000000093 -0.000001011 0.000002672 6 7 0.000000128 -0.000000183 -0.000001328 7 7 -0.000000136 0.000000250 0.000003422 8 7 -0.000000295 -0.000001129 0.000004884 9 7 -0.000000218 0.000002499 -0.000000071 10 6 -0.000000088 0.000000055 0.000000031 11 6 0.000000112 -0.000000367 -0.000001536 12 6 0.000000047 -0.000001374 0.000001267 13 6 -0.000000027 0.000000290 0.000000183 14 6 0.000000034 0.000001036 -0.000002612 15 6 0.000000155 -0.000000960 -0.000001523 16 6 0.000000141 -0.000000807 -0.000000400 17 6 -0.000000234 0.000001743 0.000000287 18 6 0.000000286 -0.000001044 -0.000001349 19 6 0.000000136 -0.000000570 -0.000000424 20 6 -0.000000242 0.000002099 0.000000207 21 6 0.000000047 -0.000001751 0.000003613 22 6 0.000000316 -0.000002542 -0.000001732 23 6 -0.000000118 0.000000891 -0.000000088 24 6 0.000000022 -0.000000319 -0.000001102 25 6 -0.000000234 0.000000114 0.000004763 26 6 0.000000205 -0.000001148 -0.000001098 27 6 -0.000000071 0.000001230 -0.000000692 28 6 0.000000200 -0.000000417 -0.000000816 29 6 -0.000000287 0.000001949 -0.000000546 30 6 -0.000000146 0.000001142 -0.000000526 31 6 -0.000000241 0.000001841 -0.000000210 32 1 0.000000226 -0.000001266 -0.000001999 33 1 0.000000064 -0.000001381 0.000001325 34 1 0.000000256 -0.000002362 0.000000811 35 1 -0.000000100 0.000001900 -0.000002261 36 1 -0.000000012 0.000001429 -0.000002691 37 1 0.000000136 0.000000680 -0.000003789 38 1 -0.000000247 0.000001371 0.000001663 39 1 -0.000000392 0.000002663 0.000000589 40 1 0.000000210 -0.000001477 -0.000000762 41 1 -0.000000407 0.000003201 0.000000491 42 1 0.000000203 -0.000002914 0.000003118 43 1 0.000000448 -0.000003480 -0.000001835 44 1 -0.000000442 0.000001005 0.000005623 45 1 0.000000443 -0.000002277 -0.000001512 46 1 -0.000000176 0.000001856 -0.000000621 47 1 0.000000172 -0.000001057 -0.000000974 48 1 -0.000000372 0.000003158 -0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000040 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= -1.86D-11 DEPred=-7.50D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-2.26957318D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30560 0.69440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.992834D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701378 2.561193 2 9 0 -3.564268 -1.136301 1.728143 3 9 0 -6.998725 -1.092925 -1.443938 4 8 0 -0.864811 0.296758 -1.249731 5 7 0 -2.135892 2.031927 0.742684 6 7 0 1.551022 -1.019910 0.226956 7 7 0 -1.833859 2.740145 -0.365695 8 7 0 -3.515691 3.729790 0.759761 9 7 0 8.659672 0.910924 -1.678111 10 6 0 -1.554962 -0.206877 -0.135088 11 6 0 -0.884064 -1.560071 0.255045 12 6 0 -1.434258 0.798758 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801539 -2.504385 -0.945381 15 6 0 0.479743 -1.381699 0.865176 16 6 0 -3.962326 -0.899073 0.459796 17 6 0 -3.507830 -0.232049 -1.769786 18 6 0 2.650982 -0.965550 1.052779 19 6 0 -5.296979 -1.122473 0.166609 20 6 0 -4.838920 -0.442351 -2.115221 21 6 0 -3.140144 2.632424 1.397434 22 6 0 2.402170 -1.304277 2.359823 23 6 0 -5.712413 -0.884554 -1.134644 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691178 3.746061 -0.312319 26 6 0 5.110765 -0.517892 1.271250 27 6 0 4.033815 -0.223814 -0.869050 28 6 0 6.322879 -0.138933 0.720184 29 6 0 5.241070 0.156662 -1.431937 30 6 0 6.395031 0.201304 -0.638399 31 6 0 7.643428 0.592512 -1.211585 32 1 0 -1.525320 -2.012130 1.017942 33 1 0 -0.377110 1.029838 1.187022 34 1 0 -1.850470 0.392196 1.954318 35 1 0 -0.146616 -2.086712 -1.711483 36 1 0 -1.792528 -2.664958 -1.377575 37 1 0 -0.401290 -3.472330 -0.633001 38 1 0 -1.066617 1.250616 -1.305546 39 1 0 -2.801698 0.105744 -2.519909 40 1 0 -5.984013 -1.469545 0.929085 41 1 0 -5.197459 -0.269594 -3.123648 42 1 0 -3.552824 2.246294 2.319174 43 1 0 3.084786 -1.344049 3.196597 44 1 0 -2.712581 4.514155 -1.073334 45 1 0 5.075959 -0.779011 2.323677 46 1 0 3.135661 -0.260201 -1.475032 47 1 0 7.215954 -0.105082 1.334881 48 1 0 5.296530 0.420069 -2.482851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711796 3.122574 4.813836 7 N 5.913830 4.733424 6.521569 2.773213 1.349556 8 N 7.137524 4.961750 6.344004 4.780264 2.187893 9 N 9.346055 12.853731 15.787832 9.553872 11.120301 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656429 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939218 3.806907 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124973 5.859983 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128193 5.189114 6.620371 25 C 7.055333 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709040 12.423472 6.536551 7.700325 27 C 4.972833 8.081393 11.081642 4.940896 6.763974 28 C 6.072931 9.988313 13.529917 7.465472 8.732923 29 C 6.289789 9.444143 12.303422 6.110205 7.916133 30 C 6.761423 10.323630 13.480230 7.286161 8.833755 31 C 8.185746 11.715086 14.740669 8.513463 10.076020 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928967 2.531788 5.190698 36 H 4.786444 3.888616 5.438765 3.106246 5.164700 37 H 3.829631 4.586553 7.060123 3.847237 5.932807 38 H 5.193105 4.597707 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844862 3.433861 6.098002 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169392 6.683890 44 H 7.989773 6.364063 7.067371 4.607798 3.129209 45 H 4.428954 8.668093 12.652725 7.015644 7.900108 46 H 4.904740 7.477763 10.168588 4.045336 6.161282 47 H 6.771440 10.836570 14.517395 8.493553 9.611167 48 H 7.113938 9.933202 12.431484 6.284736 8.260936 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965279 2.252688 0.000000 9 N 7.608568 10.732319 12.732976 0.000000 10 C 3.230980 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587283 2.425707 3.605244 10.452189 1.545800 13 C 4.669464 3.409327 4.386216 11.829864 1.533406 14 C 3.018706 5.376505 7.009926 10.085422 2.550052 15 C 1.298405 4.884404 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660025 12.929098 2.574573 17 C 5.495424 3.688845 4.700514 12.221411 2.546873 18 C 1.376535 5.988159 7.756284 6.861725 4.435829 19 C 6.849035 5.215013 5.202813 14.224127 3.864198 20 C 6.830134 4.713757 5.236717 13.573298 3.841973 21 C 6.059422 2.196954 1.323584 12.314958 3.594865 22 C 2.313965 6.459855 7.932408 7.769708 4.804972 23 C 7.391195 5.364037 5.450369 14.493996 4.329291 24 C 2.453225 6.715049 8.616127 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779015 4.116809 26 C 3.743573 7.843609 9.629131 4.830630 6.819562 27 C 2.828297 6.593028 8.676350 4.831227 5.636791 28 C 4.877500 8.717832 10.571946 3.509220 7.924423 29 C 4.213396 7.606962 9.708328 3.509466 6.928205 30 C 5.069973 8.615957 10.612609 2.590977 7.976360 31 C 6.464264 9.754324 11.758174 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973363 2.730970 4.162088 9.480852 2.159808 34 H 4.067920 3.300848 3.916562 11.132237 2.193589 35 H 2.788833 5.287389 7.161662 9.302561 2.828823 36 H 4.057097 5.499158 6.959187 11.051052 2.764485 37 H 3.250448 6.381109 7.969304 10.119595 3.498866 38 H 3.788916 1.921114 4.050896 9.739347 1.932030 39 H 5.268638 3.537997 4.939608 11.520414 2.709143 40 H 7.581023 6.051588 5.757983 15.063253 4.726869 41 H 7.571758 5.289483 5.822738 13.982248 4.712028 42 H 6.410515 3.226026 2.152651 12.919231 4.004110 43 H 3.358015 7.318718 8.674578 7.741255 5.824135 44 H 7.105979 2.102384 2.149524 11.944754 4.950609 45 H 4.108460 8.207482 9.828100 5.631447 7.095207 46 H 2.446427 5.910063 8.071853 5.650439 4.878549 47 H 5.844301 9.637758 11.410749 3.492092 8.893825 48 H 4.842048 7.791505 9.956105 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431397 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579243 7.045052 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680405 8.326425 6.619286 4.728364 27 C 5.218689 5.878943 7.078320 5.346727 4.120639 28 C 7.360435 7.819851 9.434187 7.689395 5.975594 29 C 6.581060 7.144684 8.348177 6.620501 5.505771 30 C 7.542274 8.027897 9.448895 7.694518 6.305336 31 C 8.916431 9.353263 10.749416 8.998839 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919242 6.387161 5.615874 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821950 8.582126 6.943244 4.859594 46 H 4.565197 5.319216 6.248902 4.562723 3.713251 47 H 8.300200 8.702553 10.410472 8.673894 6.872184 48 H 7.043917 7.603006 8.609013 6.935610 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826518 4.501791 4.967779 22 C 6.654405 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267085 9.165124 25 C 4.877422 4.314682 7.252686 5.542760 5.040441 26 C 9.117277 9.143838 2.509713 10.483648 10.510477 27 C 8.133885 7.595249 2.481095 9.431007 8.962485 28 C 10.316543 10.141570 3.778457 11.674540 11.520301 29 C 9.454932 8.764045 3.760549 10.735083 10.120864 30 C 10.473381 9.976697 4.270777 11.794215 11.348875 31 C 11.819978 11.195626 5.699072 13.126108 12.557728 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548031 3.839392 4.089585 5.566258 4.988452 36 H 3.346984 3.002521 5.342227 4.128552 3.842474 37 H 4.527344 4.630582 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781610 7.099782 4.361674 5.342912 43 H 7.572970 8.328510 2.219775 8.915375 9.581941 44 H 5.763279 4.862501 7.957093 6.323618 5.493068 45 H 9.229250 9.525598 2.744174 10.600412 10.868394 46 H 7.384656 6.650086 2.668757 8.634114 8.002311 47 H 11.240558 11.164883 4.653918 12.608466 12.543402 48 H 9.804373 8.857227 4.628126 11.028214 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829476 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957181 0.000000 26 C 8.832775 3.023224 11.093419 1.402930 9.031019 27 C 8.047406 3.775618 9.772209 1.402359 7.829138 28 C 9.883718 4.406631 12.200188 2.424391 9.869776 29 C 9.185831 4.956929 11.006875 2.425270 8.778262 30 C 10.048608 5.215271 12.166163 2.801318 9.758628 31 C 11.280676 6.619936 13.437489 4.229631 10.842400 32 H 4.931891 4.210329 4.841157 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662896 3.870504 34 H 2.644239 4.596455 5.107483 6.057210 4.134350 35 H 6.395063 4.866625 5.723288 4.890086 6.515650 36 H 6.130171 5.780578 4.312116 6.390235 6.560755 37 H 6.992283 4.638624 5.929271 5.349251 7.579683 38 H 3.676277 5.656403 5.115816 5.627095 3.138940 39 H 4.673782 7.271876 3.372226 7.419978 4.258823 40 H 5.013292 8.508959 2.162165 9.982553 6.291771 41 H 5.752776 9.428328 2.144642 9.837120 5.505497 42 H 1.081205 6.933264 5.137596 8.217406 3.149046 43 H 7.602570 1.080620 9.816389 2.947119 8.460702 44 H 3.135031 8.473570 6.176472 8.521373 1.081467 45 H 8.944281 2.725134 11.329611 2.165027 9.367666 46 H 7.483587 4.041561 8.876604 2.146432 7.166177 47 H 10.711984 5.065678 13.185173 3.407463 10.756200 48 H 9.546130 5.899337 11.167655 3.408630 8.920590 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702573 5.025469 6.817171 6.259819 7.062615 34 H 7.053626 6.555585 8.283044 7.862070 8.645629 35 H 6.244834 4.653610 7.180613 5.842776 7.012822 36 H 7.699456 6.337512 8.754497 7.578654 8.706202 37 H 6.537402 5.502612 7.626079 6.756042 7.725645 38 H 6.922972 5.327183 7.787110 6.403095 7.564544 39 H 8.795958 7.039758 9.685865 8.116181 9.387707 40 H 11.140773 10.253878 12.380378 11.585398 12.589260 41 H 11.208758 9.502722 12.145381 10.583310 11.865244 42 H 9.154050 8.592048 10.284725 9.786213 10.577761 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592878 8.246450 10.320245 9.076172 10.086547 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382935 3.255847 0.000000 34 H 10.009853 2.600635 1.779359 0.000000 35 H 8.253055 3.058782 4.262316 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522285 1.776201 37 H 9.031898 2.474115 4.856190 4.871233 1.774238 38 H 8.735377 4.031689 2.595585 3.460929 3.485534 39 H 10.537994 4.316355 4.524811 4.583187 3.536931 40 H 13.947820 4.492464 6.144168 4.647942 6.436513 41 H 13.011056 5.802913 6.595920 6.117683 5.550418 42 H 11.855686 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653865 5.377226 5.923070 44 H 11.074534 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856610 7.034455 6.728141 46 H 4.595268 5.568565 4.592417 6.086672 3.763694 47 H 2.674669 8.952494 7.678836 9.101155 8.210641 48 H 2.674656 8.044177 6.784540 8.412423 6.042085 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162299 4.703722 2.407471 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653009 43 H 6.815868 5.598940 6.650995 8.332529 9.348822 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026965 6.782047 7.417674 9.289811 11.168916 46 H 5.484470 4.851475 4.468829 6.039696 9.508457 47 H 9.750032 8.557647 8.798338 10.735791 13.276504 48 H 7.809851 7.144079 6.524224 8.104411 11.935770 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473564 7.597256 0.000000 44 H 5.767379 4.166331 9.282259 0.000000 45 H 11.639414 9.143761 2.246336 10.010926 0.000000 46 H 8.494640 8.087914 4.795981 7.560276 4.296988 47 H 13.190844 11.066362 4.697614 11.212165 2.451832 48 H 10.536131 10.232576 6.345081 9.104621 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966840195 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 2910 1149. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002900 -0.000001932 2 9 0.000000313 -0.000002234 -0.000000661 3 9 -0.000000121 0.000001163 -0.000000182 4 8 -0.000000218 0.000001385 0.000000567 5 7 0.000000168 -0.000000948 0.000002395 6 7 0.000000098 -0.000000178 -0.000001225 7 7 -0.000000450 0.000000190 0.000003795 8 7 -0.000000284 -0.000000824 0.000004729 9 7 -0.000000376 0.000002452 0.000000013 10 6 0.000000005 0.000000054 0.000000123 11 6 0.000000141 -0.000000347 -0.000001535 12 6 0.000000015 -0.000001159 0.000001240 13 6 -0.000000030 0.000000312 -0.000000051 14 6 0.000000035 0.000000997 -0.000002638 15 6 0.000000219 -0.000000976 -0.000001568 16 6 0.000000124 -0.000000804 -0.000000417 17 6 -0.000000245 0.000001756 0.000000327 18 6 0.000000218 -0.000001048 -0.000001343 19 6 0.000000054 -0.000000564 -0.000000466 20 6 -0.000000260 0.000002059 0.000000290 21 6 0.000000173 -0.000002080 0.000003587 22 6 0.000000434 -0.000002537 -0.000001761 23 6 -0.000000073 0.000000909 -0.000000166 24 6 0.000000105 -0.000000334 -0.000001018 25 6 -0.000000140 0.000000026 0.000004673 26 6 0.000000142 -0.000001150 -0.000001232 27 6 -0.000000181 0.000001220 -0.000000616 28 6 0.000000049 -0.000000504 -0.000000708 29 6 -0.000000382 0.000001980 -0.000000543 30 6 -0.000000203 0.000001089 -0.000000410 31 6 0.000000200 0.000001992 -0.000000452 32 1 0.000000267 -0.000001292 -0.000001983 33 1 0.000000055 -0.000001425 0.000001333 34 1 0.000000247 -0.000002384 0.000000806 35 1 -0.000000092 0.000001925 -0.000002258 36 1 -0.000000021 0.000001429 -0.000002694 37 1 0.000000144 0.000000666 -0.000003799 38 1 -0.000000244 0.000001363 0.000001665 39 1 -0.000000357 0.000002656 0.000000616 40 1 0.000000218 -0.000001476 -0.000000749 41 1 -0.000000405 0.000003192 0.000000513 42 1 0.000000098 -0.000002914 0.000003251 43 1 0.000000505 -0.000003462 -0.000001854 44 1 -0.000000477 0.000001050 0.000005629 45 1 0.000000381 -0.000002357 -0.000001494 46 1 -0.000000179 0.000001900 -0.000000616 47 1 0.000000222 -0.000001081 -0.000001009 48 1 -0.000000347 0.000003211 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001527 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 0.000000059 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= 1.09D-11 DEPred=-1.99D-11 R=-5.48D-01 Trust test=-5.48D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-5.57361852D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35470 0.64530 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 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0.00000 0.00000 1.06340 D62 -1.02534 0.00000 -0.00000 0.00000 0.00000 -1.02533 D63 1.91789 0.00000 0.00001 0.00001 0.00001 1.91790 D64 -1.25101 0.00000 0.00000 0.00001 0.00001 -1.25100 D65 -2.18515 0.00000 0.00001 0.00001 0.00001 -2.18513 D66 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D67 -0.12002 0.00000 0.00001 0.00001 0.00001 -0.12001 D68 2.99427 0.00000 0.00000 0.00001 0.00001 2.99428 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 -0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 -0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 -0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D89 -3.11893 0.00000 0.00004 -0.00000 0.00003 -3.11890 D90 0.02291 0.00000 0.00004 -0.00000 0.00003 0.02294 D91 0.02151 0.00000 0.00004 -0.00000 0.00004 0.02154 D92 -3.11984 0.00000 0.00004 -0.00000 0.00004 -3.11980 D93 -3.14147 -0.00000 0.00000 -0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 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D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.872068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701398 2.561194 2 9 0 -3.564267 -1.136284 1.728151 3 9 0 -6.998730 -1.092919 -1.443923 4 8 0 -0.864810 0.296740 -1.249740 5 7 0 -2.135878 2.031928 0.742667 6 7 0 1.551018 -1.019914 0.226961 7 7 0 -1.833846 2.740136 -0.365718 8 7 0 -3.515668 3.729798 0.759736 9 7 0 8.659656 0.910969 -1.678101 10 6 0 -1.554960 -0.206884 -0.135092 11 6 0 -0.884067 -1.560079 0.255049 12 6 0 -1.434248 0.798758 1.032646 13 6 0 -3.029955 -0.450574 -0.476176 14 6 0 -0.801545 -2.504399 -0.945372 15 6 0 0.479741 -1.381709 0.865180 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507831 -0.232061 -1.769785 18 6 0 2.650979 -0.965560 1.052783 19 6 0 -5.296980 -1.122461 0.166621 20 6 0 -4.838924 -0.442360 -2.115216 21 6 0 -3.140124 2.632436 1.397416 22 6 0 2.402169 -1.304296 2.359824 23 6 0 -5.712416 -0.884551 -1.134634 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691160 3.746057 -0.312347 26 6 0 5.110770 -0.517935 1.271243 27 6 0 4.033799 -0.223764 -0.869034 28 6 0 6.322880 -0.138965 0.720179 29 6 0 5.241050 0.156724 -1.431919 30 6 0 6.395020 0.201325 -0.638392 31 6 0 7.643414 0.592546 -1.211576 32 1 0 -1.525325 -2.012131 1.017948 33 1 0 -0.377099 1.029834 1.187007 34 1 0 -1.850460 0.392204 1.954311 35 1 0 -0.146620 -2.086733 -1.711476 36 1 0 -1.792535 -2.664971 -1.377566 37 1 0 -0.401300 -3.472344 -0.632987 38 1 0 -1.066612 1.250598 -1.305562 39 1 0 -2.801700 0.105722 -2.519913 40 1 0 -5.984015 -1.469523 0.929101 41 1 0 -5.197463 -0.269610 -3.123644 42 1 0 -3.552802 2.246315 2.319160 43 1 0 3.084786 -1.344069 3.196598 44 1 0 -2.712561 4.514145 -1.073368 45 1 0 5.075973 -0.779098 2.323660 46 1 0 3.135637 -0.260120 -1.475007 47 1 0 7.215963 -0.105146 1.334867 48 1 0 5.296501 0.420172 -2.482823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596240 4.267138 6.292363 0.000000 5 N 5.057341 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122571 4.813823 7 N 5.913845 4.733421 6.521569 2.773213 1.349556 8 N 7.137538 4.961748 6.344008 4.780265 2.187893 9 N 9.346056 12.853718 15.787826 9.553858 11.120261 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390091 3.835012 12 C 3.655261 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080698 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388141 5.656422 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939231 3.806905 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124980 5.859988 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128191 5.189111 6.620354 25 C 7.055348 5.363134 6.576573 4.013981 2.087973 26 C 4.698443 8.709040 12.423474 6.536559 7.700331 27 C 4.972832 8.081377 11.081634 4.940873 6.763921 28 C 6.072932 9.988310 13.529917 7.465474 8.732919 29 C 6.289788 9.444126 12.303412 6.110181 7.916077 30 C 6.761423 10.323619 13.480226 7.286150 8.833722 31 C 8.185746 11.715074 14.740663 8.513450 10.075983 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258803 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941123 6.928972 2.531786 5.190697 36 H 4.786439 3.888624 5.438770 3.106243 5.164700 37 H 3.829619 4.586558 7.060125 3.847236 5.932807 38 H 5.193117 4.597706 6.379752 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442310 42 H 5.844874 3.433860 6.098007 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169399 6.683896 44 H 7.989789 6.364060 7.067371 4.607798 3.129209 45 H 4.428955 8.668100 12.652731 7.015662 7.900139 46 H 4.904738 7.477740 10.168575 4.045295 6.161204 47 H 6.771441 10.836571 14.517398 8.493561 9.611176 48 H 7.113937 9.933180 12.431470 6.284702 8.260860 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608567 10.732277 12.732924 0.000000 10 C 3.230975 2.969157 4.488046 10.390806 0.000000 11 C 2.494435 4.447390 5.929825 10.046183 1.559950 12 C 3.587271 2.425707 3.605244 10.452159 1.545800 13 C 4.669461 3.409326 4.386217 11.829853 1.533406 14 C 3.018711 5.376504 7.009927 10.085433 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519583 4.296009 4.660025 12.929087 2.574573 17 C 5.495422 3.688846 4.700518 12.221402 2.546873 18 C 1.376535 5.988154 7.756275 6.861725 4.435827 19 C 6.849033 5.215011 5.202814 14.224118 3.864199 20 C 6.830133 4.713758 5.236722 13.573291 3.841973 21 C 6.059409 2.196954 1.323584 12.314912 3.594866 22 C 2.313965 6.459863 7.932413 7.769709 4.804975 23 C 7.391193 5.364037 5.450372 14.493988 4.329291 24 C 2.453224 6.715033 8.616107 5.392294 5.549636 25 C 6.403234 1.322767 1.352569 11.778965 4.116809 26 C 3.743573 7.843619 9.629138 4.830630 6.819566 27 C 2.828296 6.592972 8.676289 4.831228 5.636770 28 C 4.877499 8.717831 10.571940 3.509220 7.924422 29 C 4.213395 7.606902 9.708260 3.509466 6.928183 30 C 5.069972 8.615924 10.612569 2.590977 7.976348 31 C 6.464264 9.754285 11.758126 1.162663 9.295590 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973347 2.730970 4.162088 9.480818 2.159808 34 H 4.067907 3.300848 3.916562 11.132208 2.193589 35 H 2.788838 5.287387 7.161662 9.302570 2.828823 36 H 4.057101 5.499156 6.959189 11.051061 2.764484 37 H 3.250457 6.381108 7.969305 10.119615 3.498866 38 H 3.788910 1.921113 4.050897 9.739323 1.932030 39 H 5.268636 3.537999 4.939613 11.520405 2.709143 40 H 7.581020 6.051586 5.757983 15.063244 4.726869 41 H 7.571758 5.289485 5.822743 13.982243 4.712028 42 H 6.410501 3.226026 2.152651 12.919186 4.004112 43 H 3.358015 7.318728 8.674585 7.741257 5.824139 44 H 7.105968 2.102384 2.149524 11.944701 4.950608 45 H 4.108460 8.207519 9.828138 5.631447 7.095221 46 H 2.446426 5.909977 8.071765 5.650440 4.878515 47 H 5.844301 9.637772 11.410761 3.492092 8.893830 48 H 4.842047 7.791419 9.956010 3.492745 7.269633 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571907 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579229 7.045048 5.325978 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169018 6.680409 8.326428 6.619282 4.728364 27 C 5.218688 5.878901 7.078304 5.346744 4.120638 28 C 7.360435 7.819847 9.434187 7.689394 5.975593 29 C 6.581058 7.144641 8.348160 6.620518 5.505770 30 C 7.542274 8.027872 9.448886 7.694526 6.305335 31 C 8.916430 9.353235 10.749406 8.998849 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615871 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821974 8.582137 6.943231 4.859594 46 H 4.565195 5.319154 6.248877 4.562752 3.713250 47 H 8.300200 8.702559 10.410477 8.673888 6.872183 48 H 7.043916 7.602949 8.608989 6.935635 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286224 6.826509 4.501792 4.967783 22 C 6.654404 7.289133 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797220 1.469654 9.267081 9.165122 25 C 4.877421 4.314685 7.252680 5.542760 5.040443 26 C 9.117278 9.143843 2.509713 10.483649 10.510481 27 C 8.133871 7.595236 2.481094 9.430996 8.962475 28 C 10.316541 10.141572 3.778457 11.674539 11.520303 29 C 9.454916 8.764031 3.760549 10.735070 10.120853 30 C 10.473372 9.976690 4.270777 11.794208 11.348869 31 C 11.819967 11.195618 5.699072 13.126100 12.557721 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787404 4.167559 5.117467 35 H 4.548035 3.839395 4.089586 5.566263 4.988455 36 H 3.346990 3.002520 5.342229 4.128558 3.842475 37 H 4.527347 4.630582 4.294437 5.488990 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781615 7.099771 4.361678 5.342918 43 H 7.572970 8.328513 2.219775 8.915373 9.581943 44 H 5.763277 4.862502 7.957088 6.323617 5.493069 45 H 9.229258 9.525610 2.744174 10.600419 10.868403 46 H 7.384635 6.650065 2.668756 8.634096 8.002294 47 H 11.240560 11.164888 4.653918 12.608468 12.543407 48 H 9.804352 8.857206 4.628125 11.028197 10.178700 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829456 2.537077 9.800740 0.000000 25 C 2.089262 7.654317 5.589873 7.957164 0.000000 26 C 8.832780 3.023225 11.093421 1.402929 9.031029 27 C 8.047350 3.775617 9.772199 1.402359 7.829077 28 C 9.883712 4.406632 12.200188 2.424391 9.869773 29 C 9.185770 4.956929 11.006864 2.425270 8.778195 30 C 10.048571 5.215271 12.166158 2.801318 9.758591 31 C 11.280633 6.619937 13.437483 4.229632 10.842355 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814183 6.125397 4.662877 3.870505 34 H 2.644239 4.596456 5.107484 6.057194 4.134350 35 H 6.395063 4.866623 5.723292 4.890090 6.515649 36 H 6.130174 5.780576 4.312120 6.390239 6.560754 37 H 6.992284 4.638619 5.929273 5.349260 7.579683 38 H 3.676278 5.656411 5.115816 5.627088 3.138940 39 H 4.673787 7.271880 3.372226 7.419977 4.258827 40 H 5.013292 8.508957 2.162165 9.982549 6.291770 41 H 5.752782 9.428330 2.144642 9.837119 5.505500 42 H 1.081205 6.933265 5.137601 8.217386 3.149046 43 H 7.602575 1.080620 9.816389 2.947119 8.460711 44 H 3.135031 8.473578 6.176472 8.521357 1.081467 45 H 8.944313 2.725136 11.329618 2.165027 9.367706 46 H 7.483507 4.041560 8.876588 2.146432 7.166087 47 H 10.711993 5.065679 13.185176 3.407462 10.756215 48 H 9.546047 5.899337 11.167639 3.408631 8.920493 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702577 5.025418 6.817165 6.259768 7.062585 34 H 7.053627 6.555547 8.283038 7.862030 8.645605 35 H 6.244828 4.653629 7.180611 5.842794 7.012829 36 H 7.699452 6.337527 8.754496 7.578669 8.706210 37 H 6.537395 5.502644 7.626078 6.756074 7.725661 38 H 6.922982 5.327147 7.787112 6.403056 7.564526 39 H 8.795964 7.039744 9.685867 8.116166 9.387701 40 H 11.140773 10.253867 12.380375 11.585386 12.589252 41 H 11.208763 9.502714 12.145384 10.583301 11.865240 42 H 9.154053 8.591995 10.284717 9.786154 10.577725 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592890 8.246387 10.320244 9.076101 10.086509 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382903 3.255848 0.000000 34 H 10.009826 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262313 4.741961 0.000000 36 H 9.983792 2.497216 4.715089 4.522287 1.776201 37 H 9.031917 2.474114 4.856189 4.871233 1.774238 38 H 8.735355 4.031689 2.595585 3.460929 3.485532 39 H 10.537986 4.316352 4.524812 4.583188 3.536931 40 H 13.947812 4.492464 6.144168 4.647942 6.436519 41 H 13.011051 5.802909 6.595920 6.117684 5.550421 42 H 11.855645 4.892665 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653872 5.377227 5.923067 44 H 11.074487 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841227 5.856638 7.034475 6.728128 46 H 4.595268 5.568567 4.592343 6.086618 3.763727 47 H 2.674670 8.952493 7.678843 9.101159 8.210634 48 H 2.674656 8.044178 6.784473 8.412371 6.042111 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407472 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344429 4.653011 43 H 6.815865 5.598934 6.651004 8.332533 9.348820 44 H 7.244218 8.325856 3.662486 4.640543 7.107502 45 H 8.026954 6.782024 7.417700 9.289824 11.168921 46 H 5.484495 4.851526 4.468767 6.039672 9.508441 47 H 9.750027 8.557637 8.798349 10.735798 13.276505 48 H 7.809873 7.144124 6.524167 8.104388 11.935753 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473565 7.597258 0.000000 44 H 5.767381 4.166331 9.282269 0.000000 45 H 11.639424 9.143790 2.246339 10.010968 0.000000 46 H 8.494625 8.087839 4.795980 7.560182 4.296988 47 H 13.190849 11.066368 4.697616 11.212182 2.451832 48 H 10.536116 10.232498 6.345081 9.104519 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971768639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2409 880. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000458 -0.000002900 -0.000001908 2 9 0.000000307 -0.000002227 -0.000000733 3 9 -0.000000128 0.000001162 -0.000000195 4 8 -0.000000181 0.000001326 0.000000561 5 7 -0.000000189 -0.000001040 0.000002918 6 7 0.000000111 -0.000000180 -0.000001285 7 7 -0.000000098 0.000000314 0.000003289 8 7 -0.000000064 -0.000001327 0.000004913 9 7 -0.000000298 0.000002465 -0.000000027 10 6 -0.000000032 0.000000031 0.000000055 11 6 0.000000130 -0.000000396 -0.000001555 12 6 0.000000123 -0.000001376 0.000001197 13 6 -0.000000040 0.000000318 0.000000047 14 6 0.000000032 0.000001011 -0.000002642 15 6 0.000000197 -0.000000970 -0.000001525 16 6 0.000000120 -0.000000804 -0.000000380 17 6 -0.000000209 0.000001769 0.000000322 18 6 0.000000200 -0.000001044 -0.000001378 19 6 0.000000126 -0.000000562 -0.000000439 20 6 -0.000000251 0.000002082 0.000000230 21 6 -0.000000083 -0.000001673 0.000003516 22 6 0.000000387 -0.000002549 -0.000001690 23 6 -0.000000132 0.000000876 -0.000000094 24 6 0.000000103 -0.000000301 -0.000001117 25 6 -0.000000389 0.000000263 0.000004781 26 6 0.000000182 -0.000001139 -0.000001156 27 6 -0.000000069 0.000001243 -0.000000682 28 6 0.000000134 -0.000000412 -0.000000906 29 6 -0.000000230 0.000001950 -0.000000422 30 6 -0.000000155 0.000001125 -0.000000553 31 6 -0.000000192 0.000001872 -0.000000250 32 1 0.000000272 -0.000001274 -0.000001984 33 1 0.000000112 -0.000001388 0.000001334 34 1 0.000000231 -0.000002363 0.000000799 35 1 -0.000000099 0.000001918 -0.000002251 36 1 -0.000000009 0.000001432 -0.000002687 37 1 0.000000138 0.000000678 -0.000003799 38 1 -0.000000283 0.000001412 0.000001696 39 1 -0.000000351 0.000002677 0.000000601 40 1 0.000000218 -0.000001479 -0.000000765 41 1 -0.000000414 0.000003200 0.000000495 42 1 0.000000209 -0.000002893 0.000003077 43 1 0.000000520 -0.000003466 -0.000001839 44 1 -0.000000431 0.000001005 0.000005622 45 1 0.000000362 -0.000002319 -0.000001468 46 1 -0.000000177 0.000001858 -0.000000618 47 1 0.000000193 -0.000001051 -0.000000983 48 1 -0.000000359 0.000003147 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000028 Search for a local minimum. Step number 181 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 181 DE= -3.64D-12 DEPred=-2.87D-11 R= 1.27D-01 Trust test= 1.27D-01 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-1.11852289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.70844 0.29156 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 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D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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=-3.869535D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701390 2.561195 2 9 0 -3.564267 -1.136290 1.728148 3 9 0 -6.998728 -1.092922 -1.443928 4 8 0 -0.864810 0.296747 -1.249737 5 7 0 -2.135884 2.031928 0.742673 6 7 0 1.551020 -1.019912 0.226960 7 7 0 -1.833851 2.740139 -0.365710 8 7 0 -3.515677 3.729795 0.759744 9 7 0 8.659662 0.910952 -1.678105 10 6 0 -1.554960 -0.206881 -0.135090 11 6 0 -0.884066 -1.560076 0.255048 12 6 0 -1.434252 0.798758 1.032650 13 6 0 -3.029955 -0.450572 -0.476176 14 6 0 -0.801543 -2.504394 -0.945374 15 6 0 0.479742 -1.381705 0.865179 16 6 0 -3.962326 -0.899067 0.459800 17 6 0 -3.507831 -0.232057 -1.769785 18 6 0 2.650981 -0.965556 1.052782 19 6 0 -5.296980 -1.122466 0.166617 20 6 0 -4.838922 -0.442357 -2.115218 21 6 0 -3.140132 2.632431 1.397422 22 6 0 2.402169 -1.304288 2.359824 23 6 0 -5.712415 -0.884553 -1.134638 24 6 0 3.947835 -0.566670 0.488034 25 6 0 -2.691167 3.746059 -0.312338 26 6 0 5.110769 -0.517922 1.271245 27 6 0 4.033804 -0.223779 -0.869039 28 6 0 6.322881 -0.138956 0.720180 29 6 0 5.241057 0.156704 -1.431925 30 6 0 6.395024 0.201317 -0.638394 31 6 0 7.643420 0.592534 -1.211579 32 1 0 -1.525323 -2.012130 1.017946 33 1 0 -0.377104 1.029836 1.187012 34 1 0 -1.850464 0.392202 1.954314 35 1 0 -0.146618 -2.086726 -1.711478 36 1 0 -1.792532 -2.664966 -1.377569 37 1 0 -0.401296 -3.472339 -0.632991 38 1 0 -1.066614 1.250605 -1.305556 39 1 0 -2.801699 0.105730 -2.519912 40 1 0 -5.984014 -1.469531 0.929095 41 1 0 -5.197462 -0.269605 -3.123645 42 1 0 -3.552811 2.246307 2.319164 43 1 0 3.084786 -1.344060 3.196598 44 1 0 -2.712569 4.514149 -1.073357 45 1 0 5.075969 -0.779072 2.323665 46 1 0 3.135645 -0.260145 -1.475015 47 1 0 7.215961 -0.105128 1.334870 48 1 0 5.296511 0.420139 -2.482832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596237 4.267137 6.292363 0.000000 5 N 5.057336 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332286 8.711795 3.122572 4.813828 7 N 5.913840 4.733422 6.521569 2.773213 1.349556 8 N 7.137533 4.961748 6.344006 4.780265 2.187893 9 N 9.346056 12.853723 15.787828 9.553864 11.120277 10 C 3.849579 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080696 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016271 4.302254 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388141 5.656425 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939226 3.806906 6.069621 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124978 5.859986 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635052 11.128192 5.189112 6.620361 25 C 7.055342 5.363135 6.576573 4.013982 2.087973 26 C 4.698443 8.709040 12.423473 6.536557 7.700331 27 C 4.972832 8.081383 11.081637 4.940881 6.763940 28 C 6.072931 9.988311 13.529917 7.465474 8.732922 29 C 6.289789 9.444132 12.303415 6.110189 7.916097 30 C 6.761423 10.323623 13.480227 7.286154 8.833735 31 C 8.185746 11.715079 14.740666 8.513455 10.075998 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258797 3.891393 7.434639 2.590950 2.072422 34 H 3.393688 2.307501 6.344940 3.353590 2.058698 35 H 4.382838 4.941121 6.928971 2.531787 5.190697 36 H 4.786441 3.888621 5.438768 3.106244 5.164700 37 H 3.829624 4.586556 7.060124 3.847237 5.932807 38 H 5.193112 4.597706 6.379752 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846818 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442309 42 H 5.844869 3.433860 6.098005 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169396 6.683894 44 H 7.989783 6.364061 7.067371 4.607798 3.129209 45 H 4.428955 8.668098 12.652729 7.015657 7.900131 46 H 4.904739 7.477748 10.168579 4.045309 6.161230 47 H 6.771441 10.836571 14.517397 8.493560 9.611176 48 H 7.113938 9.933187 12.431475 6.284714 8.260886 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608567 10.732293 12.732944 0.000000 10 C 3.230977 2.969157 4.488046 10.390811 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587276 2.425707 3.605244 10.452171 1.545800 13 C 4.669462 3.409327 4.386217 11.829857 1.533406 14 C 3.018709 5.376505 7.009926 10.085429 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296010 4.660024 12.929091 2.574573 17 C 5.495423 3.688846 4.700516 12.221405 2.546873 18 C 1.376535 5.988156 7.756279 6.861725 4.435828 19 C 6.849033 5.215012 5.202814 14.224121 3.864198 20 C 6.830134 4.713758 5.236720 13.573293 3.841973 21 C 6.059414 2.196954 1.323584 12.314929 3.594866 22 C 2.313965 6.459860 7.932411 7.769708 4.804974 23 C 7.391194 5.364037 5.450371 14.493991 4.329291 24 C 2.453224 6.715040 8.616116 5.392294 5.549639 25 C 6.403239 1.322767 1.352569 11.778984 4.116809 26 C 3.743573 7.843617 9.629138 4.830630 6.819565 27 C 2.828296 6.592991 8.676310 4.831228 5.636777 28 C 4.877500 8.717834 10.571945 3.509220 7.924423 29 C 4.213395 7.606923 9.708284 3.509467 6.928191 30 C 5.069972 8.615937 10.612585 2.590977 7.976352 31 C 6.464264 9.754300 11.758145 1.162663 9.295595 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973353 2.730970 4.162088 9.480831 2.159808 34 H 4.067912 3.300848 3.916562 11.132219 2.193589 35 H 2.788836 5.287388 7.161663 9.302567 2.828823 36 H 4.057099 5.499157 6.959188 11.051057 2.764484 37 H 3.250454 6.381108 7.969305 10.119608 3.498866 38 H 3.788913 1.921114 4.050896 9.739333 1.932030 39 H 5.268637 3.537998 4.939611 11.520409 2.709143 40 H 7.581021 6.051586 5.757982 15.063248 4.726869 41 H 7.571758 5.289484 5.822741 13.982245 4.712028 42 H 6.410507 3.226026 2.152651 12.919203 4.004111 43 H 3.358015 7.318724 8.674582 7.741256 5.824137 44 H 7.105972 2.102384 2.149524 11.944722 4.950608 45 H 4.108460 8.207509 9.828128 5.631447 7.095217 46 H 2.446426 5.910005 8.071794 5.650440 4.878526 47 H 5.844301 9.637770 11.410761 3.492092 8.893829 48 H 4.842047 7.791449 9.956043 3.492745 7.269643 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449981 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571905 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579234 7.045050 5.325976 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680409 8.326428 6.619282 4.728363 27 C 5.218688 5.878915 7.078310 5.346738 4.120639 28 C 7.360435 7.819850 9.434188 7.689394 5.975594 29 C 6.581059 7.144656 8.348166 6.620512 5.505771 30 C 7.542274 8.027882 9.448889 7.694523 6.305336 31 C 8.916430 9.353246 10.749410 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919243 6.387163 5.615872 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821968 8.582134 6.943234 4.859594 46 H 4.565196 5.319174 6.248885 4.562743 3.713250 47 H 8.300200 8.702559 10.410476 8.673890 6.872184 48 H 7.043917 7.602969 8.608997 6.935627 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286222 6.826513 4.501791 4.967781 22 C 6.654404 7.289132 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797221 1.469654 9.267082 9.165123 25 C 4.877421 4.314684 7.252683 5.542760 5.040442 26 C 9.117279 9.143842 2.509713 10.483649 10.510480 27 C 8.133876 7.595240 2.481094 9.430999 8.962478 28 C 10.316542 10.141572 3.778457 11.674540 11.520303 29 C 9.454921 8.764035 3.760549 10.735075 10.120857 30 C 10.473375 9.976693 4.270777 11.794211 11.348871 31 C 11.819971 11.195621 5.699072 13.126103 12.557724 32 H 2.736680 3.856221 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742813 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548034 3.839394 4.089585 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128555 3.842475 37 H 4.527346 4.630582 4.294436 5.488989 5.574075 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781613 7.099776 4.361676 5.342915 43 H 7.572970 8.328512 2.219775 8.915374 9.581942 44 H 5.763278 4.862502 7.957091 6.323617 5.493069 45 H 9.229256 9.525606 2.744174 10.600417 10.868400 46 H 7.384642 6.650072 2.668756 8.634102 8.002299 47 H 11.240560 11.164887 4.653918 12.608468 12.543406 48 H 9.804359 8.857213 4.628125 11.028203 10.178706 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829464 2.537077 9.800741 0.000000 25 C 2.089262 7.654314 5.589872 7.957171 0.000000 26 C 8.832780 3.023225 11.093421 1.402930 9.031028 27 C 8.047369 3.775618 9.772203 1.402359 7.829098 28 C 9.883716 4.406632 12.200188 2.424391 9.869777 29 C 9.185791 4.956929 11.006867 2.425270 8.778218 30 C 10.048585 5.215271 12.166160 2.801318 9.758605 31 C 11.280650 6.619936 13.437485 4.229632 10.842372 32 H 4.931892 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814181 6.125396 4.662885 3.870505 34 H 2.644239 4.596455 5.107483 6.057200 4.134350 35 H 6.395063 4.866624 5.723291 4.890089 6.515650 36 H 6.130173 5.780577 4.312119 6.390237 6.560754 37 H 6.992283 4.638621 5.929272 5.349257 7.579683 38 H 3.676277 5.656408 5.115816 5.627091 3.138940 39 H 4.673785 7.271879 3.372226 7.419978 4.258826 40 H 5.013292 8.508957 2.162165 9.982550 6.291770 41 H 5.752779 9.428329 2.144642 9.837119 5.505499 42 H 1.081205 6.933265 5.137599 8.217394 3.149046 43 H 7.602573 1.080620 9.816389 2.947119 8.460708 44 H 3.135031 8.473575 6.176472 8.521363 1.081467 45 H 8.944305 2.725136 11.329616 2.165027 9.367696 46 H 7.483533 4.041560 8.876593 2.146432 7.166117 47 H 10.711993 5.065679 13.185176 3.407463 10.756213 48 H 9.546075 5.899337 11.167645 3.408631 8.920526 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702578 5.025436 6.817169 6.259786 7.062596 34 H 7.053628 6.555560 8.283041 7.862044 8.645614 35 H 6.244830 4.653623 7.180611 5.842788 7.012826 36 H 7.699453 6.337522 8.754496 7.578664 8.706207 37 H 6.537396 5.502633 7.626078 6.756064 7.725655 38 H 6.922980 5.327159 7.787112 6.403070 7.564533 39 H 8.795963 7.039749 9.685867 8.116171 9.387703 40 H 11.140773 10.253871 12.380376 11.585390 12.589255 41 H 11.208761 9.502716 12.145384 10.583304 11.865242 42 H 9.154054 8.592013 10.284722 9.786175 10.577739 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592888 8.246409 10.320247 9.076126 10.086524 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382915 3.255848 0.000000 34 H 10.009837 2.600636 1.779359 0.000000 35 H 8.253061 3.058782 4.262314 4.741962 0.000000 36 H 9.983789 2.497216 4.715090 4.522286 1.776201 37 H 9.031910 2.474114 4.856189 4.871233 1.774238 38 H 8.735364 4.031689 2.595585 3.460929 3.485533 39 H 10.537989 4.316353 4.524812 4.583188 3.536931 40 H 13.947815 4.492464 6.144168 4.647942 6.436516 41 H 13.011053 5.802911 6.595920 6.117683 5.550420 42 H 11.855661 4.892664 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653869 5.377226 5.923068 44 H 11.074505 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856631 7.034470 6.728131 46 H 4.595268 5.568566 4.592368 6.086635 3.763717 47 H 2.674670 8.952494 7.678843 9.101159 8.210636 48 H 2.674656 8.044178 6.784496 8.412389 6.042103 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344427 4.653009 43 H 6.815866 5.598937 6.651000 8.332532 9.348820 44 H 7.244219 8.325857 3.662486 4.640542 7.107503 45 H 8.026957 6.782030 7.417692 9.289820 11.168920 46 H 5.484487 4.851510 4.468788 6.039680 9.508446 47 H 9.750028 8.557639 8.798347 10.735796 13.276505 48 H 7.809866 7.144109 6.524187 8.104396 11.935759 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473565 7.597257 0.000000 44 H 5.767380 4.166331 9.282265 0.000000 45 H 11.639421 9.143783 2.246338 10.010957 0.000000 46 H 8.494630 8.087864 4.795980 7.560213 4.296988 47 H 13.190848 11.066369 4.697615 11.212180 2.451832 48 H 10.536121 10.232524 6.345081 9.104554 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969954590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2308 1848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3349 1630. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000464 -0.000002894 -0.000001949 2 9 0.000000304 -0.000002227 -0.000000706 3 9 -0.000000129 0.000001162 -0.000000191 4 8 -0.000000190 0.000001348 0.000000561 5 7 -0.000000062 -0.000001001 0.000002741 6 7 0.000000075 -0.000000167 -0.000001272 7 7 -0.000000236 0.000000272 0.000003463 8 7 -0.000000153 -0.000001133 0.000004872 9 7 -0.000000254 0.000002486 -0.000000045 10 6 -0.000000014 0.000000023 0.000000092 11 6 0.000000134 -0.000000367 -0.000001557 12 6 0.000000089 -0.000001304 0.000001216 13 6 -0.000000041 0.000000319 0.000000000 14 6 0.000000036 0.000001008 -0.000002641 15 6 0.000000198 -0.000000980 -0.000001533 16 6 0.000000122 -0.000000809 -0.000000380 17 6 -0.000000224 0.000001762 0.000000322 18 6 0.000000201 -0.000001053 -0.000001342 19 6 0.000000089 -0.000000561 -0.000000457 20 6 -0.000000259 0.000002071 0.000000256 21 6 0.000000021 -0.000001821 0.000003528 22 6 0.000000397 -0.000002562 -0.000001689 23 6 -0.000000098 0.000000894 -0.000000121 24 6 0.000000104 -0.000000315 -0.000001082 25 6 -0.000000281 0.000000153 0.000004727 26 6 0.000000243 -0.000001131 -0.000001173 27 6 -0.000000082 0.000001255 -0.000000727 28 6 0.000000123 -0.000000395 -0.000001023 29 6 -0.000000103 0.000001976 -0.000000364 30 6 -0.000000046 0.000001156 -0.000000564 31 6 -0.000000423 0.000001798 -0.000000153 32 1 0.000000269 -0.000001284 -0.000001980 33 1 0.000000087 -0.000001399 0.000001333 34 1 0.000000237 -0.000002371 0.000000805 35 1 -0.000000098 0.000001920 -0.000002252 36 1 -0.000000012 0.000001432 -0.000002690 37 1 0.000000141 0.000000674 -0.000003800 38 1 -0.000000260 0.000001401 0.000001672 39 1 -0.000000353 0.000002663 0.000000606 40 1 0.000000219 -0.000001476 -0.000000757 41 1 -0.000000409 0.000003195 0.000000504 42 1 0.000000165 -0.000002899 0.000003148 43 1 0.000000523 -0.000003465 -0.000001842 44 1 -0.000000452 0.000001028 0.000005620 45 1 0.000000360 -0.000002349 -0.000001461 46 1 -0.000000200 0.000001876 -0.000000613 47 1 0.000000163 -0.000001078 -0.000000994 48 1 -0.000000384 0.000003168 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001525 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 0.000000022 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= 3.18D-11 DEPred=-3.87D-12 R=-8.23D+00 Trust test=-8.23D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-7.76034487D-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: 0.55003 0.44997 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.970598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701398 2.561193 2 9 0 -3.564266 -1.136285 1.728151 3 9 0 -6.998730 -1.092919 -1.443922 4 8 0 -0.864810 0.296742 -1.249741 5 7 0 -2.135879 2.031928 0.742668 6 7 0 1.551019 -1.019913 0.226960 7 7 0 -1.833848 2.740137 -0.365717 8 7 0 -3.515670 3.729797 0.759740 9 7 0 8.659658 0.910965 -1.678099 10 6 0 -1.554960 -0.206883 -0.135092 11 6 0 -0.884067 -1.560078 0.255047 12 6 0 -1.434248 0.798758 1.032646 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801545 -2.504398 -0.945374 15 6 0 0.479741 -1.381708 0.865178 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507832 -0.232060 -1.769785 18 6 0 2.650980 -0.965559 1.052782 19 6 0 -5.296980 -1.122461 0.166622 20 6 0 -4.838925 -0.442359 -2.115215 21 6 0 -3.140125 2.632434 1.397419 22 6 0 2.402169 -1.304295 2.359823 23 6 0 -5.712416 -0.884551 -1.134633 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691162 3.746058 -0.312344 26 6 0 5.110768 -0.517928 1.271245 27 6 0 4.033801 -0.223771 -0.869036 28 6 0 6.322879 -0.138959 0.720181 29 6 0 5.241053 0.156716 -1.431921 30 6 0 6.395022 0.201324 -0.638391 31 6 0 7.643416 0.592544 -1.211575 32 1 0 -1.525325 -2.012131 1.017946 33 1 0 -0.377099 1.029834 1.187006 34 1 0 -1.850459 0.392203 1.954311 35 1 0 -0.146619 -2.086731 -1.711478 36 1 0 -1.792534 -2.664969 -1.377569 37 1 0 -0.401299 -3.472343 -0.632990 38 1 0 -1.066614 1.250600 -1.305562 39 1 0 -2.801701 0.105724 -2.519913 40 1 0 -5.984014 -1.469524 0.929101 41 1 0 -5.197465 -0.269609 -3.123643 42 1 0 -3.552802 2.246312 2.319163 43 1 0 3.084786 -1.344069 3.196597 44 1 0 -2.712565 4.514146 -1.073364 45 1 0 5.075970 -0.779085 2.323663 46 1 0 3.135642 -0.260133 -1.475011 47 1 0 7.215961 -0.105134 1.334870 48 1 0 5.296506 0.420157 -2.482826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596240 4.267137 6.292363 0.000000 5 N 5.057340 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122572 4.813824 7 N 5.913845 4.733421 6.521568 2.773213 1.349556 8 N 7.137537 4.961746 6.344007 4.780265 2.187893 9 N 9.346055 12.853719 15.787828 9.553861 11.120265 10 C 3.849581 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655260 2.960589 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388142 5.656422 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939229 3.806904 6.069622 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124980 5.859987 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128191 5.189112 6.620355 25 C 7.055347 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709038 12.423474 6.536558 7.700328 27 C 4.972832 8.081379 11.081636 4.940877 6.763928 28 C 6.072932 9.988308 13.529917 7.465474 8.732917 29 C 6.289789 9.444128 12.303415 6.110185 7.916084 30 C 6.761423 10.323620 13.480227 7.286152 8.833725 31 C 8.185746 11.715074 14.740665 8.513452 10.075987 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258802 3.891393 7.434639 2.590949 2.072422 34 H 3.393691 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941124 6.928973 2.531787 5.190697 36 H 4.786439 3.888625 5.438770 3.106242 5.164700 37 H 3.829620 4.586558 7.060125 3.847236 5.932807 38 H 5.193117 4.597705 6.379752 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846819 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442310 42 H 5.844871 3.433859 6.098007 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169399 6.683896 44 H 7.989788 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668097 12.652730 7.015660 7.900133 46 H 4.904739 7.477743 10.168578 4.045302 6.161215 47 H 6.771441 10.836569 14.517398 8.493561 9.611173 48 H 7.113938 9.933183 12.431474 6.284708 8.260870 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608567 10.732282 12.732929 0.000000 10 C 3.230976 2.969157 4.488046 10.390807 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587271 2.425707 3.605244 10.452161 1.545800 13 C 4.669461 3.409326 4.386217 11.829854 1.533406 14 C 3.018711 5.376504 7.009927 10.085432 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519583 4.296008 4.660024 12.929088 2.574573 17 C 5.495423 3.688846 4.700518 12.221404 2.546873 18 C 1.376535 5.988155 7.756275 6.861725 4.435827 19 C 6.849033 5.215010 5.202813 14.224119 3.864199 20 C 6.830134 4.713758 5.236722 13.573293 3.841973 21 C 6.059409 2.196954 1.323584 12.314915 3.594866 22 C 2.313965 6.459863 7.932412 7.769708 4.804975 23 C 7.391194 5.364036 5.450371 14.493990 4.329291 24 C 2.453224 6.715036 8.616109 5.392294 5.549637 25 C 6.403236 1.322767 1.352569 11.778971 4.116809 26 C 3.743573 7.843617 9.629135 4.830630 6.819565 27 C 2.828296 6.592980 8.676297 4.831227 5.636773 28 C 4.877500 8.717830 10.571939 3.509220 7.924422 29 C 4.213395 7.606910 9.708269 3.509466 6.928186 30 C 5.069972 8.615928 10.612573 2.590977 7.976349 31 C 6.464264 9.754290 11.758131 1.162663 9.295592 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973347 2.730971 4.162088 9.480820 2.159808 34 H 4.067907 3.300848 3.916562 11.132209 2.193589 35 H 2.788838 5.287388 7.161663 9.302570 2.828824 36 H 4.057100 5.499156 6.959189 11.051060 2.764484 37 H 3.250457 6.381108 7.969305 10.119614 3.498866 38 H 3.788912 1.921114 4.050897 9.739327 1.932030 39 H 5.268637 3.537999 4.939614 11.520408 2.709143 40 H 7.581021 6.051585 5.757981 15.063245 4.726869 41 H 7.571758 5.289484 5.822744 13.982246 4.712028 42 H 6.410501 3.226026 2.152651 12.919188 4.004111 43 H 3.358015 7.318728 8.674584 7.741256 5.824138 44 H 7.105970 2.102384 2.149524 11.944709 4.950608 45 H 4.108460 8.207513 9.828130 5.631447 7.095218 46 H 2.446426 5.909990 8.071777 5.650440 4.878520 47 H 5.844301 9.637769 11.410756 3.492092 8.893829 48 H 4.842047 7.791432 9.956023 3.492745 7.269637 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579229 7.045049 5.325978 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680406 8.326427 6.619283 4.728364 27 C 5.218688 5.878905 7.078307 5.346743 4.120639 28 C 7.360435 7.819845 9.434187 7.689395 5.975594 29 C 6.581059 7.144645 8.348163 6.620517 5.505771 30 C 7.542274 8.027874 9.448887 7.694526 6.305336 31 C 8.916430 9.353237 10.749407 8.998848 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615871 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821968 8.582135 6.943233 4.859594 46 H 4.565196 5.319162 6.248882 4.562749 3.713250 47 H 8.300200 8.702555 10.410476 8.673890 6.872184 48 H 7.043917 7.602956 8.608994 6.935633 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745213 4.286224 6.826509 4.501791 4.967783 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797221 1.469654 9.267081 9.165123 25 C 4.877420 4.314684 7.252681 5.542758 5.040442 26 C 9.117277 9.143842 2.509713 10.483648 10.510481 27 C 8.133873 7.595239 2.481094 9.430998 8.962478 28 C 10.316541 10.141572 3.778457 11.674538 11.520303 29 C 9.454918 8.764034 3.760549 10.735073 10.120856 30 C 10.473373 9.976692 4.270777 11.794209 11.348871 31 C 11.819968 11.195620 5.699072 13.126101 12.557723 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167559 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630582 4.294438 5.488991 5.574075 38 H 4.015311 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676727 4.781615 7.099770 4.361677 5.342918 43 H 7.572969 8.328513 2.219775 8.915372 9.581942 44 H 5.763276 4.862502 7.957090 6.323615 5.493069 45 H 9.229256 9.525608 2.744174 10.600417 10.868402 46 H 7.384638 6.650069 2.668756 8.634100 8.002298 47 H 11.240559 11.164888 4.653918 12.608467 12.543407 48 H 9.804355 8.857211 4.628125 11.028200 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829457 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589872 7.957166 0.000000 26 C 8.832776 3.023225 11.093421 1.402930 9.031027 27 C 8.047356 3.775618 9.772202 1.402359 7.829086 28 C 9.883709 4.406632 12.200188 2.424391 9.869772 29 C 9.185776 4.956929 11.006866 2.425270 8.778204 30 C 10.048574 5.215271 12.166159 2.801318 9.758595 31 C 11.280636 6.619936 13.437484 4.229631 10.842360 32 H 4.931892 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814183 6.125397 4.662878 3.870505 34 H 2.644239 4.596454 5.107484 6.057194 4.134350 35 H 6.395063 4.866623 5.723293 4.890090 6.515650 36 H 6.130174 5.780576 4.312121 6.390239 6.560754 37 H 6.992284 4.638620 5.929273 5.349260 7.579683 38 H 3.676278 5.656411 5.115815 5.627090 3.138941 39 H 4.673787 7.271880 3.372226 7.419978 4.258827 40 H 5.013291 8.508956 2.162165 9.982549 6.291768 41 H 5.752782 9.428330 2.144642 9.837120 5.505500 42 H 1.081205 6.933263 5.137601 8.217386 3.149046 43 H 7.602574 1.080620 9.816388 2.947119 8.460711 44 H 3.135031 8.473579 6.176471 8.521359 1.081467 45 H 8.944305 2.725136 11.329617 2.165027 9.367699 46 H 7.483518 4.041560 8.876592 2.146432 7.166100 47 H 10.711988 5.065679 13.185176 3.407463 10.756211 48 H 9.546057 5.899337 11.167643 3.408630 8.920507 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702574 5.025423 6.817163 6.259772 7.062586 34 H 7.053623 6.555550 8.283035 7.862033 8.645605 35 H 6.244830 4.653627 7.180612 5.842792 7.012829 36 H 7.699453 6.337526 8.754497 7.578668 8.706209 37 H 6.537398 5.502641 7.626080 6.756071 7.725661 38 H 6.922981 5.327153 7.787112 6.403062 7.564529 39 H 8.795964 7.039748 9.685868 8.116170 9.387703 40 H 11.140772 10.253869 12.380375 11.585388 12.589253 41 H 11.208763 9.502717 12.145385 10.583304 11.865243 42 H 9.154048 8.592000 10.284714 9.786160 10.577726 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592888 8.246397 10.320244 9.076112 10.086514 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382904 3.255849 0.000000 34 H 10.009827 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262312 4.741961 0.000000 36 H 9.983792 2.497216 4.715089 4.522287 1.776201 37 H 9.031916 2.474114 4.856189 4.871233 1.774238 38 H 8.735359 4.031689 2.595585 3.460929 3.485532 39 H 10.537989 4.316352 4.524812 4.583188 3.536931 40 H 13.947812 4.492463 6.144168 4.647942 6.436519 41 H 13.011054 5.802909 6.595920 6.117684 5.550422 42 H 11.855646 4.892664 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653872 5.377226 5.923067 44 H 11.074494 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856632 7.034469 6.728130 46 H 4.595268 5.568567 4.592352 6.086624 3.763723 47 H 2.674669 8.952494 7.678839 9.101154 8.210636 48 H 2.674656 8.044178 6.784480 8.412376 6.042109 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162294 4.703719 2.407472 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344430 4.653010 43 H 6.815865 5.598935 6.651004 8.332534 9.348818 44 H 7.244218 8.325857 3.662486 4.640543 7.107500 45 H 8.026956 6.782029 7.417697 9.289823 11.168919 46 H 5.484491 4.851520 4.468778 6.039678 9.508444 47 H 9.750028 8.557641 8.798348 10.735798 13.276503 48 H 7.809871 7.144119 6.524176 8.104394 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473565 7.597256 0.000000 44 H 5.767381 4.166331 9.282270 0.000000 45 H 11.639423 9.143782 2.246338 10.010962 0.000000 46 H 8.494630 8.087848 4.795980 7.560197 4.296988 47 H 13.190850 11.066362 4.697616 11.212179 2.451832 48 H 10.536121 10.232506 6.345081 9.104534 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971437200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 5.50D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000466 -0.000002878 -0.000001951 2 9 0.000000297 -0.000002231 -0.000000732 3 9 -0.000000143 0.000001156 -0.000000200 4 8 -0.000000191 0.000001371 0.000000573 5 7 -0.000000074 -0.000000973 0.000002713 6 7 0.000000061 -0.000000189 -0.000001296 7 7 -0.000000242 0.000000263 0.000003534 8 7 -0.000000208 -0.000001114 0.000004880 9 7 -0.000000197 0.000002491 -0.000000073 10 6 -0.000000038 0.000000039 0.000000078 11 6 0.000000139 -0.000000378 -0.000001544 12 6 0.000000084 -0.000001276 0.000001215 13 6 -0.000000063 0.000000306 0.000000007 14 6 0.000000031 0.000001002 -0.000002637 15 6 0.000000194 -0.000000982 -0.000001523 16 6 0.000000157 -0.000000803 -0.000000383 17 6 -0.000000208 0.000001769 0.000000347 18 6 0.000000203 -0.000001053 -0.000001331 19 6 0.000000104 -0.000000571 -0.000000443 20 6 -0.000000251 0.000002080 0.000000243 21 6 0.000000066 -0.000001892 0.000003524 22 6 0.000000377 -0.000002559 -0.000001670 23 6 -0.000000102 0.000000890 -0.000000119 24 6 0.000000083 -0.000000310 -0.000001099 25 6 -0.000000230 0.000000151 0.000004684 26 6 0.000000308 -0.000001111 -0.000001129 27 6 -0.000000056 0.000001267 -0.000000789 28 6 0.000000149 -0.000000345 -0.000001173 29 6 0.000000030 0.000001964 -0.000000285 30 6 0.000000043 0.000001178 -0.000000620 31 6 -0.000000688 0.000001723 -0.000000029 32 1 0.000000274 -0.000001279 -0.000001987 33 1 0.000000082 -0.000001403 0.000001334 34 1 0.000000238 -0.000002374 0.000000806 35 1 -0.000000096 0.000001922 -0.000002258 36 1 -0.000000009 0.000001431 -0.000002689 37 1 0.000000142 0.000000675 -0.000003803 38 1 -0.000000256 0.000001387 0.000001672 39 1 -0.000000362 0.000002673 0.000000611 40 1 0.000000216 -0.000001484 -0.000000758 41 1 -0.000000413 0.000003200 0.000000504 42 1 0.000000155 -0.000002901 0.000003146 43 1 0.000000530 -0.000003459 -0.000001838 44 1 -0.000000455 0.000001040 0.000005622 45 1 0.000000341 -0.000002332 -0.000001446 46 1 -0.000000211 0.000001856 -0.000000615 47 1 0.000000130 -0.000001070 -0.000000978 48 1 -0.000000406 0.000003134 -0.000000095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000442 RMS 0.000000042 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= -4.64D-11 DEPred=-1.97D-12 R= 2.35D+01 Trust test= 2.35D+01 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.98287552D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44498 0.55502 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 0.00000 2.12403 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 -0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 0.00000 -0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 -0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 -0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 -0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 0.00000 -0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 -0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 -0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 -0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 -0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 -0.00000 -0.00000 -0.00000 -0.02558 D16 -0.00528 0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 -0.00000 -0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 -0.00000 -0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 -0.00000 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1.02267 D60 -3.11721 -0.00000 -0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 -0.00000 -0.00000 -1.02534 D63 1.91790 -0.00000 -0.00000 -0.00000 -0.00000 1.91789 D64 -1.25100 -0.00000 -0.00000 -0.00000 -0.00000 -1.25100 D65 -2.18513 -0.00000 -0.00000 -0.00000 -0.00000 -2.18514 D66 0.92916 -0.00000 -0.00000 -0.00000 -0.00000 0.92915 D67 -0.12001 -0.00000 -0.00000 -0.00000 -0.00000 -0.12001 D68 2.99428 -0.00000 -0.00000 -0.00000 -0.00000 2.99428 D69 -0.00178 -0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 -0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 0.00000 -0.00000 3.13858 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11890 -0.00000 -0.00000 0.00000 -0.00000 -3.11890 D90 0.02293 -0.00000 -0.00000 0.00000 -0.00000 0.02293 D91 0.02154 -0.00000 -0.00000 0.00000 -0.00000 0.02154 D92 -3.11981 -0.00000 -0.00000 0.00000 -0.00000 -3.11981 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.754803D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701388 2.561196 2 9 0 -3.564268 -1.136290 1.728148 3 9 0 -6.998727 -1.092924 -1.443930 4 8 0 -0.864810 0.296747 -1.249736 5 7 0 -2.135885 2.031928 0.742673 6 7 0 1.551020 -1.019912 0.226960 7 7 0 -1.833852 2.740140 -0.365710 8 7 0 -3.515679 3.729795 0.759744 9 7 0 8.659662 0.910950 -1.678106 10 6 0 -1.554961 -0.206881 -0.135090 11 6 0 -0.884066 -1.560075 0.255049 12 6 0 -1.434253 0.798759 1.032651 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801542 -2.504394 -0.945373 15 6 0 0.479742 -1.381704 0.865180 16 6 0 -3.962326 -0.899068 0.459800 17 6 0 -3.507830 -0.232057 -1.769785 18 6 0 2.650981 -0.965555 1.052782 19 6 0 -5.296980 -1.122466 0.166616 20 6 0 -4.838921 -0.442358 -2.115218 21 6 0 -3.140133 2.632431 1.397422 22 6 0 2.402170 -1.304286 2.359825 23 6 0 -5.712414 -0.884553 -1.134639 24 6 0 3.947835 -0.566670 0.488034 25 6 0 -2.691168 3.746059 -0.312338 26 6 0 5.110770 -0.517925 1.271244 27 6 0 4.033804 -0.223777 -0.869038 28 6 0 6.322882 -0.138960 0.720179 29 6 0 5.241056 0.156706 -1.431925 30 6 0 6.395024 0.201316 -0.638395 31 6 0 7.643419 0.592532 -1.211580 32 1 0 -1.525323 -2.012129 1.017947 33 1 0 -0.377105 1.029837 1.187013 34 1 0 -1.850465 0.392202 1.954314 35 1 0 -0.146618 -2.086725 -1.711477 36 1 0 -1.792532 -2.664966 -1.377567 37 1 0 -0.401295 -3.472339 -0.632989 38 1 0 -1.066614 1.250605 -1.305556 39 1 0 -2.801698 0.105730 -2.519912 40 1 0 -5.984014 -1.469532 0.929094 41 1 0 -5.197460 -0.269606 -3.123646 42 1 0 -3.552812 2.246307 2.319164 43 1 0 3.084786 -1.344058 3.196599 44 1 0 -2.712570 4.514149 -1.073357 45 1 0 5.075971 -0.779077 2.323663 46 1 0 3.135644 -0.260140 -1.475013 47 1 0 7.215962 -0.105133 1.334868 48 1 0 5.296510 0.420143 -2.482831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596237 4.267137 6.292363 0.000000 5 N 5.057336 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332286 8.711795 3.122572 4.813829 7 N 5.913839 4.733422 6.521569 2.773213 1.349556 8 N 7.137532 4.961748 6.344006 4.780265 2.187893 9 N 9.346055 12.853723 15.787827 9.553863 11.120278 10 C 3.849579 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254165 9.968282 4.388141 5.656426 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647154 21 C 5.939226 3.806906 6.069621 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124977 5.859986 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635053 11.128191 5.189112 6.620362 25 C 7.055342 5.363135 6.576573 4.013982 2.087973 26 C 4.698443 8.709042 12.423474 6.536557 7.700334 27 C 4.972832 8.081383 11.081636 4.940879 6.763939 28 C 6.072932 9.988313 13.529917 7.465474 8.732925 29 C 6.289789 9.444132 12.303415 6.110188 7.916097 30 C 6.761423 10.323624 13.480227 7.286154 8.833736 31 C 8.185746 11.715079 14.740664 8.513454 10.075999 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393689 2.307501 6.344940 3.353590 2.058698 35 H 4.382838 4.941121 6.928970 2.531787 5.190697 36 H 4.786441 3.888620 5.438767 3.106245 5.164700 37 H 3.829624 4.586555 7.060123 3.847237 5.932807 38 H 5.193111 4.597706 6.379752 0.976568 2.439067 39 H 6.457737 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442309 42 H 5.844869 3.433860 6.098005 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169396 6.683894 44 H 7.989782 6.364061 7.067371 4.607798 3.129209 45 H 4.428955 8.668100 12.652730 7.015658 7.900135 46 H 4.904739 7.477747 10.168578 4.045306 6.161228 47 H 6.771441 10.836573 14.517398 8.493560 9.611179 48 H 7.113938 9.933187 12.431473 6.284712 8.260885 6 7 8 9 10 6 N 0.000000 7 N 5.093781 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608567 10.732294 12.732946 0.000000 10 C 3.230977 2.969157 4.488046 10.390811 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587276 2.425707 3.605244 10.452172 1.545800 13 C 4.669462 3.409327 4.386217 11.829857 1.533406 14 C 3.018709 5.376505 7.009926 10.085428 2.550052 15 C 1.298405 4.884404 6.488599 8.867674 2.553578 16 C 5.519584 4.296010 4.660024 12.929091 2.574573 17 C 5.495423 3.688846 4.700516 12.221404 2.546873 18 C 1.376535 5.988157 7.756279 6.861725 4.435828 19 C 6.849033 5.215012 5.202814 14.224121 3.864198 20 C 6.830133 4.713758 5.236720 13.573292 3.841973 21 C 6.059415 2.196954 1.323584 12.314931 3.594865 22 C 2.313965 6.459860 7.932412 7.769708 4.804974 23 C 7.391194 5.364037 5.450371 14.493990 4.329291 24 C 2.453224 6.715041 8.616117 5.392294 5.549639 25 C 6.403240 1.322767 1.352569 11.778985 4.116809 26 C 3.743573 7.843620 9.629142 4.830629 6.819566 27 C 2.828296 6.592991 8.676309 4.831227 5.636777 28 C 4.877500 8.717836 10.571948 3.509219 7.924424 29 C 4.213395 7.606922 9.708284 3.509466 6.928190 30 C 5.069972 8.615938 10.612586 2.590977 7.976353 31 C 6.464263 9.754301 11.758146 1.162663 9.295595 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973354 2.730970 4.162088 9.480832 2.159808 34 H 4.067913 3.300848 3.916562 11.132220 2.193589 35 H 2.788836 5.287388 7.161662 9.302566 2.828823 36 H 4.057099 5.499157 6.959188 11.051056 2.764484 37 H 3.250453 6.381108 7.969304 10.119606 3.498866 38 H 3.788913 1.921114 4.050896 9.739332 1.932030 39 H 5.268636 3.537998 4.939611 11.520407 2.709143 40 H 7.581022 6.051587 5.757982 15.063247 4.726869 41 H 7.571757 5.289484 5.822741 13.982243 4.712028 42 H 6.410507 3.226026 2.152651 12.919205 4.004111 43 H 3.358015 7.318724 8.674582 7.741256 5.824137 44 H 7.105973 2.102384 2.149524 11.944723 4.950609 45 H 4.108460 8.207512 9.828133 5.631446 7.095218 46 H 2.446426 5.910002 8.071791 5.650439 4.878525 47 H 5.844301 9.637774 11.410765 3.492092 8.893830 48 H 4.842047 7.791447 9.956041 3.492745 7.269642 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579236 7.045050 5.325976 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680412 8.326428 6.619281 4.728364 27 C 5.218688 5.878915 7.078309 5.346739 4.120639 28 C 7.360435 7.819852 9.434188 7.689393 5.975594 29 C 6.581059 7.144656 8.348165 6.620512 5.505771 30 C 7.542274 8.027883 9.448889 7.694522 6.305336 31 C 8.916430 9.353247 10.749409 8.998844 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919243 6.387162 5.615873 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356977 6.821971 8.582135 6.943233 4.859594 46 H 4.565196 5.319173 6.248884 4.562744 3.713250 47 H 8.300200 8.702561 10.410477 8.673888 6.872183 48 H 7.043916 7.602968 8.608996 6.935628 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286222 6.826514 4.501791 4.967781 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797221 1.469654 9.267083 9.165122 25 C 4.877421 4.314684 7.252683 5.542760 5.040442 26 C 9.117280 9.143842 2.509713 10.483650 10.510480 27 C 8.133875 7.595239 2.481094 9.430999 8.962477 28 C 10.316543 10.141572 3.778457 11.674540 11.520303 29 C 9.454921 8.764034 3.760549 10.735074 10.120856 30 C 10.473375 9.976692 4.270776 11.794210 11.348871 31 C 11.819971 11.195620 5.699071 13.126103 12.557722 32 H 2.736681 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628899 5.466149 5.742813 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548033 3.839393 4.089585 5.566260 4.988453 36 H 3.346987 3.002521 5.342228 4.128555 3.842474 37 H 4.527345 4.630582 4.294435 5.488988 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781612 7.099777 4.361676 5.342915 43 H 7.572971 8.328512 2.219775 8.915374 9.581942 44 H 5.763278 4.862502 7.957091 6.323617 5.493069 45 H 9.229258 9.525607 2.744174 10.600418 10.868401 46 H 7.384641 6.650070 2.668756 8.634101 8.002297 47 H 11.240561 11.164887 4.653918 12.608469 12.543406 48 H 9.804358 8.857211 4.628125 11.028201 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829466 2.537077 9.800741 0.000000 25 C 2.089262 7.654314 5.589872 7.957172 0.000000 26 C 8.832784 3.023225 11.093421 1.402930 9.031031 27 C 8.047369 3.775618 9.772202 1.402359 7.829097 28 C 9.883720 4.406632 12.200188 2.424391 9.869780 29 C 9.185791 4.956929 11.006867 2.425270 8.778218 30 C 10.048587 5.215271 12.166159 2.801317 9.758607 31 C 11.280651 6.619936 13.437484 4.229631 10.842374 32 H 4.931892 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814182 6.125396 4.662886 3.870505 34 H 2.644239 4.596456 5.107484 6.057202 4.134350 35 H 6.395063 4.866624 5.723290 4.890088 6.515650 36 H 6.130173 5.780577 4.312118 6.390237 6.560755 37 H 6.992283 4.638621 5.929272 5.349256 7.579683 38 H 3.676277 5.656407 5.115816 5.627091 3.138940 39 H 4.673785 7.271878 3.372226 7.419977 4.258825 40 H 5.013292 8.508958 2.162165 9.982551 6.291770 41 H 5.752779 9.428329 2.144642 9.837119 5.505499 42 H 1.081205 6.933266 5.137598 8.217395 3.149046 43 H 7.602574 1.080620 9.816389 2.947119 8.460708 44 H 3.135031 8.473575 6.176472 8.521364 1.081467 45 H 8.944310 2.725136 11.329617 2.165027 9.367700 46 H 7.483531 4.041560 8.876592 2.146432 7.166114 47 H 10.711998 5.065679 13.185176 3.407462 10.756217 48 H 9.546074 5.899337 11.167643 3.408630 8.920524 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702581 5.025436 6.817172 6.259786 7.062598 34 H 7.053630 6.555560 8.283043 7.862044 8.645615 35 H 6.244829 4.653623 7.180610 5.842788 7.012826 36 H 7.699452 6.337523 8.754495 7.578664 8.706206 37 H 6.537395 5.502634 7.626076 6.756064 7.725654 38 H 6.922981 5.327158 7.787113 6.403069 7.564533 39 H 8.795963 7.039748 9.685867 8.116170 9.387702 40 H 11.140774 10.253870 12.380377 11.585390 12.589255 41 H 11.208761 9.502715 12.145383 10.583302 11.865241 42 H 9.154058 8.592013 10.284726 9.786175 10.577741 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592891 8.246408 10.320250 9.076125 10.086525 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382916 3.255848 0.000000 34 H 10.009838 2.600636 1.779359 0.000000 35 H 8.253060 3.058782 4.262315 4.741962 0.000000 36 H 9.983788 2.497216 4.715090 4.522286 1.776201 37 H 9.031909 2.474114 4.856189 4.871233 1.774238 38 H 8.735363 4.031689 2.595585 3.460929 3.485533 39 H 10.537988 4.316353 4.524811 4.583188 3.536931 40 H 13.947815 4.492464 6.144168 4.647942 6.436516 41 H 13.011052 5.802911 6.595920 6.117684 5.550419 42 H 11.855662 4.892663 3.584227 2.543385 6.828133 43 H 6.630502 5.142563 4.653869 5.377227 5.923068 44 H 11.074506 6.955244 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856635 7.034474 6.728130 46 H 4.595267 5.568567 4.592366 6.086635 3.763718 47 H 2.674669 8.952493 7.678847 9.101162 8.210634 48 H 2.674656 8.044178 6.784496 8.412389 6.042103 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931356 6.133358 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344427 4.653009 43 H 6.815866 5.598937 6.651000 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107503 45 H 8.026955 6.782028 7.417694 9.289821 11.168922 46 H 5.484487 4.851512 4.468785 6.039678 9.508445 47 H 9.750026 8.557637 8.798348 10.735796 13.276506 48 H 7.809866 7.144110 6.524185 8.104394 11.935758 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473565 7.597258 0.000000 44 H 5.767380 4.166331 9.282265 0.000000 45 H 11.639421 9.143788 2.246338 10.010961 0.000000 46 H 8.494628 8.087862 4.795980 7.560210 4.296988 47 H 13.190848 11.066373 4.697615 11.212184 2.451832 48 H 10.536119 10.232523 6.345081 9.104551 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3969988352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.88D-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 0.000000449 -0.000002899 -0.000001933 2 9 0.000000315 -0.000002232 -0.000000680 3 9 -0.000000107 0.000001165 -0.000000181 4 8 -0.000000192 0.000001344 0.000000554 5 7 0.000000059 -0.000001072 0.000002655 6 7 0.000000112 -0.000000173 -0.000001244 7 7 -0.000000264 0.000000285 0.000003496 8 7 -0.000000115 -0.000001061 0.000004754 9 7 -0.000000327 0.000002463 -0.000000009 10 6 0.000000023 0.000000031 0.000000086 11 6 0.000000140 -0.000000360 -0.000001549 12 6 0.000000074 -0.000001285 0.000001210 13 6 -0.000000013 0.000000335 -0.000000003 14 6 0.000000036 0.000000998 -0.000002641 15 6 0.000000223 -0.000000973 -0.000001543 16 6 0.000000087 -0.000000820 -0.000000363 17 6 -0.000000266 0.000001763 0.000000275 18 6 0.000000208 -0.000001040 -0.000001353 19 6 0.000000070 -0.000000559 -0.000000478 20 6 -0.000000272 0.000002060 0.000000286 21 6 -0.000000017 -0.000001786 0.000003537 22 6 0.000000421 -0.000002551 -0.000001742 23 6 -0.000000083 0.000000903 -0.000000149 24 6 0.000000099 -0.000000326 -0.000001040 25 6 -0.000000344 0.000000136 0.000004816 26 6 0.000000162 -0.000001139 -0.000001194 27 6 -0.000000163 0.000001218 -0.000000659 28 6 0.000000059 -0.000000469 -0.000000761 29 6 -0.000000331 0.000001957 -0.000000502 30 6 -0.000000126 0.000001119 -0.000000483 31 6 0.000000028 0.000001942 -0.000000368 32 1 0.000000259 -0.000001288 -0.000001978 33 1 0.000000088 -0.000001403 0.000001332 34 1 0.000000229 -0.000002380 0.000000817 35 1 -0.000000095 0.000001926 -0.000002254 36 1 -0.000000020 0.000001431 -0.000002692 37 1 0.000000141 0.000000675 -0.000003799 38 1 -0.000000268 0.000001397 0.000001685 39 1 -0.000000346 0.000002665 0.000000611 40 1 0.000000224 -0.000001477 -0.000000754 41 1 -0.000000404 0.000003196 0.000000513 42 1 0.000000144 -0.000002920 0.000003197 43 1 0.000000512 -0.000003463 -0.000001853 44 1 -0.000000447 0.000001007 0.000005637 45 1 0.000000370 -0.000002331 -0.000001486 46 1 -0.000000177 0.000001872 -0.000000613 47 1 0.000000205 -0.000001059 -0.000000992 48 1 -0.000000358 0.000003176 -0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001525 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 0.000000025 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= 1.46D-11 DEPred=-2.75D-12 R=-5.28D+00 Trust test=-5.28D+00 RLast= 1.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.50752121D-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: 0.83968 0.16032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.135658D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701398 2.561193 2 9 0 -3.564266 -1.136286 1.728150 3 9 0 -6.998730 -1.092919 -1.443923 4 8 0 -0.864810 0.296743 -1.249740 5 7 0 -2.135879 2.031927 0.742669 6 7 0 1.551019 -1.019914 0.226960 7 7 0 -1.833848 2.740137 -0.365715 8 7 0 -3.515670 3.729797 0.759741 9 7 0 8.659658 0.910965 -1.678100 10 6 0 -1.554960 -0.206883 -0.135092 11 6 0 -0.884067 -1.560078 0.255047 12 6 0 -1.434249 0.798757 1.032647 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801545 -2.504397 -0.945374 15 6 0 0.479741 -1.381708 0.865178 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507832 -0.232059 -1.769785 18 6 0 2.650980 -0.965559 1.052782 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838924 -0.442358 -2.115216 21 6 0 -3.140125 2.632434 1.397420 22 6 0 2.402169 -1.304295 2.359823 23 6 0 -5.712416 -0.884550 -1.134634 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691162 3.746058 -0.312343 26 6 0 5.110768 -0.517925 1.271245 27 6 0 4.033802 -0.223775 -0.869037 28 6 0 6.322879 -0.138956 0.720181 29 6 0 5.241054 0.156712 -1.431922 30 6 0 6.395022 0.201323 -0.638392 31 6 0 7.643416 0.592543 -1.211576 32 1 0 -1.525324 -2.012131 1.017946 33 1 0 -0.377100 1.029833 1.187008 34 1 0 -1.850460 0.392202 1.954312 35 1 0 -0.146619 -2.086730 -1.711478 36 1 0 -1.792534 -2.664968 -1.377569 37 1 0 -0.401299 -3.472343 -0.632990 38 1 0 -1.066613 1.250601 -1.305560 39 1 0 -2.801700 0.105725 -2.519913 40 1 0 -5.984014 -1.469525 0.929100 41 1 0 -5.197464 -0.269607 -3.123643 42 1 0 -3.552803 2.246312 2.319164 43 1 0 3.084786 -1.344069 3.196597 44 1 0 -2.712564 4.514147 -1.073363 45 1 0 5.075969 -0.779079 2.323664 46 1 0 3.135643 -0.260138 -1.475012 47 1 0 7.215959 -0.105129 1.334871 48 1 0 5.296507 0.420151 -2.482828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596240 4.267138 6.292363 0.000000 5 N 5.057340 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122572 4.813824 7 N 5.913844 4.733421 6.521568 2.773213 1.349556 8 N 7.137536 4.961748 6.344008 4.780265 2.187893 9 N 9.346055 12.853719 15.787827 9.553860 11.120265 10 C 3.849581 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655260 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388142 5.656422 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939230 3.806905 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124980 5.859987 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128191 5.189111 6.620356 25 C 7.055347 5.363134 6.576573 4.013982 2.087973 26 C 4.698443 8.709038 12.423473 6.536557 7.700327 27 C 4.972832 8.081380 11.081636 4.940878 6.763930 28 C 6.072932 9.988309 13.529917 7.465473 8.732916 29 C 6.289789 9.444129 12.303415 6.110186 7.916086 30 C 6.761423 10.323620 13.480227 7.286152 8.833726 31 C 8.185746 11.715075 14.740665 8.513452 10.075987 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258801 3.891393 7.434639 2.590950 2.072422 34 H 3.393691 2.307500 6.344940 3.353590 2.058698 35 H 4.382837 4.941123 6.928973 2.531787 5.190697 36 H 4.786439 3.888624 5.438770 3.106243 5.164700 37 H 3.829621 4.586557 7.060125 3.847236 5.932807 38 H 5.193116 4.597706 6.379752 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846819 40 H 6.933465 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442310 42 H 5.844872 3.433860 6.098007 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169399 6.683895 44 H 7.989788 6.364060 7.067370 4.607798 3.129209 45 H 4.428955 8.668097 12.652729 7.015658 7.900130 46 H 4.904739 7.477745 10.168578 4.045304 6.161219 47 H 6.771441 10.836569 14.517397 8.493559 9.611170 48 H 7.113938 9.933184 12.431474 6.284709 8.260873 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965267 2.252688 0.000000 9 N 7.608567 10.732282 12.732929 0.000000 10 C 3.230976 2.969157 4.488046 10.390807 0.000000 11 C 2.494435 4.447390 5.929826 10.046183 1.559950 12 C 3.587272 2.425707 3.605244 10.452162 1.545800 13 C 4.669461 3.409326 4.386217 11.829854 1.533406 14 C 3.018711 5.376504 7.009927 10.085432 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519583 4.296009 4.660025 12.929088 2.574573 17 C 5.495423 3.688846 4.700518 12.221404 2.546873 18 C 1.376535 5.988154 7.756275 6.861725 4.435827 19 C 6.849033 5.215011 5.202814 14.224119 3.864199 20 C 6.830134 4.713758 5.236722 13.573292 3.841973 21 C 6.059410 2.196954 1.323584 12.314916 3.594866 22 C 2.313965 6.459863 7.932412 7.769708 4.804975 23 C 7.391194 5.364037 5.450372 14.493989 4.329291 24 C 2.453224 6.715035 8.616109 5.392294 5.549637 25 C 6.403236 1.322767 1.352569 11.778971 4.116809 26 C 3.743573 7.843615 9.629133 4.830630 6.819564 27 C 2.828296 6.592982 8.676299 4.831227 5.636774 28 C 4.877500 8.717828 10.571937 3.509220 7.924421 29 C 4.213395 7.606912 9.708271 3.509466 6.928187 30 C 5.069972 8.615928 10.612573 2.590977 7.976349 31 C 6.464264 9.754290 11.758131 1.162663 9.295592 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973348 2.730971 4.162088 9.480821 2.159808 34 H 4.067908 3.300848 3.916562 11.132210 2.193589 35 H 2.788837 5.287387 7.161663 9.302570 2.828823 36 H 4.057100 5.499156 6.959189 11.051060 2.764484 37 H 3.250457 6.381108 7.969305 10.119613 3.498866 38 H 3.788911 1.921113 4.050897 9.739327 1.932030 39 H 5.268637 3.537998 4.939613 11.520407 2.709143 40 H 7.581021 6.051585 5.757982 15.063245 4.726869 41 H 7.571758 5.289484 5.822743 13.982245 4.712028 42 H 6.410502 3.226026 2.152651 12.919190 4.004112 43 H 3.358015 7.318727 8.674584 7.741256 5.824138 44 H 7.105969 2.102384 2.149524 11.944708 4.950608 45 H 4.108460 8.207509 9.828126 5.631447 7.095217 46 H 2.446426 5.909994 8.071782 5.650440 4.878522 47 H 5.844301 9.637766 11.410753 3.492092 8.893828 48 H 4.842047 7.791435 9.956027 3.492745 7.269638 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579230 7.045049 5.325978 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680406 8.326427 6.619284 4.728364 27 C 5.218688 5.878907 7.078308 5.346741 4.120639 28 C 7.360435 7.819845 9.434187 7.689395 5.975594 29 C 6.581059 7.144648 8.348163 6.620516 5.505771 30 C 7.542274 8.027875 9.448887 7.694526 6.305336 31 C 8.916430 9.353238 10.749407 8.998848 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615871 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821966 8.582134 6.943234 4.859594 46 H 4.565196 5.319166 6.248883 4.562747 3.713250 47 H 8.300200 8.702554 10.410475 8.673891 6.872183 48 H 7.043916 7.602959 8.608994 6.935631 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286224 6.826509 4.501792 4.967783 22 C 6.654404 7.289133 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797221 1.469654 9.267081 9.165123 25 C 4.877421 4.314684 7.252681 5.542759 5.040443 26 C 9.117277 9.143842 2.509713 10.483648 10.510480 27 C 8.133873 7.595239 2.481094 9.430998 8.962478 28 C 10.316541 10.141571 3.778457 11.674538 11.520303 29 C 9.454919 8.764034 3.760549 10.735073 10.120856 30 C 10.473373 9.976692 4.270777 11.794209 11.348871 31 C 11.819968 11.195619 5.699072 13.126101 12.557723 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487368 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787404 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988456 36 H 3.346990 3.002520 5.342229 4.128558 3.842475 37 H 4.527347 4.630582 4.294438 5.488990 5.574075 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781615 7.099771 4.361678 5.342918 43 H 7.572970 8.328513 2.219775 8.915373 9.581942 44 H 5.763277 4.862502 7.957089 6.323616 5.493069 45 H 9.229256 9.525607 2.744174 10.600416 10.868401 46 H 7.384639 6.650070 2.668756 8.634100 8.002298 47 H 11.240558 11.164887 4.653918 12.608467 12.543406 48 H 9.804356 8.857211 4.628125 11.028200 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829457 2.537077 9.800741 0.000000 25 C 2.089262 7.654316 5.589872 7.957166 0.000000 26 C 8.832775 3.023225 11.093420 1.402930 9.031024 27 C 8.047359 3.775618 9.772202 1.402359 7.829088 28 C 9.883709 4.406632 12.200187 2.424391 9.869770 29 C 9.185779 4.956929 11.006866 2.425270 8.778206 30 C 10.048575 5.215271 12.166159 2.801318 9.758595 31 C 11.280637 6.619936 13.437484 4.229631 10.842360 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814182 6.125396 4.662879 3.870505 34 H 2.644239 4.596455 5.107484 6.057195 4.134350 35 H 6.395063 4.866623 5.723293 4.890090 6.515650 36 H 6.130174 5.780576 4.312120 6.390239 6.560754 37 H 6.992284 4.638620 5.929273 5.349260 7.579683 38 H 3.676278 5.656410 5.115816 5.627089 3.138940 39 H 4.673787 7.271880 3.372226 7.419978 4.258827 40 H 5.013292 8.508956 2.162165 9.982549 6.291769 41 H 5.752782 9.428330 2.144642 9.837120 5.505500 42 H 1.081205 6.933264 5.137601 8.217387 3.149046 43 H 7.602574 1.080620 9.816389 2.947119 8.460711 44 H 3.135031 8.473578 6.176472 8.521359 1.081467 45 H 8.944302 2.725136 11.329616 2.165027 9.367695 46 H 7.483522 4.041560 8.876592 2.146432 7.166105 47 H 10.711986 5.065679 13.185175 3.407462 10.756208 48 H 9.546061 5.899337 11.167643 3.408630 8.920511 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702574 5.025426 6.817163 6.259775 7.062588 34 H 7.053624 6.555552 8.283035 7.862036 8.645607 35 H 6.244830 4.653626 7.180613 5.842791 7.012829 36 H 7.699454 6.337525 8.754497 7.578667 8.706209 37 H 6.537398 5.502639 7.626081 6.756070 7.725660 38 H 6.922979 5.327154 7.787110 6.403063 7.564528 39 H 8.795963 7.039748 9.685867 8.116170 9.387702 40 H 11.140772 10.253869 12.380375 11.585388 12.589253 41 H 11.208762 9.502716 12.145384 10.583304 11.865242 42 H 9.154048 8.592003 10.284713 9.786163 10.577728 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592885 8.246399 10.320241 9.076113 10.086514 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382905 3.255849 0.000000 34 H 10.009828 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262313 4.741961 0.000000 36 H 9.983791 2.497216 4.715089 4.522287 1.776201 37 H 9.031915 2.474114 4.856189 4.871233 1.774238 38 H 8.735358 4.031689 2.595585 3.460929 3.485532 39 H 10.537988 4.316352 4.524812 4.583188 3.536931 40 H 13.947813 4.492464 6.144168 4.647941 6.436519 41 H 13.011053 5.802910 6.595920 6.117684 5.550421 42 H 11.855648 4.892665 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653871 5.377227 5.923067 44 H 11.074493 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841227 5.856630 7.034468 6.728131 46 H 4.595268 5.568567 4.592356 6.086627 3.763721 47 H 2.674669 8.952494 7.678838 9.101154 8.210637 48 H 2.674656 8.044178 6.784484 8.412380 6.042107 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407471 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344429 4.653011 43 H 6.815865 5.598935 6.651004 8.332533 9.348819 44 H 7.244218 8.325857 3.662486 4.640543 7.107501 45 H 8.026957 6.782031 7.417694 9.289822 11.168919 46 H 5.484490 4.851517 4.468780 6.039678 9.508444 47 H 9.750029 8.557642 8.798346 10.735796 13.276503 48 H 7.809870 7.144116 6.524178 8.104394 11.935757 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473565 7.597257 0.000000 44 H 5.767381 4.166331 9.282269 0.000000 45 H 11.639422 9.143780 2.246338 10.010957 0.000000 46 H 8.494630 8.087853 4.795980 7.560201 4.296988 47 H 13.190848 11.066361 4.697615 11.212175 2.451832 48 H 10.536120 10.232510 6.345081 9.104538 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971208675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3377 436. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1621 754. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000447 -0.000002892 -0.000001908 2 9 0.000000317 -0.000002237 -0.000000686 3 9 -0.000000092 0.000001163 -0.000000181 4 8 -0.000000199 0.000001337 0.000000569 5 7 0.000000079 -0.000001063 0.000002618 6 7 0.000000123 -0.000000185 -0.000001249 7 7 -0.000000251 0.000000320 0.000003478 8 7 -0.000000110 -0.000001091 0.000004735 9 7 -0.000000292 0.000002464 -0.000000028 10 6 0.000000036 0.000000056 0.000000053 11 6 0.000000155 -0.000000392 -0.000001546 12 6 0.000000078 -0.000001292 0.000001213 13 6 0.000000020 0.000000334 0.000000021 14 6 0.000000034 0.000001004 -0.000002640 15 6 0.000000204 -0.000000967 -0.000001549 16 6 0.000000069 -0.000000830 -0.000000335 17 6 -0.000000299 0.000001773 0.000000230 18 6 0.000000210 -0.000001045 -0.000001373 19 6 0.000000068 -0.000000564 -0.000000486 20 6 -0.000000271 0.000002061 0.000000298 21 6 -0.000000090 -0.000001757 0.000003582 22 6 0.000000420 -0.000002533 -0.000001742 23 6 -0.000000089 0.000000903 -0.000000160 24 6 0.000000116 -0.000000319 -0.000001033 25 6 -0.000000326 0.000000115 0.000004839 26 6 0.000000159 -0.000001131 -0.000001217 27 6 -0.000000138 0.000001221 -0.000000627 28 6 0.000000074 -0.000000455 -0.000000802 29 6 -0.000000288 0.000001963 -0.000000503 30 6 -0.000000111 0.000001115 -0.000000489 31 6 -0.000000113 0.000001904 -0.000000302 32 1 0.000000254 -0.000001284 -0.000001977 33 1 0.000000095 -0.000001401 0.000001334 34 1 0.000000221 -0.000002386 0.000000827 35 1 -0.000000095 0.000001925 -0.000002257 36 1 -0.000000022 0.000001432 -0.000002692 37 1 0.000000140 0.000000677 -0.000003797 38 1 -0.000000272 0.000001401 0.000001688 39 1 -0.000000342 0.000002675 0.000000617 40 1 0.000000226 -0.000001482 -0.000000754 41 1 -0.000000399 0.000003198 0.000000518 42 1 0.000000148 -0.000002934 0.000003190 43 1 0.000000508 -0.000003462 -0.000001849 44 1 -0.000000441 0.000001008 0.000005636 45 1 0.000000367 -0.000002327 -0.000001491 46 1 -0.000000174 0.000001876 -0.000000626 47 1 0.000000199 -0.000001061 -0.000001003 48 1 -0.000000353 0.000003166 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000125 RMS 0.000000021 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= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-4.55344403D-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= 4.96231674D-04 Skip linear search -- no minimum in search direction. 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 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 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0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 -0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11891 0.00000 0.00000 -0.00001 -0.00001 -3.11892 D90 0.02293 0.00000 0.00000 -0.00001 -0.00001 0.02292 D91 0.02153 0.00000 0.00000 -0.00001 -0.00001 0.02152 D92 -3.11981 -0.00000 0.00000 -0.00001 -0.00001 -3.11982 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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=-1.805081D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701371 2.561198 2 9 0 -3.564270 -1.136302 1.728143 3 9 0 -6.998722 -1.092930 -1.443943 4 8 0 -0.864809 0.296759 -1.249728 5 7 0 -2.135895 2.031928 0.742683 6 7 0 1.551023 -1.019909 0.226959 7 7 0 -1.833858 2.740146 -0.365695 8 7 0 -3.515695 3.729790 0.759754 9 7 0 8.659671 0.910922 -1.678117 10 6 0 -1.554962 -0.206876 -0.135086 11 6 0 -0.884063 -1.560070 0.255049 12 6 0 -1.434260 0.798759 1.032659 13 6 0 -3.029954 -0.450571 -0.476177 14 6 0 -0.801539 -2.504385 -0.945375 15 6 0 0.479744 -1.381697 0.865180 16 6 0 -3.962326 -0.899074 0.459795 17 6 0 -3.507827 -0.232049 -1.769786 18 6 0 2.650983 -0.965549 1.052781 19 6 0 -5.296978 -1.122476 0.166607 20 6 0 -4.838918 -0.442353 -2.115223 21 6 0 -3.140149 2.632425 1.397429 22 6 0 2.402171 -1.304271 2.359826 23 6 0 -5.712410 -0.884557 -1.134648 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691178 3.746061 -0.312323 26 6 0 5.110770 -0.517908 1.271245 27 6 0 4.033811 -0.223799 -0.869046 28 6 0 6.322883 -0.138950 0.720178 29 6 0 5.241065 0.156677 -1.431935 30 6 0 6.395030 0.201302 -0.638402 31 6 0 7.643427 0.592510 -1.211589 32 1 0 -1.525320 -2.012127 1.017947 33 1 0 -0.377113 1.029840 1.187026 34 1 0 -1.850474 0.392198 1.954320 35 1 0 -0.146616 -2.086714 -1.711478 36 1 0 -1.792528 -2.664959 -1.377569 37 1 0 -0.401289 -3.472330 -0.632994 38 1 0 -1.066615 1.250616 -1.305544 39 1 0 -2.801695 0.105744 -2.519909 40 1 0 -5.984013 -1.469549 0.929081 41 1 0 -5.197455 -0.269596 -3.123650 42 1 0 -3.552832 2.246295 2.319168 43 1 0 3.084787 -1.344039 3.196601 44 1 0 -2.712578 4.514154 -1.073339 45 1 0 5.075967 -0.779041 2.323669 46 1 0 3.135654 -0.260174 -1.475024 47 1 0 7.215961 -0.105112 1.334870 48 1 0 5.296522 0.420095 -2.482846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596230 4.267137 6.292364 0.000000 5 N 5.057326 3.612349 6.180062 2.931923 0.000000 6 N 2.560017 5.332290 8.711795 3.122573 4.813838 7 N 5.913828 4.733426 6.521572 2.773213 1.349556 8 N 7.137524 4.961752 6.344004 4.780263 2.187893 9 N 9.346056 12.853733 15.787828 9.553870 11.120304 10 C 3.849574 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087570 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080689 6.375410 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465062 17 C 6.249064 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656432 19 C 6.530144 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647152 21 C 5.939219 3.806909 6.069617 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124971 5.859984 23 C 7.489818 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635059 11.128192 5.189112 6.620374 25 C 7.055331 5.363139 6.576574 4.013981 2.087973 26 C 4.698443 8.709046 12.423473 6.536553 7.700337 27 C 4.972832 8.081391 11.081637 4.940889 6.763967 28 C 6.072931 9.988318 13.529917 7.465473 8.732934 29 C 6.289789 9.444141 12.303416 6.110198 7.916127 30 C 6.761423 10.323632 13.480227 7.286158 8.833757 31 C 8.185746 11.715088 14.740666 8.513460 10.076023 32 H 2.767336 2.329971 6.071569 3.302965 4.099140 33 H 3.258783 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307502 6.344939 3.353590 2.058699 35 H 4.382842 4.941116 6.928964 2.531789 5.190698 36 H 4.786444 3.888612 5.438762 3.106249 5.164699 37 H 3.829632 4.586550 7.060121 3.847238 5.932807 38 H 5.193102 4.597707 6.379754 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324086 3.846815 40 H 6.933469 2.569963 2.608202 5.837234 5.206064 41 H 8.351480 5.192145 2.596894 4.754383 5.442306 42 H 5.844864 3.433861 6.097998 4.874748 2.130485 43 H 2.445343 6.812450 11.102921 6.169389 6.683890 44 H 7.989771 6.364066 7.067374 4.607797 3.129209 45 H 4.428954 8.668101 12.652729 7.015649 7.900127 46 H 4.904740 7.477757 10.168580 4.045323 6.161265 47 H 6.771441 10.836577 14.517397 8.493556 9.611183 48 H 7.113938 9.933198 12.431476 6.284727 8.260924 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965281 2.252688 0.000000 9 N 7.608567 10.732318 12.732979 0.000000 10 C 3.230981 2.969158 4.488045 10.390819 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587286 2.425707 3.605244 10.452192 1.545800 13 C 4.669464 3.409329 4.386215 11.829862 1.533406 14 C 3.018705 5.376506 7.009925 10.085421 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519586 4.296013 4.660025 12.929097 2.574573 17 C 5.495423 3.688846 4.700511 12.221407 2.546873 18 C 1.376535 5.988159 7.756287 6.861725 4.435829 19 C 6.849035 5.215016 5.202814 14.224126 3.864199 20 C 6.830133 4.713759 5.236715 13.573293 3.841973 21 C 6.059425 2.196954 1.323584 12.314962 3.594864 22 C 2.313965 6.459854 7.932410 7.769708 4.804972 23 C 7.391194 5.364040 5.450368 14.493992 4.329291 24 C 2.453225 6.715049 8.616131 5.392294 5.549642 25 C 6.403247 1.322767 1.352568 11.779014 4.116809 26 C 3.743573 7.843618 9.629146 4.830630 6.819566 27 C 2.828296 6.593017 8.676341 4.831228 5.636787 28 C 4.877500 8.717840 10.571960 3.509220 7.924426 29 C 4.213395 7.606952 9.708320 3.509466 6.928201 30 C 5.069972 8.615956 10.612612 2.590977 7.976359 31 C 6.464264 9.754323 11.758177 1.162663 9.295603 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973366 2.730969 4.162089 9.480857 2.159808 34 H 4.067924 3.300848 3.916563 11.132242 2.193589 35 H 2.788833 5.287390 7.161661 9.302559 2.828823 36 H 4.057096 5.499160 6.959186 11.051050 2.764485 37 H 3.250447 6.381109 7.969303 10.119593 3.498866 38 H 3.788915 1.921113 4.050895 9.739345 1.932030 39 H 5.268637 3.537996 4.939604 11.520409 2.709143 40 H 7.581023 6.051591 5.757984 15.063253 4.726869 41 H 7.571757 5.289484 5.822734 13.982243 4.712028 42 H 6.410519 3.226026 2.152651 12.919238 4.004109 43 H 3.358015 7.318715 8.674579 7.741256 5.824134 44 H 7.105978 2.102384 2.149524 11.944752 4.950608 45 H 4.108460 8.207499 9.828125 5.631447 7.095214 46 H 2.446426 5.910041 8.071833 5.650440 4.878540 47 H 5.844301 9.637772 11.410770 3.492092 8.893830 48 H 4.842047 7.791488 9.956088 3.492745 7.269656 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570397 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449989 5.905587 4.275576 2.218705 19 C 4.435440 4.400202 2.450311 4.832717 5.824579 20 C 4.744297 4.800126 2.441083 4.681981 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431398 22 C 3.910863 4.571904 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938461 5.579247 7.045052 5.325972 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680416 8.326428 6.619282 4.728364 27 C 5.218688 5.878938 7.078316 5.346729 4.120639 28 C 7.360435 7.819860 9.434190 7.689391 5.975594 29 C 6.581059 7.144681 8.348172 6.620503 5.505771 30 C 7.542274 8.027901 9.448893 7.694517 6.305336 31 C 8.916430 9.353267 10.749415 8.998838 7.715492 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149460 2.579398 34 H 2.762756 1.089947 2.829972 4.230684 3.124555 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692071 1.092994 3.440916 37 H 2.162968 4.699322 4.008179 1.093023 2.718730 38 H 3.220052 2.409674 2.727011 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145094 5.084899 3.426300 5.607362 6.464670 41 H 5.629056 5.707707 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919239 6.387160 5.615876 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979243 45 H 6.356977 6.821966 8.582132 6.943237 4.859594 46 H 4.565196 5.319204 6.248894 4.562730 3.713251 47 H 8.300200 8.702566 10.410476 8.673889 6.872184 48 H 7.043917 7.602999 8.609006 6.935615 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640174 6.814386 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286217 6.826522 4.501790 4.967776 22 C 6.654406 7.289131 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797221 1.469653 9.267085 9.165122 25 C 4.877424 4.314681 7.252687 5.542763 5.040441 26 C 9.117281 9.143840 2.509713 10.483652 10.510478 27 C 8.133882 7.595243 2.481094 9.431004 8.962480 28 C 10.316546 10.141571 3.778457 11.674542 11.520301 29 C 9.454928 8.764039 3.760549 10.735079 10.120858 30 C 10.473381 9.976694 4.270777 11.794214 11.348871 31 C 11.819977 11.195622 5.699072 13.126107 12.557724 32 H 2.736681 3.856225 4.305583 3.967577 4.822953 33 H 4.135617 4.487368 3.628907 5.466149 5.742812 34 H 2.891524 4.123769 4.787417 4.167559 5.117465 35 H 4.548028 3.839391 4.089584 5.566254 4.988449 36 H 3.346981 3.002522 5.342227 4.128547 3.842474 37 H 4.527341 4.630583 4.294432 5.488984 5.574075 38 H 4.015312 2.893672 4.928856 5.069001 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781606 7.099788 4.361672 5.342907 43 H 7.572972 8.328510 2.219775 8.915377 9.581941 44 H 5.763281 4.862500 7.957093 6.323622 5.493069 45 H 9.229257 9.525603 2.744174 10.600418 10.868397 46 H 7.384649 6.650077 2.668756 8.634107 8.002302 47 H 11.240563 11.164885 4.653918 12.608471 12.543404 48 H 9.804367 8.857218 4.628125 11.028208 10.178708 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039554 8.844995 0.000000 24 C 7.829481 2.537077 9.800742 0.000000 25 C 2.089262 7.654309 5.589874 7.957182 0.000000 26 C 8.832790 3.023224 11.093421 1.402930 9.031031 27 C 8.047399 3.775618 9.772205 1.402359 7.829126 28 C 9.883732 4.406632 12.200188 2.424391 9.869786 29 C 9.185825 4.956929 11.006870 2.425270 8.778251 30 C 10.048612 5.215271 12.166161 2.801318 9.758629 31 C 11.280680 6.619936 13.437487 4.229632 10.842400 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662900 3.870504 34 H 2.644240 4.596459 5.107482 6.057215 4.134350 35 H 6.395062 4.866626 5.723284 4.890085 6.515650 36 H 6.130169 5.780578 4.312113 6.390234 6.560755 37 H 6.992282 4.638624 5.929270 5.349249 7.579683 38 H 3.676276 5.656400 5.115817 5.627093 3.138939 39 H 4.673779 7.271875 3.372226 7.419976 4.258821 40 H 5.013292 8.508961 2.162165 9.982554 6.291775 41 H 5.752773 9.428328 2.144642 9.837117 5.505496 42 H 1.081205 6.933269 5.137592 8.217413 3.149046 43 H 7.602573 1.080620 9.816390 2.947119 8.460700 44 H 3.135031 8.473568 6.176475 8.521373 1.081467 45 H 8.944305 2.725135 11.329615 2.165027 9.367687 46 H 7.483570 4.041561 8.876596 2.146432 7.166154 47 H 10.712005 5.065679 13.185176 3.407463 10.756217 48 H 9.546117 5.899337 11.167647 3.408631 8.920570 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702585 5.025465 6.817182 6.259816 7.062619 34 H 7.053638 6.555583 8.283055 7.862069 8.645634 35 H 6.244829 4.653613 7.180609 5.842778 7.012820 36 H 7.699452 6.337514 8.754493 7.578655 8.706201 37 H 6.537394 5.502616 7.626072 6.756046 7.725643 38 H 6.922977 5.327174 7.787113 6.403086 7.564542 39 H 8.795959 7.039751 9.685864 8.116174 9.387703 40 H 11.140777 10.253875 12.380380 11.585395 12.589260 41 H 11.208758 9.502716 12.145380 10.583303 11.865240 42 H 9.154068 8.592044 10.284741 9.786210 10.577768 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592888 8.246436 10.320254 9.076158 10.086546 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382940 3.255845 0.000000 34 H 10.009859 2.600634 1.779359 0.000000 35 H 8.253054 3.058782 4.262318 4.741963 0.000000 36 H 9.983782 2.497216 4.715091 4.522284 1.776201 37 H 9.031896 2.474115 4.856190 4.871233 1.774238 38 H 8.735374 4.031689 2.595585 3.460929 3.485535 39 H 10.537990 4.316357 4.524811 4.583186 3.536931 40 H 13.947820 4.492464 6.144168 4.647941 6.436509 41 H 13.011051 5.802915 6.595919 6.117682 5.550416 42 H 11.855693 4.892661 3.584229 2.543385 6.828131 43 H 6.630502 5.142563 4.653864 5.377229 5.923071 44 H 11.074532 6.955243 4.764881 5.186565 7.110756 45 H 4.579416 6.841228 5.856628 7.034473 6.728134 46 H 4.595268 5.568566 4.592405 6.086663 3.763702 47 H 2.674670 8.952494 7.678851 9.101170 8.210635 48 H 2.674656 8.044177 6.784533 8.412418 6.042090 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816763 0.000000 39 H 3.162303 4.703723 2.407471 0.000000 40 H 4.931347 6.133353 6.047615 4.950174 0.000000 41 H 4.514432 6.282045 4.762394 2.499009 4.299208 42 H 6.394134 7.165902 4.506793 5.344420 4.653007 43 H 6.815868 5.598941 6.650991 8.332528 9.348825 44 H 7.244220 8.325857 3.662485 4.640538 7.107508 45 H 8.026959 6.782034 7.417682 9.289815 11.168923 46 H 5.484475 4.851487 4.468812 6.039685 9.508451 47 H 9.750027 8.557637 8.798344 10.735792 13.276508 48 H 7.809855 7.144087 6.524210 8.104401 11.935764 41 42 43 44 45 41 H 0.000000 42 H 6.217617 0.000000 43 H 10.473563 7.597261 0.000000 44 H 5.767379 4.166331 9.282255 0.000000 45 H 11.639417 9.143787 2.246337 10.010945 0.000000 46 H 8.494631 8.087900 4.795981 7.560250 4.296988 47 H 13.190844 11.066384 4.697615 11.212181 2.451832 48 H 10.536121 10.232566 6.345081 9.104599 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966856827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3298. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002887 -0.000002016 2 9 0.000000265 -0.000002212 -0.000000752 3 9 -0.000000215 0.000001154 -0.000000209 4 8 -0.000000215 0.000001338 0.000000568 5 7 -0.000000172 -0.000000891 0.000002830 6 7 0.000000001 -0.000000168 -0.000001271 7 7 -0.000000270 0.000000157 0.000003566 8 7 -0.000000162 -0.000001118 0.000004947 9 7 -0.000000337 0.000002464 -0.000000003 10 6 -0.000000061 -0.000000050 0.000000146 11 6 0.000000107 -0.000000321 -0.000001557 12 6 0.000000073 -0.000001248 0.000001215 13 6 -0.000000167 0.000000307 -0.000000083 14 6 0.000000037 0.000001002 -0.000002648 15 6 0.000000218 -0.000000991 -0.000001525 16 6 0.000000231 -0.000000769 -0.000000448 17 6 -0.000000080 0.000001747 0.000000519 18 6 0.000000173 -0.000001045 -0.000001327 19 6 0.000000140 -0.000000560 -0.000000391 20 6 -0.000000248 0.000002082 0.000000200 21 6 0.000000187 -0.000002013 0.000003485 22 6 0.000000406 -0.000002600 -0.000001626 23 6 -0.000000098 0.000000890 -0.000000091 24 6 0.000000097 -0.000000314 -0.000001127 25 6 -0.000000281 0.000000232 0.000004611 26 6 0.000000268 -0.000001129 -0.000001156 27 6 -0.000000054 0.000001270 -0.000000795 28 6 0.000000124 -0.000000382 -0.000001069 29 6 -0.000000092 0.000001965 -0.000000294 30 6 -0.000000121 0.000001147 -0.000000566 31 6 -0.000000274 0.000001843 -0.000000224 32 1 0.000000304 -0.000001292 -0.000001991 33 1 0.000000076 -0.000001399 0.000001339 34 1 0.000000262 -0.000002352 0.000000756 35 1 -0.000000102 0.000001919 -0.000002246 36 1 0.000000003 0.000001433 -0.000002686 37 1 0.000000147 0.000000666 -0.000003806 38 1 -0.000000242 0.000001402 0.000001647 39 1 -0.000000358 0.000002649 0.000000598 40 1 0.000000207 -0.000001474 -0.000000759 41 1 -0.000000428 0.000003195 0.000000478 42 1 0.000000177 -0.000002845 0.000003098 43 1 0.000000551 -0.000003462 -0.000001833 44 1 -0.000000463 0.000001057 0.000005600 45 1 0.000000351 -0.000002368 -0.000001421 46 1 -0.000000207 0.000001874 -0.000000595 47 1 0.000000173 -0.000001077 -0.000000989 48 1 -0.000000381 0.000003172 -0.000000098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005600 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000043 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= 2.96D-11 DEPred=-1.81D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.19571635D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.08957 0.91043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 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1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 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0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 0.00000 0.00000 -0.00191 D89 -3.11892 0.00000 0.00001 0.00001 0.00001 -3.11890 D90 0.02292 0.00000 0.00001 0.00001 0.00001 0.02294 D91 0.02152 0.00000 0.00001 0.00001 0.00001 0.02154 D92 -3.11982 0.00000 0.00001 0.00001 0.00002 -3.11981 D93 -3.14148 0.00000 0.00000 -0.00000 0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 -0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 -0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-7.254061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701378 2.561199 2 9 0 -3.564269 -1.136295 1.728146 3 9 0 -6.998724 -1.092928 -1.443937 4 8 0 -0.864809 0.296751 -1.249732 5 7 0 -2.135889 2.031928 0.742676 6 7 0 1.551021 -1.019911 0.226961 7 7 0 -1.833854 2.740142 -0.365705 8 7 0 -3.515686 3.729793 0.759744 9 7 0 8.659665 0.910939 -1.678112 10 6 0 -1.554961 -0.206879 -0.135087 11 6 0 -0.884065 -1.560073 0.255051 12 6 0 -1.434256 0.798759 1.032654 13 6 0 -3.029954 -0.450572 -0.476176 14 6 0 -0.801541 -2.504391 -0.945371 15 6 0 0.479743 -1.381700 0.865182 16 6 0 -3.962326 -0.899071 0.459798 17 6 0 -3.507828 -0.232055 -1.769786 18 6 0 2.650982 -0.965552 1.052782 19 6 0 -5.296979 -1.122471 0.166612 20 6 0 -4.838919 -0.442357 -2.115221 21 6 0 -3.140141 2.632429 1.397422 22 6 0 2.402170 -1.304278 2.359826 23 6 0 -5.712412 -0.884556 -1.134643 24 6 0 3.947836 -0.566669 0.488033 25 6 0 -2.691172 3.746060 -0.312334 26 6 0 5.110772 -0.517926 1.271242 27 6 0 4.033805 -0.223778 -0.869040 28 6 0 6.322884 -0.138963 0.720176 29 6 0 5.241058 0.156702 -1.431928 30 6 0 6.395026 0.201311 -0.638398 31 6 0 7.643422 0.592524 -1.211585 32 1 0 -1.525321 -2.012128 1.017949 33 1 0 -0.377109 1.029838 1.187019 34 1 0 -1.850470 0.392202 1.954317 35 1 0 -0.146617 -2.086722 -1.711475 36 1 0 -1.792530 -2.664965 -1.377565 37 1 0 -0.401292 -3.472335 -0.632988 38 1 0 -1.066614 1.250609 -1.305550 39 1 0 -2.801696 0.105735 -2.519910 40 1 0 -5.984014 -1.469540 0.929088 41 1 0 -5.197457 -0.269603 -3.123649 42 1 0 -3.552823 2.246303 2.319163 43 1 0 3.084787 -1.344047 3.196601 44 1 0 -2.712572 4.514151 -1.073352 45 1 0 5.075973 -0.779076 2.323662 46 1 0 3.135645 -0.260141 -1.475014 47 1 0 7.215965 -0.105138 1.334865 48 1 0 5.296511 0.420137 -2.482834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057332 3.612348 6.180062 2.931923 0.000000 6 N 2.560017 5.332288 8.711795 3.122572 4.813833 7 N 5.913834 4.733425 6.521572 2.773213 1.349556 8 N 7.137529 4.961751 6.344005 4.780263 2.187893 9 N 9.346055 12.853728 15.787826 9.553865 11.120288 10 C 3.849577 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655253 2.960591 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222218 1.350345 3.589080 3.734581 3.465061 17 C 6.249065 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254168 9.968282 4.388139 5.656429 19 C 6.530144 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647153 21 C 5.939224 3.806907 6.069618 4.199994 1.340827 22 C 1.710502 6.002136 10.143475 5.124974 5.859985 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635056 11.128191 5.189111 6.620368 25 C 7.055337 5.363138 6.576574 4.013981 2.087973 26 C 4.698443 8.709046 12.423474 6.536557 7.700340 27 C 4.972832 8.081385 11.081634 4.940880 6.763946 28 C 6.072931 9.988316 13.529917 7.465474 8.732933 29 C 6.289789 9.444135 12.303413 6.110189 7.916105 30 C 6.761423 10.323628 13.480226 7.286154 8.833745 31 C 8.185746 11.715083 14.740664 8.513456 10.076009 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258790 3.891393 7.434638 2.590950 2.072422 34 H 3.393687 2.307501 6.344939 3.353590 2.058699 35 H 4.382840 4.941118 6.928966 2.531788 5.190697 36 H 4.786442 3.888616 5.438765 3.106247 5.164700 37 H 3.829628 4.586552 7.060122 3.847237 5.932807 38 H 5.193107 4.597707 6.379753 0.976568 2.439066 39 H 6.457736 4.491118 4.495504 2.324085 3.846816 40 H 6.933469 2.569963 2.608202 5.837234 5.206063 41 H 8.351480 5.192145 2.596894 4.754383 5.442308 42 H 5.844869 3.433861 6.098000 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169392 6.683892 44 H 7.989777 6.364064 7.067373 4.607797 3.129209 45 H 4.428955 8.668104 12.652731 7.015656 7.900140 46 H 4.904739 7.477749 10.168576 4.045307 6.161234 47 H 6.771441 10.836577 14.517398 8.493560 9.611187 48 H 7.113938 9.933190 12.431471 6.284714 8.260893 6 7 8 9 10 6 N 0.000000 7 N 5.093783 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608567 10.732303 12.732959 0.000000 10 C 3.230979 2.969158 4.488045 10.390814 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587281 2.425707 3.605244 10.452180 1.545800 13 C 4.669463 3.409328 4.386216 11.829858 1.533406 14 C 3.018707 5.376505 7.009925 10.085425 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519585 4.296012 4.660025 12.929093 2.574573 17 C 5.495423 3.688847 4.700513 12.221404 2.546873 18 C 1.376535 5.988157 7.756283 6.861725 4.435828 19 C 6.849034 5.215015 5.202814 14.224122 3.864199 20 C 6.830133 4.713759 5.236717 13.573291 3.841973 21 C 6.059420 2.196954 1.323584 12.314944 3.594865 22 C 2.313965 6.459857 7.932412 7.769708 4.804973 23 C 7.391194 5.364039 5.450369 14.493990 4.329291 24 C 2.453224 6.715043 8.616123 5.392294 5.549640 25 C 6.403242 1.322767 1.352568 11.778996 4.116809 26 C 3.743573 7.843623 9.629149 4.830630 6.819568 27 C 2.828296 6.592995 8.676317 4.831228 5.636779 28 C 4.877500 8.717841 10.571958 3.509220 7.924426 29 C 4.213395 7.606929 9.708294 3.509466 6.928193 30 C 5.069972 8.615944 10.612597 2.590977 7.976355 31 C 6.464264 9.754308 11.758158 1.162663 9.295598 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973360 2.730970 4.162089 9.480843 2.159808 34 H 4.067919 3.300848 3.916563 11.132230 2.193589 35 H 2.788834 5.287389 7.161661 9.302563 2.828823 36 H 4.057098 5.499159 6.959187 11.051054 2.764485 37 H 3.250450 6.381109 7.969304 10.119601 3.498866 38 H 3.788913 1.921113 4.050895 9.739336 1.932030 39 H 5.268636 3.537997 4.939607 11.520406 2.709143 40 H 7.581022 6.051590 5.757984 15.063249 4.726869 41 H 7.571757 5.289485 5.822737 13.982241 4.712028 42 H 6.410513 3.226026 2.152651 12.919220 4.004110 43 H 3.358015 7.318719 8.674581 7.741256 5.824136 44 H 7.105974 2.102384 2.149524 11.944732 4.950608 45 H 4.108460 8.207514 9.828140 5.631447 7.095219 46 H 2.446426 5.910007 8.071798 5.650440 4.878527 47 H 5.844301 9.637778 11.410775 3.492092 8.893832 48 H 4.842047 7.791454 9.956051 3.492745 7.269644 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449985 5.905586 4.275577 2.218705 19 C 4.435440 4.400203 2.450311 4.832719 5.824579 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609350 6.111027 5.431397 22 C 3.910863 4.571906 6.187059 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579241 7.045051 5.325974 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680417 8.326429 6.619279 4.728363 27 C 5.218688 5.878921 7.078310 5.346736 4.120639 28 C 7.360435 7.819859 9.434190 7.689390 5.975593 29 C 6.581059 7.144664 8.348166 6.620510 5.505771 30 C 7.542274 8.027891 9.448890 7.694520 6.305336 31 C 8.916430 9.353255 10.749411 8.998841 7.715492 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745978 39 H 3.761998 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919240 6.387161 5.615875 43 H 4.944812 5.449407 7.188717 5.797058 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821976 8.582136 6.943231 4.859594 46 H 4.565196 5.319179 6.248884 4.562742 3.713250 47 H 8.300200 8.702568 10.410478 8.673886 6.872183 48 H 7.043916 7.602976 8.608997 6.935625 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286219 6.826518 4.501791 4.967778 22 C 6.654406 7.289132 1.372955 8.007506 8.555836 23 C 2.367541 2.385236 8.645100 1.386525 1.385663 24 C 7.917194 7.797220 1.469653 9.267084 9.165122 25 C 4.877423 4.314683 7.252684 5.542762 5.040441 26 C 9.117282 9.143842 2.509713 10.483652 10.510480 27 C 8.133876 7.595238 2.481094 9.430999 8.962476 28 C 10.316545 10.141571 3.778457 11.674542 11.520302 29 C 9.454922 8.764033 3.760549 10.735075 10.120854 30 C 10.473377 9.976691 4.270777 11.794212 11.348870 31 C 11.819973 11.195620 5.699072 13.126104 12.557722 32 H 2.736681 3.856223 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628903 5.466149 5.742813 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548030 3.839392 4.089585 5.566257 4.988451 36 H 3.346984 3.002521 5.342227 4.128551 3.842474 37 H 4.527343 4.630582 4.294434 5.488987 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781608 7.099783 4.361673 5.342910 43 H 7.572972 8.328511 2.219775 8.915376 9.581942 44 H 5.763280 4.862501 7.957091 6.323620 5.493069 45 H 9.229260 9.525607 2.744174 10.600421 10.868401 46 H 7.384641 6.650069 2.668756 8.634101 8.002296 47 H 11.240564 11.164887 4.653918 12.608471 12.543406 48 H 9.804359 8.857210 4.628125 11.028202 10.178702 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039555 8.844995 0.000000 24 C 7.829473 2.537077 9.800741 0.000000 25 C 2.089262 7.654312 5.589873 7.957176 0.000000 26 C 8.832792 3.023225 11.093422 1.402929 9.031036 27 C 8.047377 3.775617 9.772201 1.402359 7.829102 28 C 9.883730 4.406632 12.200189 2.424391 9.869786 29 C 9.185801 4.956929 11.006866 2.425270 8.778225 30 C 10.048598 5.215271 12.166159 2.801318 9.758615 31 C 11.280664 6.619936 13.437484 4.229631 10.842383 32 H 4.931891 4.210330 4.841157 5.685562 6.023751 33 H 3.201080 3.814180 6.125396 4.662893 3.870504 34 H 2.644240 4.596459 5.107483 6.057209 4.134350 35 H 6.395062 4.866624 5.723287 4.890086 6.515650 36 H 6.130171 5.780577 4.312115 6.390235 6.560755 37 H 6.992282 4.638622 5.929271 5.349253 7.579683 38 H 3.676276 5.656403 5.115817 5.627091 3.138939 39 H 4.673781 7.271877 3.372226 7.419976 4.258823 40 H 5.013292 8.508960 2.162165 9.982552 6.291773 41 H 5.752775 9.428329 2.144642 9.837117 5.505497 42 H 1.081205 6.933269 5.137594 8.217405 3.149046 43 H 7.602574 1.080620 9.816390 2.947119 8.460704 44 H 3.135031 8.473571 6.176474 8.521367 1.081467 45 H 8.944318 2.725136 11.329618 2.165027 9.367703 46 H 7.483538 4.041560 8.876590 2.146432 7.166118 47 H 10.712009 5.065679 13.185177 3.407463 10.756224 48 H 9.546084 5.899337 11.167642 3.408631 8.920533 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388963 33 H 5.702587 5.025445 6.817180 6.259796 7.062607 34 H 7.053638 6.555567 8.283052 7.862053 8.645624 35 H 6.244827 4.653620 7.180608 5.842785 7.012823 36 H 7.699450 6.337521 8.754493 7.578662 8.706204 37 H 6.537391 5.502629 7.626071 6.756058 7.725649 38 H 6.922981 5.327159 7.787114 6.403071 7.564535 39 H 8.795961 7.039746 9.685865 8.116168 9.387701 40 H 11.140777 10.253871 12.380380 11.585391 12.589257 41 H 11.208760 9.502713 12.145382 10.583300 11.865239 42 H 9.154068 8.592023 10.284738 9.786186 10.577753 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592894 8.246412 10.320255 9.076131 10.086531 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382927 3.255846 0.000000 34 H 10.009848 2.600635 1.779359 0.000000 35 H 8.253057 3.058782 4.262317 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522285 1.776201 37 H 9.031903 2.474115 4.856190 4.871233 1.774238 38 H 8.735366 4.031689 2.595585 3.460929 3.485534 39 H 10.537987 4.316355 4.524811 4.583187 3.536930 40 H 13.947817 4.492464 6.144168 4.647941 6.436512 41 H 13.011050 5.802913 6.595920 6.117682 5.550417 42 H 11.855677 4.892663 3.584228 2.543385 6.828131 43 H 6.630502 5.142563 4.653866 5.377229 5.923069 44 H 11.074515 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841227 5.856640 7.034481 6.728129 46 H 4.595268 5.568566 4.592375 6.086641 3.763716 47 H 2.674670 8.952493 7.678854 9.101171 8.210632 48 H 2.674656 8.044177 6.784506 8.412397 6.042100 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982946 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931351 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394136 7.165903 4.506793 5.344422 4.653008 43 H 6.815867 5.598939 6.650995 8.332530 9.348824 44 H 7.244220 8.325857 3.662485 4.640539 7.107507 45 H 8.026954 6.782024 7.417693 9.289820 11.168925 46 H 5.484486 4.851508 4.468787 6.039676 9.508445 47 H 9.750024 8.557632 8.798349 10.735795 13.276509 48 H 7.809864 7.144104 6.524188 8.104392 11.935758 41 42 43 44 45 41 H 0.000000 42 H 6.217620 0.000000 43 H 10.473564 7.597261 0.000000 44 H 5.767380 4.166331 9.282260 0.000000 45 H 11.639420 9.143799 2.246338 10.010963 0.000000 46 H 8.494626 8.087870 4.795980 7.560213 4.296988 47 H 13.190846 11.066387 4.697615 11.212189 2.451832 48 H 10.536116 10.232535 6.345081 9.104559 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760310 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968830009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 110. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2803 2577. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2910 1149. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000462 -0.000002891 -0.000001953 2 9 0.000000291 -0.000002224 -0.000000736 3 9 -0.000000168 0.000001155 -0.000000201 4 8 -0.000000195 0.000001342 0.000000566 5 7 -0.000000122 -0.000000956 0.000002793 6 7 0.000000083 -0.000000179 -0.000001271 7 7 -0.000000208 0.000000224 0.000003497 8 7 -0.000000152 -0.000001156 0.000004890 9 7 -0.000000331 0.000002457 -0.000000010 10 6 -0.000000036 -0.000000013 0.000000097 11 6 0.000000103 -0.000000349 -0.000001558 12 6 0.000000082 -0.000001283 0.000001214 13 6 -0.000000098 0.000000315 -0.000000015 14 6 0.000000034 0.000001001 -0.000002639 15 6 0.000000210 -0.000000977 -0.000001531 16 6 0.000000162 -0.000000793 -0.000000415 17 6 -0.000000156 0.000001758 0.000000410 18 6 0.000000182 -0.000001041 -0.000001349 19 6 0.000000127 -0.000000564 -0.000000424 20 6 -0.000000261 0.000002078 0.000000228 21 6 0.000000075 -0.000001885 0.000003516 22 6 0.000000399 -0.000002570 -0.000001679 23 6 -0.000000101 0.000000890 -0.000000104 24 6 0.000000087 -0.000000314 -0.000001106 25 6 -0.000000314 0.000000209 0.000004704 26 6 0.000000206 -0.000001127 -0.000001164 27 6 -0.000000076 0.000001243 -0.000000725 28 6 0.000000121 -0.000000404 -0.000000936 29 6 -0.000000199 0.000001946 -0.000000394 30 6 -0.000000160 0.000001122 -0.000000533 31 6 -0.000000141 0.000001889 -0.000000280 32 1 0.000000282 -0.000001287 -0.000001987 33 1 0.000000083 -0.000001396 0.000001336 34 1 0.000000247 -0.000002366 0.000000787 35 1 -0.000000097 0.000001922 -0.000002253 36 1 -0.000000006 0.000001432 -0.000002688 37 1 0.000000143 0.000000674 -0.000003802 38 1 -0.000000254 0.000001406 0.000001663 39 1 -0.000000358 0.000002665 0.000000602 40 1 0.000000216 -0.000001480 -0.000000761 41 1 -0.000000418 0.000003201 0.000000491 42 1 0.000000178 -0.000002877 0.000003108 43 1 0.000000522 -0.000003463 -0.000001838 44 1 -0.000000449 0.000001035 0.000005614 45 1 0.000000368 -0.000002323 -0.000001444 46 1 -0.000000187 0.000001856 -0.000000608 47 1 0.000000186 -0.000001050 -0.000000985 48 1 -0.000000362 0.000003150 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000021 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 2.32D-11 DEPred=-7.25D-12 R=-3.20D+00 Trust test=-3.20D+00 RLast= 3.19D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-8.39596893D-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: 0.54690 0.45310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 -0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07366 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0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000013 0.000004 NO Predicted change in Energy=-5.551267D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701403 2.561190 2 9 0 -3.564266 -1.136285 1.728151 3 9 0 -6.998731 -1.092916 -1.443920 4 8 0 -0.864811 0.296741 -1.249742 5 7 0 -2.135877 2.031927 0.742669 6 7 0 1.551018 -1.019914 0.226959 7 7 0 -1.833847 2.740136 -0.365716 8 7 0 -3.515666 3.729798 0.759744 9 7 0 8.659657 0.910969 -1.678097 10 6 0 -1.554960 -0.206884 -0.135093 11 6 0 -0.884067 -1.560079 0.255045 12 6 0 -1.434247 0.798756 1.032646 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801545 -2.504398 -0.945377 15 6 0 0.479741 -1.381711 0.865177 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507833 -0.232059 -1.769785 18 6 0 2.650979 -0.965561 1.052781 19 6 0 -5.296981 -1.122460 0.166622 20 6 0 -4.838926 -0.442357 -2.115214 21 6 0 -3.140121 2.632435 1.397422 22 6 0 2.402168 -1.304300 2.359822 23 6 0 -5.712417 -0.884549 -1.134632 24 6 0 3.947833 -0.566671 0.488035 25 6 0 -2.691160 3.746058 -0.312342 26 6 0 5.110765 -0.517918 1.271247 27 6 0 4.033803 -0.223781 -0.869038 28 6 0 6.322876 -0.138948 0.720184 29 6 0 5.241055 0.156707 -1.431923 30 6 0 6.395021 0.201325 -0.638390 31 6 0 7.643416 0.592546 -1.211573 32 1 0 -1.525325 -2.012133 1.017943 33 1 0 -0.377098 1.029832 1.187005 34 1 0 -1.850457 0.392202 1.954311 35 1 0 -0.146620 -2.086731 -1.711480 36 1 0 -1.792535 -2.664968 -1.377572 37 1 0 -0.401300 -3.472344 -0.632994 38 1 0 -1.066614 1.250599 -1.305563 39 1 0 -2.801702 0.105724 -2.519913 40 1 0 -5.984014 -1.469522 0.929102 41 1 0 -5.197466 -0.269606 -3.123642 42 1 0 -3.552797 2.246313 2.319167 43 1 0 3.084785 -1.344076 3.196595 44 1 0 -2.712563 4.514146 -1.073362 45 1 0 5.075965 -0.779066 2.323668 46 1 0 3.135645 -0.260150 -1.475015 47 1 0 7.215956 -0.105115 1.334876 48 1 0 5.296510 0.420141 -2.482830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596241 4.267138 6.292363 0.000000 5 N 5.057341 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711796 3.122572 4.813823 7 N 5.913846 4.733420 6.521567 2.773213 1.349556 8 N 7.137537 4.961747 6.344009 4.780266 2.187893 9 N 9.346056 12.853718 15.787829 9.553861 11.120262 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655261 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917916 4.080699 6.375417 2.818336 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254161 9.968282 4.388142 5.656421 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939230 3.806905 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124981 5.859987 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128192 5.189112 6.620353 25 C 7.055349 5.363133 6.576572 4.013982 2.087973 26 C 4.698443 8.709036 12.423472 6.536556 7.700320 27 C 4.972832 8.081380 11.081638 4.940880 6.763932 28 C 6.072932 9.988306 13.529916 7.465473 8.732910 29 C 6.289789 9.444129 12.303417 6.110188 7.916087 30 C 6.761423 10.323619 13.480228 7.286152 8.833722 31 C 8.185746 11.715074 14.740666 8.513453 10.075984 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258804 3.891393 7.434639 2.590950 2.072422 34 H 3.393692 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941125 6.928975 2.531786 5.190697 36 H 4.786438 3.888626 5.438771 3.106241 5.164700 37 H 3.829619 4.586559 7.060126 3.847236 5.932807 38 H 5.193118 4.597706 6.379751 0.976568 2.439067 39 H 6.457738 4.491118 4.495504 2.324085 3.846820 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844872 3.433861 6.098011 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169401 6.683896 44 H 7.989790 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668092 12.652727 7.015656 7.900120 46 H 4.904739 7.477746 10.168582 4.045309 6.161225 47 H 6.771441 10.836565 14.517396 8.493558 9.611162 48 H 7.113938 9.933185 12.431477 6.284712 8.260876 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608567 10.732280 12.732924 0.000000 10 C 3.230975 2.969157 4.488047 10.390807 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587269 2.425707 3.605244 10.452159 1.545800 13 C 4.669461 3.409325 4.386218 11.829855 1.533406 14 C 3.018711 5.376503 7.009927 10.085433 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929088 2.574573 17 C 5.495423 3.688845 4.700520 12.221405 2.546873 18 C 1.376535 5.988154 7.756273 6.861725 4.435827 19 C 6.849033 5.215009 5.202815 14.224119 3.864199 20 C 6.830134 4.713757 5.236724 13.573294 3.841973 21 C 6.059408 2.196954 1.323584 12.314911 3.594867 22 C 2.313965 6.459864 7.932411 7.769708 4.804975 23 C 7.391194 5.364035 5.450373 14.493991 4.329291 24 C 2.453224 6.715034 8.616106 5.392294 5.549636 25 C 6.403234 1.322767 1.352569 11.778968 4.116809 26 C 3.743573 7.843609 9.629124 4.830630 6.819562 27 C 2.828296 6.592986 8.676301 4.831227 5.636775 28 C 4.877500 8.717823 10.571928 3.509220 7.924419 29 C 4.213395 7.606914 9.708272 3.509466 6.928188 30 C 5.069972 8.615926 10.612569 2.590977 7.976349 31 C 6.464264 9.754288 11.758126 1.162663 9.295591 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973345 2.730971 4.162088 9.480817 2.159808 34 H 4.067905 3.300848 3.916562 11.132206 2.193589 35 H 2.788838 5.287387 7.161663 9.302571 2.828823 36 H 4.057101 5.499155 6.959190 11.051061 2.764484 37 H 3.250458 6.381107 7.969306 10.119616 3.498866 38 H 3.788912 1.921114 4.050898 9.739327 1.932030 39 H 5.268637 3.537998 4.939616 11.520409 2.709143 40 H 7.581020 6.051584 5.757982 15.063245 4.726869 41 H 7.571759 5.289483 5.822746 13.982247 4.712028 42 H 6.410499 3.226026 2.152651 12.919183 4.004113 43 H 3.358015 7.318729 8.674583 7.741256 5.824139 44 H 7.105968 2.102384 2.149524 11.944706 4.950608 45 H 4.108460 8.207501 9.828114 5.631447 7.095214 46 H 2.446426 5.910001 8.071789 5.650440 4.878525 47 H 5.844301 9.637759 11.410742 3.492092 8.893825 48 H 4.842047 7.791440 9.956031 3.492745 7.269640 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832725 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579227 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680400 8.326425 6.619286 4.728364 27 C 5.218688 5.878908 7.078309 5.346741 4.120639 28 C 7.360435 7.819839 9.434185 7.689398 5.975594 29 C 6.581059 7.144647 8.348165 6.620516 5.505771 30 C 7.542274 8.027872 9.448887 7.694527 6.305336 31 C 8.916430 9.353235 10.749407 8.998849 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084899 3.426300 5.607372 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387165 5.615870 43 H 4.944812 5.449409 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356978 6.821958 8.582131 6.943238 4.859594 46 H 4.565196 5.319169 6.248886 4.562744 3.713250 47 H 8.300200 8.702547 10.410473 8.673894 6.872184 48 H 7.043917 7.602960 8.608997 6.935630 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826506 4.501793 4.967786 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797222 1.469654 9.267081 9.165123 25 C 4.877420 4.314685 7.252680 5.542758 5.040443 26 C 9.117275 9.143841 2.509713 10.483647 10.510480 27 C 8.133874 7.595241 2.481094 9.430999 8.962480 28 C 10.316539 10.141571 3.778458 11.674537 11.520303 29 C 9.454920 8.764036 3.760549 10.735074 10.120859 30 C 10.473372 9.976693 4.270777 11.794209 11.348872 31 C 11.819968 11.195621 5.699072 13.126101 12.557724 32 H 2.736680 3.856219 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787401 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566265 4.988457 36 H 3.346992 3.002520 5.342229 4.128560 3.842475 37 H 4.527348 4.630581 4.294438 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781618 7.099768 4.361680 5.342922 43 H 7.572969 8.328513 2.219775 8.915372 9.581942 44 H 5.763276 4.862502 7.957089 6.323615 5.493069 45 H 9.229252 9.525605 2.744174 10.600413 10.868399 46 H 7.384642 6.650074 2.668756 8.634103 8.002302 47 H 11.240556 11.164886 4.653918 12.608465 12.543406 48 H 9.804358 8.857215 4.628125 11.028203 10.178708 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829454 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589872 7.957164 0.000000 26 C 8.832766 3.023225 11.093419 1.402930 9.031018 27 C 8.047359 3.775618 9.772204 1.402359 7.829091 28 C 9.883700 4.406632 12.200187 2.424391 9.869764 29 C 9.185778 4.956929 11.006868 2.425270 8.778208 30 C 10.048570 5.215271 12.166160 2.801318 9.758593 31 C 11.280632 6.619936 13.437485 4.229632 10.842357 32 H 4.931894 4.210329 4.841154 5.685563 6.023752 33 H 3.201079 3.814183 6.125397 4.662875 3.870505 34 H 2.644239 4.596453 5.107484 6.057192 4.134350 35 H 6.395064 4.866623 5.723294 4.890091 6.515650 36 H 6.130176 5.780576 4.312122 6.390239 6.560754 37 H 6.992284 4.638620 5.929274 5.349261 7.579683 38 H 3.676278 5.656412 5.115815 5.627089 3.138941 39 H 4.673789 7.271880 3.372226 7.419979 4.258828 40 H 5.013293 8.508955 2.162165 9.982548 6.291768 41 H 5.752784 9.428330 2.144642 9.837121 5.505500 42 H 1.081205 6.933261 5.137604 8.217382 3.149046 43 H 7.602573 1.080620 9.816388 2.947119 8.460712 44 H 3.135031 8.473579 6.176470 8.521358 1.081467 45 H 8.944290 2.725136 11.329614 2.165027 9.367685 46 H 7.483527 4.041560 8.876595 2.146432 7.166113 47 H 10.711975 5.065679 13.185174 3.407463 10.756198 48 H 9.546063 5.899337 11.167646 3.408630 8.920516 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702567 5.025426 6.817157 6.259774 7.062584 34 H 7.053617 6.555552 8.283029 7.862035 8.645603 35 H 6.244833 4.653625 7.180615 5.842791 7.012830 36 H 7.699456 6.337524 8.754499 7.578667 8.706210 37 H 6.537403 5.502638 7.626085 6.756069 7.725662 38 H 6.922977 5.327157 7.787108 6.403066 7.564529 39 H 8.795963 7.039751 9.685867 8.116173 9.387704 40 H 11.140770 10.253870 12.380373 11.585389 12.589253 41 H 11.208762 9.502719 12.145385 10.583307 11.865244 42 H 9.154038 8.592003 10.284704 9.786161 10.577722 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592879 8.246403 10.320236 9.076116 10.086512 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382901 3.255850 0.000000 34 H 10.009824 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262312 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522287 1.776201 37 H 9.031918 2.474114 4.856188 4.871233 1.774238 38 H 8.735358 4.031689 2.595586 3.460929 3.485531 39 H 10.537990 4.316351 4.524812 4.583189 3.536931 40 H 13.947812 4.492464 6.144168 4.647942 6.436521 41 H 13.011055 5.802909 6.595920 6.117684 5.550423 42 H 11.855642 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653872 5.377225 5.923067 44 H 11.074491 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856621 7.034459 6.728135 46 H 4.595268 5.568566 4.592360 6.086630 3.763718 47 H 2.674669 8.952494 7.678830 9.101146 8.210640 48 H 2.674656 8.044178 6.784485 8.412380 6.042106 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133362 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344432 4.653013 43 H 6.815865 5.598935 6.651006 8.332534 9.348818 44 H 7.244217 8.325856 3.662486 4.640543 7.107500 45 H 8.026960 6.782037 7.417690 9.289820 11.168916 46 H 5.484488 4.851512 4.468787 6.039683 9.508447 47 H 9.750032 8.557647 8.798343 10.735796 13.276501 48 H 7.809869 7.144114 6.524183 8.104398 11.935759 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767381 4.166331 9.282271 0.000000 45 H 11.639421 9.143766 2.246338 10.010948 0.000000 46 H 8.494634 8.087857 4.795981 7.560210 4.296988 47 H 13.190848 11.066348 4.697615 11.212166 2.451832 48 H 10.536125 10.232512 6.345081 9.104544 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971293344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2348 2242. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000438 -0.000002888 -0.000001869 2 9 0.000000306 -0.000002232 -0.000000735 3 9 -0.000000117 0.000001159 -0.000000195 4 8 -0.000000169 0.000001362 0.000000574 5 7 -0.000000061 -0.000001054 0.000002734 6 7 0.000000160 -0.000000188 -0.000001250 7 7 -0.000000171 0.000000302 0.000003456 8 7 -0.000000132 -0.000001185 0.000004810 9 7 -0.000000368 0.000002439 0.000000003 10 6 -0.000000028 0.000000090 -0.000000004 11 6 0.000000158 -0.000000420 -0.000001541 12 6 0.000000093 -0.000001280 0.000001192 13 6 -0.000000037 0.000000306 0.000000052 14 6 0.000000027 0.000001003 -0.000002645 15 6 0.000000236 -0.000000968 -0.000001543 16 6 0.000000129 -0.000000816 -0.000000331 17 6 -0.000000255 0.000001779 0.000000274 18 6 0.000000192 -0.000001052 -0.000001406 19 6 0.000000110 -0.000000570 -0.000000440 20 6 -0.000000252 0.000002078 0.000000249 21 6 -0.000000036 -0.000001758 0.000003511 22 6 0.000000405 -0.000002517 -0.000001747 23 6 -0.000000109 0.000000887 -0.000000145 24 6 0.000000075 -0.000000309 -0.000001080 25 6 -0.000000338 0.000000205 0.000004788 26 6 0.000000130 -0.000001155 -0.000001155 27 6 -0.000000126 0.000001231 -0.000000631 28 6 0.000000109 -0.000000476 -0.000000722 29 6 -0.000000387 0.000001953 -0.000000527 30 6 -0.000000274 0.000001077 -0.000000492 31 6 0.000000184 0.000001993 -0.000000419 32 1 0.000000254 -0.000001274 -0.000001975 33 1 0.000000114 -0.000001412 0.000001333 34 1 0.000000219 -0.000002393 0.000000837 35 1 -0.000000095 0.000001924 -0.000002255 36 1 -0.000000016 0.000001432 -0.000002688 37 1 0.000000139 0.000000679 -0.000003795 38 1 -0.000000279 0.000001375 0.000001709 39 1 -0.000000359 0.000002685 0.000000611 40 1 0.000000214 -0.000001487 -0.000000759 41 1 -0.000000408 0.000003199 0.000000515 42 1 0.000000158 -0.000002924 0.000003149 43 1 0.000000513 -0.000003458 -0.000001842 44 1 -0.000000436 0.000001006 0.000005639 45 1 0.000000368 -0.000002336 -0.000001497 46 1 -0.000000167 0.000001885 -0.000000613 47 1 0.000000232 -0.000001070 -0.000000986 48 1 -0.000000345 0.000003177 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000356 RMS 0.000000039 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 Trust test= 0.00D+00 RLast= 3.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-2.19604182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.66234 0.33766 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000028 0.000004 NO Predicted change in Energy=-7.402678D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701354 2.561203 2 9 0 -3.564272 -1.136309 1.728139 3 9 0 -6.998717 -1.092938 -1.443953 4 8 0 -0.864808 0.296765 -1.249722 5 7 0 -2.135903 2.031929 0.742688 6 7 0 1.551025 -1.019907 0.226960 7 7 0 -1.833863 2.740150 -0.365687 8 7 0 -3.515709 3.729786 0.759756 9 7 0 8.659676 0.910901 -1.678126 10 6 0 -1.554962 -0.206872 -0.135082 11 6 0 -0.884062 -1.560065 0.255052 12 6 0 -1.434266 0.798761 1.032664 13 6 0 -3.029953 -0.450570 -0.476177 14 6 0 -0.801535 -2.504380 -0.945372 15 6 0 0.479745 -1.381690 0.865183 16 6 0 -3.962326 -0.899079 0.459791 17 6 0 -3.507825 -0.232046 -1.769787 18 6 0 2.650985 -0.965542 1.052782 19 6 0 -5.296977 -1.122483 0.166600 20 6 0 -4.838914 -0.442352 -2.115227 21 6 0 -3.140163 2.632421 1.397431 22 6 0 2.402172 -1.304257 2.359829 23 6 0 -5.712407 -0.884562 -1.134655 24 6 0 3.947841 -0.566668 0.488030 25 6 0 -2.691187 3.746063 -0.312317 26 6 0 5.110774 -0.517911 1.271242 27 6 0 4.033813 -0.223799 -0.869048 28 6 0 6.322888 -0.138959 0.720173 29 6 0 5.241068 0.156671 -1.431939 30 6 0 6.395034 0.201292 -0.638407 31 6 0 7.643432 0.592495 -1.211596 32 1 0 -1.525317 -2.012124 1.017950 33 1 0 -0.377120 1.029844 1.187034 34 1 0 -1.850482 0.392198 1.954323 35 1 0 -0.146614 -2.086707 -1.711476 36 1 0 -1.792524 -2.664957 -1.377565 37 1 0 -0.401283 -3.472324 -0.632991 38 1 0 -1.066615 1.250623 -1.305537 39 1 0 -2.801692 0.105751 -2.519907 40 1 0 -5.984012 -1.469560 0.929072 41 1 0 -5.197449 -0.269594 -3.123655 42 1 0 -3.552849 2.246287 2.319166 43 1 0 3.084788 -1.344020 3.196604 44 1 0 -2.712585 4.514158 -1.073331 45 1 0 5.075971 -0.779044 2.323666 46 1 0 3.135655 -0.260171 -1.475025 47 1 0 7.215967 -0.105124 1.334864 48 1 0 5.296524 0.420088 -2.482850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596224 4.267137 6.292364 0.000000 5 N 5.057319 3.612351 6.180061 2.931923 0.000000 6 N 2.560017 5.332292 8.711795 3.122573 4.813845 7 N 5.913819 4.733429 6.521575 2.773214 1.349556 8 N 7.137518 4.961754 6.344001 4.780262 2.187893 9 N 9.346056 12.853739 15.787828 9.553873 11.120322 10 C 3.849571 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087569 6.363477 2.390091 3.835012 12 C 3.655242 2.960592 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917926 4.080685 6.375407 2.818342 5.020775 15 C 1.747011 4.142340 7.832170 3.016266 4.302256 16 C 5.222218 1.350345 3.589080 3.734581 3.465062 17 C 6.249063 3.613359 3.610212 2.745113 3.649696 18 C 2.535368 6.254173 9.968283 4.388137 5.656437 19 C 6.530145 2.332566 2.343219 4.864602 4.502731 20 C 7.395749 4.108254 2.353428 4.133873 4.647151 21 C 5.939213 3.806909 6.069613 4.199993 1.340827 22 C 1.710502 6.002140 10.143477 5.124967 5.859982 23 C 7.489820 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635063 11.128192 5.189113 6.620384 25 C 7.055323 5.363142 6.576576 4.013980 2.087973 26 C 4.698443 8.709052 12.423474 6.536554 7.700349 27 C 4.972833 8.081395 11.081636 4.940890 6.763978 28 C 6.072931 9.988324 13.529918 7.465475 8.732949 29 C 6.289789 9.444146 12.303415 6.110201 7.916141 30 C 6.761423 10.323638 13.480227 7.286161 8.833773 31 C 8.185746 11.715094 14.740665 8.513464 10.076040 32 H 2.767337 2.329969 6.071572 3.302965 4.099139 33 H 3.258774 3.891394 7.434638 2.590950 2.072422 34 H 3.393679 2.307502 6.344938 3.353590 2.058699 35 H 4.382845 4.941112 6.928959 2.531790 5.190698 36 H 4.786447 3.888606 5.438759 3.106252 5.164699 37 H 3.829637 4.586546 7.060119 3.847239 5.932807 38 H 5.193095 4.597708 6.379755 0.976568 2.439065 39 H 6.457733 4.491118 4.495504 2.324086 3.846812 40 H 6.933471 2.569963 2.608202 5.837234 5.206065 41 H 8.351480 5.192145 2.596894 4.754384 5.442305 42 H 5.844861 3.433860 6.097991 4.874747 2.130485 43 H 2.445343 6.812453 11.102923 6.169384 6.683887 44 H 7.989762 6.364069 7.067376 4.607797 3.129209 45 H 4.428954 8.668108 12.652731 7.015649 7.900138 46 H 4.904740 7.477760 10.168578 4.045324 6.161274 47 H 6.771441 10.836584 14.517399 8.493558 9.611198 48 H 7.113938 9.933202 12.431473 6.284730 8.260938 6 7 8 9 10 6 N 0.000000 7 N 5.093792 0.000000 8 N 6.965288 2.252688 0.000000 9 N 7.608568 10.732335 12.733003 0.000000 10 C 3.230983 2.969159 4.488044 10.390825 0.000000 11 C 2.494435 4.447391 5.929824 10.046183 1.559950 12 C 3.587293 2.425706 3.605244 10.452207 1.545800 13 C 4.669465 3.409331 4.386213 11.829866 1.533406 14 C 3.018702 5.376507 7.009923 10.085415 2.550052 15 C 1.298405 4.884402 6.488601 8.867675 2.553578 16 C 5.519588 4.296016 4.660025 12.929102 2.574573 17 C 5.495423 3.688847 4.700506 12.221408 2.546873 18 C 1.376535 5.988161 7.756293 6.861725 4.435830 19 C 6.849036 5.215019 5.202813 14.224129 3.864198 20 C 6.830133 4.713761 5.236710 13.573293 3.841973 21 C 6.059433 2.196954 1.323584 12.314986 3.594863 22 C 2.313965 6.459849 7.932410 7.769708 4.804971 23 C 7.391194 5.364043 5.450365 14.493993 4.329291 24 C 2.453225 6.715056 8.616143 5.392294 5.549645 25 C 6.403252 1.322767 1.352569 11.779035 4.116809 26 C 3.743573 7.843627 9.629161 4.830630 6.819570 27 C 2.828296 6.593026 8.676354 4.831228 5.636790 28 C 4.877500 8.717852 10.571978 3.509220 7.924430 29 C 4.213395 7.606964 9.708337 3.509467 6.928205 30 C 5.069972 8.615969 10.612632 2.590977 7.976364 31 C 6.464264 9.754338 11.758199 1.162663 9.295608 32 H 3.327768 4.959209 6.082586 10.933755 2.142264 33 H 2.973376 2.730968 4.162089 9.480875 2.159808 34 H 4.067932 3.300848 3.916563 11.132258 2.193589 35 H 2.788830 5.287391 7.161660 9.302554 2.828823 36 H 4.057094 5.499162 6.959184 11.051045 2.764485 37 H 3.250442 6.381110 7.969302 10.119583 3.498866 38 H 3.788917 1.921114 4.050894 9.739352 1.932030 39 H 5.268636 3.537996 4.939599 11.520409 2.709143 40 H 7.581024 6.051595 5.757985 15.063256 4.726869 41 H 7.571756 5.289485 5.822728 13.982240 4.712028 42 H 6.410528 3.226026 2.152651 12.919263 4.004107 43 H 3.358015 7.318708 8.674577 7.741256 5.824132 44 H 7.105983 2.102384 2.149524 11.944772 4.950609 45 H 4.108460 8.207506 9.828140 5.631447 7.095217 46 H 2.446427 5.910048 8.071842 5.650440 4.878543 47 H 5.844301 9.637784 11.410791 3.492093 8.893835 48 H 4.842047 7.791501 9.956106 3.492745 7.269660 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066615 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813407 4.486564 17 C 3.570398 3.635373 1.396259 3.628658 4.915838 18 C 3.672381 4.449994 5.905588 4.275574 2.218705 19 C 4.435439 4.400203 2.450311 4.832713 5.824580 20 C 4.744297 4.800125 2.441083 4.681980 6.168738 21 C 4.896117 2.530898 3.609347 6.111025 5.431400 22 C 3.910863 4.571904 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174582 6.526043 24 C 4.938461 5.579256 7.045054 5.325969 3.582484 25 C 5.634057 3.474969 4.213471 6.560456 6.142895 26 C 6.169018 6.680426 8.326431 6.619278 4.728363 27 C 5.218688 5.878948 7.078317 5.346725 4.120639 28 C 7.360435 7.819872 9.434193 7.689386 5.975594 29 C 6.581059 7.144693 8.348174 6.620498 5.505771 30 C 7.542274 8.027914 9.448896 7.694512 6.305336 31 C 8.916430 9.353281 10.749418 8.998833 7.715493 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124558 35 H 2.165274 4.185006 3.537874 1.091003 2.743819 36 H 2.170606 4.234961 2.692070 1.092994 3.440916 37 H 2.162968 4.699323 4.008179 1.093023 2.718729 38 H 3.220052 2.409674 2.727012 3.781539 3.745974 39 H 3.762001 3.869222 2.130359 3.645898 4.943596 40 H 5.145094 5.084900 3.426300 5.607358 6.464671 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086384 2.870332 3.919234 6.387157 5.615879 43 H 4.944812 5.449403 7.188716 5.797060 3.496168 44 H 6.481071 4.457969 5.010573 7.275188 6.979243 45 H 6.356977 6.821976 8.582135 6.943233 4.859594 46 H 4.565196 5.319213 6.248894 4.562727 3.713251 47 H 8.300200 8.702579 10.410480 8.673884 6.872184 48 H 7.043917 7.603011 8.609008 6.935610 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814385 0.000000 19 C 1.384617 2.782721 7.998753 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745212 4.286212 6.826530 4.501788 4.967771 22 C 6.654408 7.289130 1.372955 8.007508 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917199 7.797221 1.469654 9.267087 9.165121 25 C 4.877426 4.314680 7.252690 5.542765 5.040440 26 C 9.117285 9.143840 2.509713 10.483655 10.510478 27 C 8.133884 7.595242 2.481094 9.431004 8.962478 28 C 10.316550 10.141571 3.778457 11.674546 11.520301 29 C 9.454931 8.764038 3.760549 10.735080 10.120856 30 C 10.473384 9.976694 4.270777 11.794217 11.348870 31 C 11.819981 11.195623 5.699072 13.126110 12.557723 32 H 2.736681 3.856227 4.305582 3.967578 4.822956 33 H 4.135617 4.487367 3.628913 5.466149 5.742812 34 H 2.891524 4.123768 4.787425 4.167558 5.117464 35 H 4.548024 3.839389 4.089583 5.566250 4.988446 36 H 3.346975 3.002523 5.342225 4.128542 3.842473 37 H 4.527339 4.630584 4.294429 5.488982 5.574075 38 H 4.015313 2.893672 4.928854 5.069002 4.213312 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650579 1.083440 3.410889 41 H 3.842247 2.165456 8.917672 3.400456 1.084122 42 H 3.676720 4.781599 7.099797 4.361667 5.342900 43 H 7.572974 8.328509 2.219775 8.915379 9.581941 44 H 5.763284 4.862500 7.957095 6.323625 5.493069 45 H 9.229261 9.525603 2.744174 10.600422 10.868398 46 H 7.384650 6.650075 2.668756 8.634107 8.002299 47 H 11.240568 11.164886 4.653919 12.608475 12.543405 48 H 9.804369 8.857217 4.628125 11.028208 10.178706 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039550 8.844996 0.000000 24 C 7.829493 2.537077 9.800742 0.000000 25 C 2.089262 7.654305 5.589875 7.957191 0.000000 26 C 8.832806 3.023224 11.093422 1.402930 9.031042 27 C 8.047412 3.775618 9.772204 1.402359 7.829136 28 C 9.883751 4.406632 12.200190 2.424391 9.869801 29 C 9.185842 4.956929 11.006869 2.425270 8.778266 30 C 10.048632 5.215271 12.166161 2.801318 9.758645 31 C 11.280702 6.619936 13.437487 4.229632 10.842419 32 H 4.931889 4.210330 4.841160 5.685562 6.023751 33 H 3.201081 3.814176 6.125396 4.662912 3.870504 34 H 2.644240 4.596461 5.107482 6.057226 4.134350 35 H 6.395060 4.866627 5.723280 4.890082 6.515650 36 H 6.130166 5.780579 4.312110 6.390231 6.560756 37 H 6.992280 4.638625 5.929268 5.349243 7.579683 38 H 3.676275 5.656394 5.115819 5.627095 3.138939 39 H 4.673773 7.271873 3.372226 7.419975 4.258818 40 H 5.013291 8.508964 2.162165 9.982557 6.291778 41 H 5.752767 9.428327 2.144642 9.837116 5.505494 42 H 1.081205 6.933274 5.137585 8.217428 3.149046 43 H 7.602573 1.080620 9.816392 2.947119 8.460695 44 H 3.135031 8.473563 6.176477 8.521380 1.081467 45 H 8.944320 2.725135 11.329617 2.165027 9.367697 46 H 7.483580 4.041561 8.876594 2.146432 7.166163 47 H 10.712025 5.065679 13.185178 3.407463 10.756233 48 H 9.546134 5.899337 11.167646 3.408631 8.920586 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702598 5.025478 6.817196 6.259831 7.062635 34 H 7.053650 6.555593 8.283068 7.862081 8.645648 35 H 6.244826 4.653609 7.180605 5.842773 7.012815 36 H 7.699449 6.337511 8.754489 7.578651 8.706196 37 H 6.537387 5.502610 7.626063 6.756037 7.725634 38 H 6.922979 5.327177 7.787117 6.403091 7.564547 39 H 8.795958 7.039749 9.685864 8.116172 9.387702 40 H 11.140781 10.253877 12.380385 11.585397 12.589263 41 H 11.208757 9.502713 12.145379 10.583300 11.865238 42 H 9.154086 8.592059 10.284763 9.786227 10.577789 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592898 8.246445 10.320268 9.076172 10.086561 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382957 3.255843 0.000000 34 H 10.009874 2.600633 1.779359 0.000000 35 H 8.253049 3.058782 4.262321 4.741963 0.000000 36 H 9.983777 2.497215 4.715092 4.522282 1.776201 37 H 9.031886 2.474115 4.856191 4.871232 1.774238 38 H 8.735381 4.031689 2.595584 3.460928 3.485536 39 H 10.537989 4.316360 4.524810 4.583185 3.536930 40 H 13.947823 4.492465 6.144168 4.647941 6.436504 41 H 13.011049 5.802918 6.595919 6.117681 5.550413 42 H 11.855717 4.892659 3.584230 2.543385 6.828129 43 H 6.630502 5.142564 4.653860 5.377230 5.923072 44 H 11.074550 6.955244 4.764881 5.186566 7.110756 45 H 4.579417 6.841227 5.856639 7.034485 6.728131 46 H 4.595268 5.568565 4.592416 6.086672 3.763699 47 H 2.674670 8.952493 7.678866 9.101184 8.210631 48 H 2.674656 8.044176 6.784548 8.412430 6.042085 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982951 4.816764 0.000000 39 H 3.162307 4.703726 2.407471 0.000000 40 H 4.931340 6.133349 6.047616 4.950174 0.000000 41 H 4.514433 6.282046 4.762394 2.499009 4.299208 42 H 6.394128 7.165899 4.506792 5.344413 4.653003 43 H 6.815869 5.598943 6.650984 8.332525 9.348829 44 H 7.244222 8.325858 3.662485 4.640536 7.107512 45 H 8.026956 6.782027 7.417684 9.289814 11.168928 46 H 5.484473 4.851482 4.468814 6.039683 9.508451 47 H 9.750023 8.557628 8.798348 10.735792 13.276514 48 H 7.809851 7.144078 6.524216 8.104399 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217609 0.000000 43 H 10.473562 7.597264 0.000000 44 H 5.767378 4.166331 9.282248 0.000000 45 H 11.639416 9.143806 2.246337 10.010953 0.000000 46 H 8.494627 8.087911 4.795981 7.560257 4.296988 47 H 13.190843 11.066408 4.697615 11.212195 2.451832 48 H 10.536117 10.232583 6.345081 9.104613 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965040223 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1464 415. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2409 765. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002890 -0.000002007 2 9 0.000000303 -0.000002233 -0.000000643 3 9 -0.000000102 0.000001167 -0.000000175 4 8 -0.000000224 0.000001309 0.000000558 5 7 0.000000038 -0.000000979 0.000002665 6 7 0.000000062 -0.000000161 -0.000001237 7 7 -0.000000314 0.000000278 0.000003474 8 7 -0.000000137 -0.000001039 0.000004841 9 7 -0.000000249 0.000002495 -0.000000040 10 6 0.000000063 -0.000000044 0.000000145 11 6 0.000000106 -0.000000310 -0.000001576 12 6 0.000000090 -0.000001302 0.000001221 13 6 0.000000003 0.000000362 -0.000000075 14 6 0.000000043 0.000000996 -0.000002637 15 6 0.000000186 -0.000000988 -0.000001532 16 6 0.000000054 -0.000000827 -0.000000373 17 6 -0.000000231 0.000001759 0.000000316 18 6 0.000000222 -0.000001027 -0.000001315 19 6 0.000000051 -0.000000550 -0.000000501 20 6 -0.000000306 0.000002044 0.000000299 21 6 0.000000003 -0.000001860 0.000003562 22 6 0.000000427 -0.000002588 -0.000001703 23 6 -0.000000063 0.000000913 -0.000000143 24 6 0.000000163 -0.000000328 -0.000001025 25 6 -0.000000263 0.000000082 0.000004743 26 6 0.000000199 -0.000001110 -0.000001261 27 6 -0.000000118 0.000001228 -0.000000704 28 6 0.000000049 -0.000000405 -0.000001007 29 6 -0.000000087 0.000001972 -0.000000354 30 6 0.000000020 0.000001167 -0.000000535 31 6 -0.000000443 0.000001792 -0.000000161 32 1 0.000000277 -0.000001302 -0.000001978 33 1 0.000000070 -0.000001393 0.000001332 34 1 0.000000234 -0.000002374 0.000000808 35 1 -0.000000096 0.000001929 -0.000002252 36 1 -0.000000017 0.000001431 -0.000002694 37 1 0.000000144 0.000000673 -0.000003805 38 1 -0.000000258 0.000001428 0.000001657 39 1 -0.000000337 0.000002652 0.000000605 40 1 0.000000231 -0.000001470 -0.000000758 41 1 -0.000000401 0.000003194 0.000000513 42 1 0.000000145 -0.000002892 0.000003186 43 1 0.000000524 -0.000003463 -0.000001850 44 1 -0.000000462 0.000001033 0.000005621 45 1 0.000000370 -0.000002342 -0.000001454 46 1 -0.000000205 0.000001868 -0.000000611 47 1 0.000000158 -0.000001064 -0.000001007 48 1 -0.000000376 0.000003171 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001525 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 0.000000033 Search for a local minimum. Step number 189 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 189 DE= -6.37D-12 DEPred=-7.40D-12 R= 8.60D-01 Trust test= 8.60D-01 RLast= 6.45D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-2.02720981D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231677D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14154 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00000 -0.00000 3.14071 D5 -2.81054 -0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 -0.98478 D11 1.10152 0.00000 0.00000 0.00001 0.00001 1.10153 D12 -3.12226 0.00000 0.00000 0.00001 0.00001 -3.12226 D13 2.11188 0.00000 0.00000 0.00001 0.00001 2.11189 D14 -2.08499 0.00000 0.00000 0.00001 0.00001 -2.08497 D15 -0.02559 0.00000 0.00000 0.00001 0.00001 -0.02558 D16 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 0.00000 0.00001 0.00001 -3.13755 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00001 0.00001 -0.92398 D31 1.24451 0.00000 0.00000 0.00001 0.00001 1.24452 D32 -2.99044 0.00000 0.00000 0.00001 0.00001 -2.99042 D33 -2.99452 0.00000 0.00000 0.00001 0.00001 -2.99451 D34 -0.82602 0.00000 0.00000 0.00001 0.00001 -0.82601 D35 1.22222 0.00000 0.00000 0.00001 0.00001 1.22223 D36 1.17262 0.00000 0.00000 0.00001 0.00001 1.17263 D37 -2.94207 0.00000 0.00000 0.00001 0.00001 -2.94205 D38 -0.89383 0.00000 0.00000 0.00001 0.00001 -0.89381 D39 1.16669 -0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00001 0.00001 -3.09561 D49 0.04995 0.00000 0.00000 0.00001 0.00001 0.04996 D50 1.12694 0.00000 0.00000 0.00001 0.00001 1.12695 D51 -2.01067 0.00000 0.00000 0.00001 0.00001 -2.01067 D52 -0.98606 0.00000 0.00000 0.00001 0.00001 -0.98605 D53 2.15951 0.00000 0.00000 0.00001 0.00001 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02266 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91788 0.00000 0.00000 0.00003 0.00003 1.91791 D64 -1.25102 0.00000 0.00000 0.00003 0.00003 -1.25098 D65 -2.18515 0.00000 0.00000 0.00004 0.00004 -2.18512 D66 0.92914 0.00000 0.00000 0.00003 0.00003 0.92917 D67 -0.12003 0.00000 0.00000 0.00003 0.00003 -0.11999 D68 2.99426 0.00000 0.00000 0.00003 0.00003 2.99430 D69 -0.00178 0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00001 0.00001 3.13858 D87 -3.14016 -0.00000 0.00000 -0.00001 -0.00001 -3.14017 D88 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11891 -0.00000 0.00000 0.00004 0.00004 -3.11887 D90 0.02293 0.00000 0.00000 0.00004 0.00004 0.02297 D91 0.02153 0.00000 0.00000 0.00004 0.00004 0.02157 D92 -3.11982 0.00000 0.00000 0.00004 0.00004 -3.11977 D93 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14112 D102 0.00200 0.00000 0.00000 0.00001 0.00001 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D104 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13984 D105 3.14140 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000329 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.230765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701423 2.561192 2 9 0 -3.564265 -1.136264 1.728161 3 9 0 -6.998737 -1.092910 -1.443903 4 8 0 -0.864810 0.296721 -1.249752 5 7 0 -2.135862 2.031928 0.742649 6 7 0 1.551015 -1.019918 0.226964 7 7 0 -1.833834 2.740126 -0.365744 8 7 0 -3.515641 3.729807 0.759716 9 7 0 8.659640 0.911017 -1.678085 10 6 0 -1.554958 -0.206893 -0.135097 11 6 0 -0.884070 -1.560088 0.255049 12 6 0 -1.434236 0.798757 1.032633 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801551 -2.504413 -0.945367 15 6 0 0.479738 -1.381720 0.865181 16 6 0 -3.962327 -0.899054 0.459812 17 6 0 -3.507835 -0.232075 -1.769784 18 6 0 2.650976 -0.965570 1.052785 19 6 0 -5.296983 -1.122446 0.166636 20 6 0 -4.838929 -0.442369 -2.115209 21 6 0 -3.140099 2.632447 1.397401 22 6 0 2.402168 -1.304318 2.359824 23 6 0 -5.712421 -0.884546 -1.134620 24 6 0 3.947828 -0.566672 0.488040 25 6 0 -2.691141 3.746053 -0.312374 26 6 0 5.110771 -0.517970 1.271239 27 6 0 4.033784 -0.223721 -0.869019 28 6 0 6.322879 -0.138988 0.720178 29 6 0 5.241033 0.156780 -1.431901 30 6 0 6.395010 0.201348 -0.638382 31 6 0 7.643401 0.592583 -1.211563 32 1 0 -1.525330 -2.012134 1.017950 33 1 0 -0.377086 1.029828 1.186987 34 1 0 -1.850446 0.392211 1.954303 35 1 0 -0.146623 -2.086753 -1.711472 36 1 0 -1.792541 -2.664983 -1.377562 37 1 0 -0.401309 -3.472359 -0.632978 38 1 0 -1.066610 1.250579 -1.305581 39 1 0 -2.801703 0.105697 -2.519917 40 1 0 -5.984017 -1.469497 0.929121 41 1 0 -5.197471 -0.269627 -3.123637 42 1 0 -3.552773 2.246336 2.319152 43 1 0 3.084786 -1.344095 3.196597 44 1 0 -2.712544 4.514136 -1.073401 45 1 0 5.075982 -0.779171 2.323647 46 1 0 3.135618 -0.260052 -1.474985 47 1 0 7.215967 -0.105195 1.334859 48 1 0 5.296477 0.420262 -2.482797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596251 4.267138 6.292362 0.000000 5 N 5.057356 3.612342 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122569 4.813809 7 N 5.913863 4.733417 6.521565 2.773213 1.349556 8 N 7.137552 4.961744 6.344012 4.780267 2.187893 9 N 9.346055 12.853705 15.787823 9.553847 11.120219 10 C 3.849589 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087577 6.363477 2.390091 3.835012 12 C 3.655275 2.960589 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080708 6.375421 2.818334 5.020775 15 C 1.747011 4.142335 7.832168 3.016275 4.302252 16 C 5.222218 1.350345 3.589080 3.734581 3.465058 17 C 6.249069 3.613359 3.610212 2.745111 3.649704 18 C 2.535367 6.254158 9.968281 4.388144 5.656412 19 C 6.530141 2.332566 2.343219 4.864601 4.502727 20 C 7.395750 4.108254 2.353428 4.133871 4.647158 21 C 5.939244 3.806902 6.069628 4.199998 1.340827 22 C 1.710503 6.002129 10.143473 5.124989 5.859992 23 C 7.489816 3.587959 1.339283 4.990789 4.982142 24 C 3.975889 7.635042 11.128190 5.189109 6.620335 25 C 7.055365 5.363129 6.576572 4.013983 2.087973 26 C 4.698444 8.709036 12.423475 6.536566 7.700330 27 C 4.972831 8.081363 11.081629 4.940855 6.763872 28 C 6.072932 9.988304 13.529918 7.465477 8.732908 29 C 6.289788 9.444111 12.303408 6.110163 7.916024 30 C 6.761423 10.323608 13.480223 7.286142 8.833688 31 C 8.185746 11.715062 14.740661 8.513440 10.075944 32 H 2.767332 2.329979 6.071563 3.302964 4.099144 33 H 3.258822 3.891393 7.434639 2.590950 2.072422 34 H 3.393702 2.307499 6.344942 3.353590 2.058698 35 H 4.382830 4.941132 6.928981 2.531783 5.190695 36 H 4.786433 3.888638 5.438777 3.106237 5.164701 37 H 3.829608 4.586568 7.060130 3.847234 5.932807 38 H 5.193131 4.597705 6.379749 0.976568 2.439068 39 H 6.457742 4.491118 4.495504 2.324083 3.846823 40 H 6.933463 2.569963 2.608202 5.837233 5.206059 41 H 8.351481 5.192145 2.596894 4.754382 5.442314 42 H 5.844883 3.433859 6.098017 4.874753 2.130485 43 H 2.445344 6.812442 11.102917 6.169409 6.683903 44 H 7.989807 6.364055 7.067367 4.607799 3.129209 45 H 4.428956 8.668102 12.652735 7.015678 7.900160 46 H 4.904737 7.477722 10.168567 4.045263 6.161134 47 H 6.771442 10.836567 14.517400 8.493569 9.611177 48 H 7.113937 9.933161 12.431463 6.284674 8.260789 6 7 8 9 10 6 N 0.000000 7 N 5.093765 0.000000 8 N 6.965251 2.252688 0.000000 9 N 7.608566 10.732236 12.732868 0.000000 10 C 3.230970 2.969157 4.488048 10.390792 0.000000 11 C 2.494436 4.447390 5.929827 10.046182 1.559949 12 C 3.587256 2.425707 3.605244 10.452126 1.545800 13 C 4.669458 3.409324 4.386220 11.829843 1.533406 14 C 3.018717 5.376502 7.009929 10.085444 2.550051 15 C 1.298405 4.884405 6.488597 8.867674 2.553578 16 C 5.519580 4.296005 4.660024 12.929076 2.574574 17 C 5.495421 3.688846 4.700525 12.221396 2.546873 18 C 1.376535 5.988150 7.756264 6.861725 4.435824 19 C 6.849031 5.215007 5.202815 14.224110 3.864199 20 C 6.830133 4.713757 5.236730 13.573287 3.841973 21 C 6.059393 2.196954 1.323584 12.314861 3.594868 22 C 2.313965 6.459873 7.932416 7.769709 4.804978 23 C 7.391193 5.364033 5.450377 14.493983 4.329291 24 C 2.453224 6.715019 8.616084 5.392294 5.549630 25 C 6.403222 1.322767 1.352568 11.778915 4.116809 26 C 3.743572 7.843625 9.629136 4.830630 6.819567 27 C 2.828295 6.592922 8.676231 4.831228 5.636751 28 C 4.877499 8.717827 10.571926 3.509220 7.924420 29 C 4.213394 7.606847 9.708195 3.509466 6.928164 30 C 5.069971 8.615892 10.612526 2.590977 7.976337 31 C 6.464263 9.754248 11.758076 1.162663 9.295577 32 H 3.327769 4.959210 6.082591 10.933757 2.142264 33 H 2.973328 2.730972 4.162088 9.480779 2.159807 34 H 4.067892 3.300848 3.916562 11.132174 2.193589 35 H 2.788843 5.287384 7.161663 9.302581 2.828823 36 H 4.057105 5.499153 6.959193 11.051071 2.764484 37 H 3.250467 6.381106 7.969307 10.119636 3.498866 38 H 3.788906 1.921113 4.050898 9.739302 1.932030 39 H 5.268635 3.538001 4.939623 11.520400 2.709142 40 H 7.581019 6.051580 5.757981 15.063235 4.726869 41 H 7.571758 5.289484 5.822754 13.982242 4.712028 42 H 6.410484 3.226026 2.152651 12.919133 4.004114 43 H 3.358015 7.318740 8.674590 7.741256 5.824143 44 H 7.105957 2.102384 2.149524 11.944651 4.950609 45 H 4.108459 8.207548 9.828161 5.631447 7.095230 46 H 2.446425 5.909902 8.071686 5.650440 4.878486 47 H 5.844300 9.637780 11.410760 3.492092 8.893832 48 H 4.842046 7.791343 9.955923 3.492745 7.269606 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155084 3.098698 1.395176 3.813425 4.486561 17 C 3.570393 3.635377 1.396259 3.628658 4.915838 18 C 3.672381 4.449968 5.905584 4.275581 2.218705 19 C 4.435442 4.400202 2.450311 4.832732 5.824577 20 C 4.744294 4.800129 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609357 6.111032 5.431392 22 C 3.910863 4.571909 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174595 6.526041 24 C 4.938461 5.579211 7.045044 5.325983 3.582483 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169017 6.680406 8.326430 6.619279 4.728363 27 C 5.218687 5.878860 7.078292 5.346761 4.120638 28 C 7.360434 7.819836 9.434186 7.689394 5.975593 29 C 6.581058 7.144598 8.348147 6.620535 5.505770 30 C 7.542273 8.027844 9.448878 7.694535 6.305335 31 C 8.916429 9.353204 10.749397 8.998859 7.715491 32 H 1.094339 2.812405 2.633394 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230686 3.124544 35 H 2.165274 4.185000 3.537886 1.091003 2.743818 36 H 2.170606 4.234963 2.692079 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093023 2.718730 38 H 3.220052 2.409675 2.727008 3.781531 3.745984 39 H 3.761994 3.869226 2.130358 3.645887 4.943597 40 H 5.145098 5.084898 3.426300 5.607380 6.464667 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086389 2.870333 3.919251 6.387169 5.615867 43 H 4.944813 5.449414 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979246 45 H 6.356976 6.821988 8.582144 6.943220 4.859594 46 H 4.565195 5.319097 6.248857 4.562779 3.713248 47 H 8.300199 8.702557 10.410479 8.673885 6.872183 48 H 7.043916 7.602895 8.608971 6.935659 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640167 6.814386 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286231 6.826496 4.501794 4.967791 22 C 6.654403 7.289135 1.372955 8.007501 8.555838 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917185 7.797219 1.469653 9.267077 9.165122 25 C 4.877418 4.314688 7.252674 5.542756 5.040445 26 C 9.117278 9.143846 2.509713 10.483649 10.510485 27 C 8.133859 7.595227 2.481094 9.430987 8.962469 28 C 10.316538 10.141574 3.778457 11.674536 11.520305 29 C 9.454903 8.764021 3.760549 10.735061 10.120847 30 C 10.473363 9.976686 4.270776 11.794201 11.348867 31 C 11.819958 11.195612 5.699072 13.126093 12.557718 32 H 2.736681 3.856216 4.305583 3.967575 4.822944 33 H 4.135617 4.487369 3.628882 5.466149 5.742814 34 H 2.891524 4.123772 4.787390 4.167560 5.117468 35 H 4.548043 3.839398 4.089588 5.566272 4.988460 36 H 3.347001 3.002518 5.342230 4.128569 3.842476 37 H 4.527354 4.630580 4.294442 5.488998 5.574076 38 H 4.015309 2.893670 4.928859 5.068997 4.213308 39 H 3.351918 1.084164 6.606325 3.866824 2.148129 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781624 7.099756 4.361683 5.342929 43 H 7.572968 8.328516 2.219775 8.915371 9.581944 44 H 5.763273 4.862504 7.957084 6.323612 5.493070 45 H 9.229262 9.525618 2.744174 10.600422 10.868410 46 H 7.384618 6.650049 2.668755 8.634084 8.002283 47 H 11.240560 11.164893 4.653918 12.608468 12.543412 48 H 9.804335 8.857191 4.628125 11.028184 10.178690 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039565 8.844993 0.000000 24 C 7.829432 2.537077 9.800739 0.000000 25 C 2.089262 7.654325 5.589872 7.957146 0.000000 26 C 8.832775 3.023225 11.093423 1.402929 9.031033 27 C 8.047295 3.775617 9.772193 1.402359 7.829022 28 C 9.883696 4.406633 12.200188 2.424391 9.869766 29 C 9.185710 4.956928 11.006857 2.425270 8.778133 30 C 10.048530 5.215271 12.166154 2.801318 9.758553 31 C 11.280586 6.619937 13.437478 4.229631 10.842310 32 H 4.931896 4.210328 4.841151 5.685563 6.023753 33 H 3.201079 3.814189 6.125397 4.662855 3.870506 34 H 2.644239 4.596453 5.107485 6.057174 4.134350 35 H 6.395064 4.866620 5.723300 4.890095 6.515648 36 H 6.130179 5.780574 4.312127 6.390243 6.560754 37 H 6.992286 4.638615 5.929277 5.349270 7.579683 38 H 3.676279 5.656422 5.115813 5.627083 3.138941 39 H 4.673795 7.271883 3.372226 7.419977 4.258833 40 H 5.013292 8.508953 2.162165 9.982544 6.291765 41 H 5.752791 9.428332 2.144642 9.837120 5.505504 42 H 1.081205 6.933261 5.137610 8.217359 3.149046 43 H 7.602577 1.080620 9.816388 2.947119 8.460722 44 H 3.135031 8.473589 6.176469 8.521341 1.081467 45 H 8.944331 2.725137 11.329623 2.165027 9.367736 46 H 7.483434 4.041559 8.876578 2.146431 7.166007 47 H 10.711989 5.065680 13.185179 3.407462 10.756221 48 H 9.545969 5.899337 11.167629 3.408630 8.920407 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388964 33 H 5.702574 5.025368 6.817153 6.259716 7.062551 34 H 7.053620 6.555508 8.283024 7.861990 8.645576 35 H 6.244825 4.653646 7.180611 5.842811 7.012838 36 H 7.699450 6.337542 8.754496 7.578684 8.706218 37 H 6.537391 5.502674 7.626081 6.756105 7.725678 38 H 6.922991 5.327116 7.787114 6.403024 7.564510 39 H 8.795970 7.039735 9.685871 8.116157 9.387697 40 H 11.140771 10.253858 12.380372 11.585377 12.589245 41 H 11.208768 9.502710 12.145388 10.583297 11.865240 42 H 9.154043 8.591942 10.284697 9.786096 10.577682 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592897 8.246332 10.320240 9.076038 10.086472 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382866 3.255852 0.000000 34 H 10.009795 2.600641 1.779359 0.000000 35 H 8.253074 3.058782 4.262306 4.741959 0.000000 36 H 9.983801 2.497216 4.715088 4.522290 1.776201 37 H 9.031937 2.474114 4.856187 4.871234 1.774238 38 H 8.735336 4.031689 2.595586 3.460930 3.485528 39 H 10.537982 4.316346 4.524812 4.583189 3.536929 40 H 13.947804 4.492464 6.144168 4.647942 6.436529 41 H 13.011051 5.802904 6.595921 6.117686 5.550425 42 H 11.855596 4.892670 3.584226 2.543386 6.828136 43 H 6.630503 5.142562 4.653880 5.377226 5.923064 44 H 11.074442 6.955245 4.764883 5.186566 7.110753 45 H 4.579416 6.841225 5.856657 7.034483 6.728117 46 H 4.595268 5.568568 4.592273 6.086567 3.763757 47 H 2.674669 8.952493 7.678841 9.101152 8.210630 48 H 2.674656 8.044180 6.784408 8.412321 6.042136 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982936 4.816759 0.000000 39 H 3.162286 4.703713 2.407471 0.000000 40 H 4.931374 6.133370 6.047611 4.950174 0.000000 41 H 4.514428 6.282041 4.762391 2.499010 4.299208 42 H 6.394150 7.165910 4.506797 5.344439 4.653015 43 H 6.815862 5.598929 6.651017 8.332538 9.348815 44 H 7.244216 8.325856 3.662487 4.640548 7.107495 45 H 8.026944 6.782006 7.417723 9.289835 11.168922 46 H 5.484517 4.851571 4.468716 6.039655 9.508429 47 H 9.750023 8.557633 8.798360 10.735805 13.276503 48 H 7.809895 7.144165 6.524120 8.104373 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217640 0.000000 43 H 10.473567 7.597255 0.000000 44 H 5.767384 4.166331 9.282283 0.000000 45 H 11.639432 9.143803 2.246340 10.011002 0.000000 46 H 8.494617 8.087770 4.795979 7.560101 4.296988 47 H 13.190856 11.066359 4.697617 11.212193 2.451832 48 H 10.536108 10.232423 6.345080 9.104428 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976678486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000563 -0.000002915 -0.000001830 2 9 0.000000335 -0.000002216 -0.000000836 3 9 -0.000000234 0.000001144 -0.000000242 4 8 -0.000000118 0.000001448 0.000000564 5 7 -0.000000451 -0.000001067 0.000003112 6 7 0.000000069 -0.000000203 -0.000001438 7 7 0.000000103 0.000000150 0.000003375 8 7 -0.000000224 -0.000001437 0.000005023 9 7 -0.000000240 0.000002462 -0.000000069 10 6 -0.000000260 0.000000118 0.000000054 11 6 0.000000112 -0.000000436 -0.000001528 12 6 0.000000092 -0.000001386 0.000001214 13 6 -0.000000187 0.000000211 0.000000205 14 6 0.000000021 0.000001046 -0.000002633 15 6 0.000000183 -0.000000961 -0.000001503 16 6 0.000000282 -0.000000716 -0.000000622 17 6 -0.000000065 0.000001754 0.000000502 18 6 0.000000190 -0.000001096 -0.000001338 19 6 0.000000250 -0.000000591 -0.000000299 20 6 -0.000000143 0.000002156 0.000000081 21 6 0.000000162 -0.000001717 0.000003398 22 6 0.000000261 -0.000002532 -0.000001603 23 6 -0.000000228 0.000000818 0.000000034 24 6 -0.000000039 -0.000000267 -0.000001290 25 6 -0.000000446 0.000000475 0.000004704 26 6 0.000000366 -0.000001150 -0.000000927 27 6 0.000000020 0.000001293 -0.000000822 28 6 0.000000335 -0.000000341 -0.000000999 29 6 -0.000000228 0.000001933 -0.000000436 30 6 -0.000000196 0.000001131 -0.000000602 31 6 -0.000000352 0.000001825 -0.000000141 32 1 0.000000278 -0.000001239 -0.000002014 33 1 0.000000094 -0.000001386 0.000001331 34 1 0.000000285 -0.000002313 0.000000731 35 1 -0.000000110 0.000001884 -0.000002253 36 1 0.000000020 0.000001430 -0.000002679 37 1 0.000000136 0.000000673 -0.000003794 38 1 -0.000000255 0.000001353 0.000001683 39 1 -0.000000423 0.000002688 0.000000588 40 1 0.000000190 -0.000001489 -0.000000777 41 1 -0.000000447 0.000003209 0.000000441 42 1 0.000000264 -0.000002879 0.000002970 43 1 0.000000492 -0.000003474 -0.000001828 44 1 -0.000000415 0.000001012 0.000005599 45 1 0.000000366 -0.000002293 -0.000001467 46 1 -0.000000170 0.000001840 -0.000000611 47 1 0.000000149 -0.000001057 -0.000000953 48 1 -0.000000384 0.000003111 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005599 RMS 0.000001527 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 0.000000082 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.09D-11 DEPred=-1.23D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-1.09052869D-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: 0.12894 0.87106 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 -0.00000 0.00000 0.00000 2.09512 A54 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-4.238387D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701405 2.561189 2 9 0 -3.564265 -1.136284 1.728151 3 9 0 -6.998732 -1.092915 -1.443919 4 8 0 -0.864811 0.296741 -1.249742 5 7 0 -2.135876 2.031927 0.742669 6 7 0 1.551018 -1.019914 0.226958 7 7 0 -1.833848 2.740136 -0.365717 8 7 0 -3.515665 3.729798 0.759745 9 7 0 8.659657 0.910970 -1.678096 10 6 0 -1.554960 -0.206884 -0.135094 11 6 0 -0.884067 -1.560080 0.255044 12 6 0 -1.434246 0.798756 1.032645 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801546 -2.504398 -0.945378 15 6 0 0.479740 -1.381711 0.865176 16 6 0 -3.962326 -0.899063 0.459803 17 6 0 -3.507833 -0.232059 -1.769785 18 6 0 2.650979 -0.965562 1.052780 19 6 0 -5.296981 -1.122459 0.166623 20 6 0 -4.838926 -0.442357 -2.115214 21 6 0 -3.140119 2.632435 1.397423 22 6 0 2.402168 -1.304301 2.359821 23 6 0 -5.712418 -0.884548 -1.134631 24 6 0 3.947833 -0.566671 0.488035 25 6 0 -2.691160 3.746058 -0.312342 26 6 0 5.110765 -0.517915 1.271248 27 6 0 4.033804 -0.223783 -0.869039 28 6 0 6.322876 -0.138945 0.720186 29 6 0 5.241056 0.156705 -1.431923 30 6 0 6.395021 0.201326 -0.638389 31 6 0 7.643416 0.592547 -1.211572 32 1 0 -1.525325 -2.012133 1.017942 33 1 0 -0.377097 1.029832 1.187004 34 1 0 -1.850456 0.392201 1.954311 35 1 0 -0.146620 -2.086730 -1.711481 36 1 0 -1.792535 -2.664968 -1.377573 37 1 0 -0.401300 -3.472344 -0.632995 38 1 0 -1.066614 1.250599 -1.305563 39 1 0 -2.801702 0.105724 -2.519913 40 1 0 -5.984014 -1.469521 0.929103 41 1 0 -5.197467 -0.269606 -3.123641 42 1 0 -3.552795 2.246313 2.319168 43 1 0 3.084785 -1.344078 3.196595 44 1 0 -2.712564 4.514146 -1.073362 45 1 0 5.075964 -0.779062 2.323669 46 1 0 3.135646 -0.260154 -1.475016 47 1 0 7.215954 -0.105110 1.334878 48 1 0 5.296511 0.420138 -2.482830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057341 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711796 3.122572 4.813822 7 N 5.913847 4.733419 6.521566 2.773213 1.349556 8 N 7.137538 4.961747 6.344009 4.780266 2.187893 9 N 9.346056 12.853717 15.787829 9.553861 11.120261 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655262 2.960589 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417588 2.906504 14 C 3.917916 4.080700 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222215 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656420 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647156 21 C 5.939230 3.806905 6.069625 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124982 5.859987 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128192 5.189113 6.620352 25 C 7.055349 5.363132 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423472 6.536556 7.700318 27 C 4.972832 8.081380 11.081639 4.940881 6.763932 28 C 6.072931 9.988305 13.529916 7.465473 8.732908 29 C 6.289789 9.444129 12.303418 6.110189 7.916087 30 C 6.761423 10.323618 13.480228 7.286153 8.833721 31 C 8.185746 11.715073 14.740667 8.513453 10.075983 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258805 3.891393 7.434639 2.590950 2.072422 34 H 3.393691 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941125 6.928975 2.531786 5.190697 36 H 4.786438 3.888628 5.438772 3.106241 5.164700 37 H 3.829619 4.586560 7.060126 3.847235 5.932807 38 H 5.193119 4.597705 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844871 3.433861 6.098012 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169401 6.683896 44 H 7.989791 6.364058 7.067368 4.607798 3.129209 45 H 4.428955 8.668091 12.652727 7.015656 7.900117 46 H 4.904739 7.477747 10.168583 4.045311 6.161227 47 H 6.771441 10.836564 14.517396 8.493557 9.611159 48 H 7.113938 9.933185 12.431479 6.284713 8.260877 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965264 2.252688 0.000000 9 N 7.608567 10.732280 12.732923 0.000000 10 C 3.230975 2.969157 4.488047 10.390807 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587269 2.425707 3.605244 10.452158 1.545800 13 C 4.669461 3.409325 4.386219 11.829855 1.533406 14 C 3.018712 5.376503 7.009928 10.085434 2.550051 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929088 2.574573 17 C 5.495423 3.688845 4.700521 12.221406 2.546873 18 C 1.376535 5.988154 7.756273 6.861725 4.435827 19 C 6.849033 5.215009 5.202815 14.224119 3.864199 20 C 6.830134 4.713756 5.236725 13.573295 3.841973 21 C 6.059407 2.196954 1.323584 12.314909 3.594867 22 C 2.313965 6.459865 7.932411 7.769708 4.804975 23 C 7.391194 5.364035 5.450374 14.493991 4.329291 24 C 2.453224 6.715034 8.616105 5.392294 5.549636 25 C 6.403234 1.322767 1.352568 11.778967 4.116809 26 C 3.743573 7.843608 9.629122 4.830630 6.819562 27 C 2.828296 6.592987 8.676302 4.831228 5.636776 28 C 4.877500 8.717822 10.571926 3.509220 7.924419 29 C 4.213395 7.606916 9.708272 3.509466 6.928188 30 C 5.069972 8.615926 10.612568 2.590977 7.976349 31 C 6.464264 9.754288 11.758125 1.162663 9.295591 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973344 2.730971 4.162088 9.480815 2.159808 34 H 4.067904 3.300848 3.916562 11.132205 2.193589 35 H 2.788838 5.287386 7.161664 9.302571 2.828823 36 H 4.057101 5.499155 6.959191 11.051062 2.764484 37 H 3.250458 6.381107 7.969306 10.119616 3.498866 38 H 3.788912 1.921114 4.050898 9.739327 1.932030 39 H 5.268638 3.537998 4.939617 11.520410 2.709143 40 H 7.581020 6.051583 5.757982 15.063245 4.726869 41 H 7.571759 5.289483 5.822747 13.982248 4.712028 42 H 6.410498 3.226026 2.152651 12.919181 4.004113 43 H 3.358015 7.318730 8.674583 7.741256 5.824139 44 H 7.105968 2.102384 2.149524 11.944706 4.950608 45 H 4.108460 8.207499 9.828110 5.631447 7.095213 46 H 2.446426 5.910004 8.071791 5.650440 4.878526 47 H 5.844301 9.637757 11.410738 3.492092 8.893824 48 H 4.842047 7.791442 9.956032 3.492745 7.269641 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672382 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571905 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938462 5.579226 7.045049 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680398 8.326425 6.619287 4.728364 27 C 5.218688 5.878908 7.078310 5.346740 4.120639 28 C 7.360435 7.819837 9.434185 7.689398 5.975594 29 C 6.581059 7.144647 8.348165 6.620515 5.505771 30 C 7.542274 8.027871 9.448887 7.694527 6.305336 31 C 8.916430 9.353234 10.749407 8.998850 7.715492 32 H 1.094339 2.812403 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607373 6.464667 41 H 5.629054 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615870 43 H 4.944812 5.449409 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979246 45 H 6.356978 6.821956 8.582130 6.943239 4.859594 46 H 4.565196 5.319170 6.248887 4.562743 3.713250 47 H 8.300200 8.702545 10.410472 8.673895 6.872184 48 H 7.043917 7.602961 8.608998 6.935630 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826505 4.501794 4.967787 22 C 6.654403 7.289133 1.372955 8.007501 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797222 1.469654 9.267081 9.165124 25 C 4.877419 4.314685 7.252680 5.542758 5.040443 26 C 9.117275 9.143841 2.509713 10.483646 10.510480 27 C 8.133875 7.595242 2.481094 9.431000 8.962481 28 C 10.316538 10.141571 3.778457 11.674536 11.520303 29 C 9.454920 8.764037 3.760549 10.735075 10.120860 30 C 10.473372 9.976693 4.270777 11.794209 11.348873 31 C 11.819968 11.195621 5.699072 13.126101 12.557725 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548038 3.839396 4.089587 5.566266 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527349 4.630581 4.294439 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781619 7.099766 4.361681 5.342923 43 H 7.572968 8.328513 2.219775 8.915371 9.581942 44 H 5.763275 4.862502 7.957089 6.323614 5.493068 45 H 9.229251 9.525605 2.744174 10.600413 10.868399 46 H 7.384643 6.650075 2.668756 8.634104 8.002303 47 H 11.240555 11.164886 4.653918 12.608464 12.543405 48 H 9.804359 8.857216 4.628125 11.028204 10.178710 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829453 2.537077 9.800741 0.000000 25 C 2.089262 7.654317 5.589872 7.957164 0.000000 26 C 8.832764 3.023225 11.093419 1.402929 9.031016 27 C 8.047360 3.775618 9.772205 1.402359 7.829092 28 C 9.883697 4.406632 12.200187 2.424391 9.869762 29 C 9.185779 4.956929 11.006869 2.425270 8.778210 30 C 10.048568 5.215271 12.166160 2.801318 9.758592 31 C 11.280630 6.619936 13.437485 4.229632 10.842357 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814183 6.125397 4.662874 3.870505 34 H 2.644239 4.596452 5.107484 6.057191 4.134350 35 H 6.395064 4.866623 5.723295 4.890091 6.515650 36 H 6.130176 5.780576 4.312122 6.390240 6.560754 37 H 6.992285 4.638620 5.929274 5.349262 7.579683 38 H 3.676279 5.656413 5.115815 5.627090 3.138941 39 H 4.673790 7.271881 3.372226 7.419979 4.258829 40 H 5.013293 8.508955 2.162165 9.982548 6.291768 41 H 5.752785 9.428330 2.144642 9.837121 5.505500 42 H 1.081205 6.933260 5.137606 8.217380 3.149046 43 H 7.602573 1.080620 9.816388 2.947119 8.460713 44 H 3.135031 8.473580 6.176470 8.521358 1.081467 45 H 8.944287 2.725136 11.329613 2.165027 9.367682 46 H 7.483529 4.041560 8.876596 2.146432 7.166116 47 H 10.711971 5.065679 13.185174 3.407462 10.756196 48 H 9.546065 5.899337 11.167648 3.408631 8.920519 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702565 5.025426 6.817154 6.259774 7.062582 34 H 7.053615 6.555551 8.283027 7.862034 8.645602 35 H 6.244834 4.653625 7.180616 5.842791 7.012830 36 H 7.699457 6.337524 8.754500 7.578667 8.706211 37 H 6.537404 5.502637 7.626086 6.756069 7.725662 38 H 6.922977 5.327159 7.787108 6.403067 7.564529 39 H 8.795963 7.039752 9.685868 8.116174 9.387705 40 H 11.140769 10.253870 12.380372 11.585390 12.589253 41 H 11.208762 9.502720 12.145385 10.583308 11.865245 42 H 9.154035 8.592003 10.284701 9.786161 10.577720 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592878 8.246405 10.320234 9.076118 10.086512 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382900 3.255850 0.000000 34 H 10.009823 2.600638 1.779359 0.000000 35 H 8.253065 3.058782 4.262311 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522288 1.776201 37 H 9.031918 2.474114 4.856188 4.871233 1.774238 38 H 8.735359 4.031689 2.595586 3.460930 3.485531 39 H 10.537991 4.316350 4.524812 4.583189 3.536931 40 H 13.947812 4.492463 6.144168 4.647942 6.436522 41 H 13.011056 5.802908 6.595921 6.117685 5.550423 42 H 11.855640 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653873 5.377225 5.923067 44 H 11.074491 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856618 7.034456 6.728136 46 H 4.595268 5.568566 4.592361 6.086630 3.763717 47 H 2.674669 8.952494 7.678828 9.101144 8.210641 48 H 2.674656 8.044178 6.784485 8.412380 6.042105 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703717 2.407471 0.000000 40 H 4.931364 6.133363 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344434 4.653014 43 H 6.815865 5.598934 6.651007 8.332534 9.348817 44 H 7.244217 8.325856 3.662486 4.640544 7.107499 45 H 8.026961 6.782039 7.417689 9.289820 11.168915 46 H 5.484487 4.851511 4.468790 6.039684 9.508447 47 H 9.750033 8.557649 8.798342 10.735796 13.276500 48 H 7.809868 7.144113 6.524185 8.104399 11.935759 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473566 7.597253 0.000000 44 H 5.767381 4.166331 9.282272 0.000000 45 H 11.639421 9.143762 2.246338 10.010945 0.000000 46 H 8.494635 8.087858 4.795981 7.560213 4.296988 47 H 13.190848 11.066344 4.697615 11.212164 2.451832 48 H 10.536126 10.232512 6.345081 9.104547 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971250334 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000002 -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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000454 -0.000002900 -0.000001922 2 9 0.000000319 -0.000002226 -0.000000723 3 9 -0.000000121 0.000001166 -0.000000189 4 8 -0.000000174 0.000001369 0.000000566 5 7 0.000000029 -0.000001093 0.000002652 6 7 0.000000054 -0.000000170 -0.000001296 7 7 -0.000000266 0.000000310 0.000003498 8 7 -0.000000115 -0.000001097 0.000004747 9 7 -0.000000246 0.000002486 -0.000000048 10 6 -0.000000023 0.000000094 0.000000046 11 6 0.000000200 -0.000000403 -0.000001503 12 6 0.000000079 -0.000001302 0.000001210 13 6 -0.000000024 0.000000298 0.000000058 14 6 0.000000031 0.000001010 -0.000002645 15 6 0.000000183 -0.000000985 -0.000001529 16 6 0.000000134 -0.000000807 -0.000000364 17 6 -0.000000284 0.000001768 0.000000258 18 6 0.000000242 -0.000001066 -0.000001344 19 6 0.000000089 -0.000000564 -0.000000445 20 6 -0.000000235 0.000002077 0.000000258 21 6 -0.000000034 -0.000001763 0.000003549 22 6 0.000000387 -0.000002532 -0.000001712 23 6 -0.000000116 0.000000888 -0.000000145 24 6 0.000000089 -0.000000314 -0.000001060 25 6 -0.000000321 0.000000155 0.000004801 26 6 0.000000261 -0.000001142 -0.000001142 27 6 -0.000000111 0.000001256 -0.000000710 28 6 0.000000125 -0.000000410 -0.000000987 29 6 -0.000000139 0.000001990 -0.000000417 30 6 -0.000000045 0.000001144 -0.000000529 31 6 -0.000000375 0.000001814 -0.000000179 32 1 0.000000263 -0.000001267 -0.000001988 33 1 0.000000101 -0.000001409 0.000001334 34 1 0.000000230 -0.000002372 0.000000805 35 1 -0.000000098 0.000001916 -0.000002257 36 1 -0.000000017 0.000001430 -0.000002691 37 1 0.000000138 0.000000673 -0.000003798 38 1 -0.000000276 0.000001373 0.000001708 39 1 -0.000000352 0.000002673 0.000000613 40 1 0.000000213 -0.000001478 -0.000000751 41 1 -0.000000407 0.000003193 0.000000508 42 1 0.000000156 -0.000002933 0.000003188 43 1 0.000000527 -0.000003466 -0.000001841 44 1 -0.000000444 0.000001001 0.000005640 45 1 0.000000339 -0.000002350 -0.000001487 46 1 -0.000000198 0.000001878 -0.000000632 47 1 0.000000168 -0.000001079 -0.000000987 48 1 -0.000000390 0.000003165 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005640 RMS 0.000001525 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 0.000000022 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= 5.00D-12 DEPred=-4.24D-11 R=-1.18D-01 Trust test=-1.18D-01 RLast= 9.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-7.98889784D-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: 0.73597 0.26403 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 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0.00000 -3.14143 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.429239D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701388 2.561197 2 9 0 -3.564268 -1.136290 1.728148 3 9 0 -6.998727 -1.092923 -1.443930 4 8 0 -0.864809 0.296746 -1.249736 5 7 0 -2.135884 2.031928 0.742672 6 7 0 1.551020 -1.019912 0.226961 7 7 0 -1.833849 2.740139 -0.365711 8 7 0 -3.515677 3.729795 0.759740 9 7 0 8.659660 0.910954 -1.678106 10 6 0 -1.554960 -0.206882 -0.135089 11 6 0 -0.884066 -1.560076 0.255050 12 6 0 -1.434252 0.798758 1.032650 13 6 0 -3.029954 -0.450573 -0.476176 14 6 0 -0.801543 -2.504395 -0.945371 15 6 0 0.479742 -1.381705 0.865181 16 6 0 -3.962326 -0.899068 0.459800 17 6 0 -3.507830 -0.232057 -1.769785 18 6 0 2.650981 -0.965556 1.052782 19 6 0 -5.296980 -1.122466 0.166616 20 6 0 -4.838921 -0.442358 -2.115218 21 6 0 -3.140133 2.632432 1.397419 22 6 0 2.402170 -1.304287 2.359825 23 6 0 -5.712414 -0.884553 -1.134639 24 6 0 3.947835 -0.566670 0.488034 25 6 0 -2.691166 3.746059 -0.312340 26 6 0 5.110771 -0.517929 1.271243 27 6 0 4.033802 -0.223772 -0.869037 28 6 0 6.322882 -0.138963 0.720177 29 6 0 5.241054 0.156712 -1.431924 30 6 0 6.395023 0.201318 -0.638395 31 6 0 7.643418 0.592535 -1.211580 32 1 0 -1.525323 -2.012129 1.017949 33 1 0 -0.377104 1.029836 1.187013 34 1 0 -1.850465 0.392203 1.954314 35 1 0 -0.146618 -2.086728 -1.711475 36 1 0 -1.792532 -2.664968 -1.377565 37 1 0 -0.401296 -3.472340 -0.632987 38 1 0 -1.066613 1.250604 -1.305556 39 1 0 -2.801698 0.105729 -2.519912 40 1 0 -5.984014 -1.469532 0.929094 41 1 0 -5.197460 -0.269606 -3.123646 42 1 0 -3.552813 2.246308 2.319161 43 1 0 3.084787 -1.344058 3.196600 44 1 0 -2.712566 4.514149 -1.073359 45 1 0 5.075973 -0.779086 2.323661 46 1 0 3.135641 -0.260132 -1.475011 47 1 0 7.215964 -0.105141 1.334866 48 1 0 5.296506 0.420153 -2.482829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596237 4.267137 6.292364 0.000000 5 N 5.057336 3.612347 6.180062 2.931923 0.000000 6 N 2.560017 5.332286 8.711795 3.122571 4.813828 7 N 5.913839 4.733423 6.521571 2.773213 1.349556 8 N 7.137534 4.961749 6.344006 4.780264 2.187893 9 N 9.346055 12.853722 15.787825 9.553861 11.120275 10 C 3.849579 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655257 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917918 4.080694 6.375414 2.818339 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465061 17 C 6.249066 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254165 9.968282 4.388140 5.656425 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133873 4.647154 21 C 5.939227 3.806906 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124977 5.859986 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635053 11.128191 5.189111 6.620361 25 C 7.055342 5.363136 6.576574 4.013981 2.087973 26 C 4.698443 8.709042 12.423474 6.536557 7.700335 27 C 4.972832 8.081381 11.081634 4.940876 6.763934 28 C 6.072932 9.988313 13.529917 7.465474 8.732926 29 C 6.289789 9.444130 12.303413 6.110185 7.916092 30 C 6.761423 10.323623 13.480226 7.286152 8.833734 31 C 8.185746 11.715078 14.740663 8.513452 10.075996 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393690 2.307501 6.344940 3.353590 2.058698 35 H 4.382838 4.941120 6.928970 2.531788 5.190698 36 H 4.786440 3.888619 5.438767 3.106245 5.164700 37 H 3.829623 4.586554 7.060123 3.847237 5.932807 38 H 5.193111 4.597706 6.379753 0.976568 2.439066 39 H 6.457738 4.491118 4.495504 2.324085 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844871 3.433860 6.098002 4.874749 2.130485 43 H 2.445343 6.812447 11.102920 6.169395 6.683894 44 H 7.989783 6.364063 7.067372 4.607798 3.129209 45 H 4.428955 8.668101 12.652731 7.015659 7.900139 46 H 4.904739 7.477744 10.168575 4.045302 6.161220 47 H 6.771441 10.836574 14.517398 8.493560 9.611181 48 H 7.113938 9.933185 12.431471 6.284708 8.260877 6 7 8 9 10 6 N 0.000000 7 N 5.093779 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608567 10.732289 12.732941 0.000000 10 C 3.230977 2.969158 4.488046 10.390810 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587276 2.425707 3.605244 10.452170 1.545800 13 C 4.669462 3.409328 4.386216 11.829855 1.533406 14 C 3.018709 5.376505 7.009926 10.085429 2.550052 15 C 1.298405 4.884403 6.488599 8.867675 2.553578 16 C 5.519583 4.296011 4.660025 12.929089 2.574573 17 C 5.495423 3.688847 4.700515 12.221403 2.546873 18 C 1.376535 5.988155 7.756279 6.861725 4.435827 19 C 6.849033 5.215013 5.202814 14.224120 3.864198 20 C 6.830133 4.713759 5.236719 13.573290 3.841973 21 C 6.059415 2.196954 1.323584 12.314928 3.594865 22 C 2.313965 6.459860 7.932412 7.769708 4.804974 23 C 7.391194 5.364039 5.450370 14.493989 4.329291 24 C 2.453224 6.715038 8.616115 5.392294 5.549638 25 C 6.403238 1.322767 1.352568 11.778980 4.116809 26 C 3.743573 7.843620 9.629143 4.830629 6.819567 27 C 2.828296 6.592984 8.676304 4.831227 5.636775 28 C 4.877500 8.717835 10.571949 3.509220 7.924424 29 C 4.213395 7.606915 9.708278 3.509466 6.928188 30 C 5.069972 8.615934 10.612583 2.590977 7.976351 31 C 6.464264 9.754296 11.758142 1.162663 9.295594 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973353 2.730970 4.162089 9.480830 2.159808 34 H 4.067913 3.300848 3.916562 11.132219 2.193589 35 H 2.788836 5.287389 7.161662 9.302567 2.828823 36 H 4.057099 5.499158 6.959188 11.051057 2.764484 37 H 3.250454 6.381109 7.969304 10.119608 3.498866 38 H 3.788911 1.921114 4.050896 9.739329 1.932030 39 H 5.268636 3.537998 4.939609 11.520406 2.709143 40 H 7.581021 6.051588 5.757983 15.063246 4.726869 41 H 7.571757 5.289485 5.822739 13.982242 4.712028 42 H 6.410507 3.226026 2.152651 12.919203 4.004110 43 H 3.358015 7.318723 8.674583 7.741256 5.824137 44 H 7.105971 2.102384 2.149524 11.944716 4.950609 45 H 4.108460 8.207515 9.828138 5.631447 7.095220 46 H 2.446426 5.909993 8.071782 5.650440 4.878521 47 H 5.844301 9.637774 11.410768 3.492092 8.893831 48 H 4.842047 7.791437 9.956032 3.492745 7.269639 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938461 5.579235 7.045049 5.325976 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680413 8.326429 6.619281 4.728364 27 C 5.218688 5.878911 7.078307 5.346740 4.120639 28 C 7.360435 7.819852 9.434188 7.689392 5.975594 29 C 6.581059 7.144653 8.348163 6.620514 5.505771 30 C 7.542274 8.027882 9.448888 7.694523 6.305336 31 C 8.916430 9.353245 10.749408 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230684 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145095 5.084899 3.426300 5.607367 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387162 5.615873 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821974 8.582136 6.943231 4.859594 46 H 4.565196 5.319167 6.248881 4.562747 3.713250 47 H 8.300200 8.702563 10.410477 8.673887 6.872183 48 H 7.043916 7.602963 8.608993 6.935630 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826514 4.501791 4.967780 22 C 6.654405 7.289133 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797220 1.469654 9.267082 9.165122 25 C 4.877422 4.314683 7.252682 5.542761 5.040442 26 C 9.117280 9.143842 2.509713 10.483651 10.510480 27 C 8.133874 7.595237 2.481094 9.430997 8.962475 28 C 10.316543 10.141571 3.778457 11.674540 11.520302 29 C 9.454919 8.764032 3.760549 10.735072 10.120854 30 C 10.473374 9.976691 4.270777 11.794210 11.348869 31 C 11.819970 11.195618 5.699072 13.126102 12.557721 32 H 2.736680 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742813 34 H 2.891524 4.123769 4.787408 4.167559 5.117466 35 H 4.548033 3.839394 4.089585 5.566260 4.988454 36 H 3.346987 3.002521 5.342228 4.128554 3.842475 37 H 4.527345 4.630582 4.294436 5.488988 5.574076 38 H 4.015311 2.893671 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781610 7.099777 4.361674 5.342913 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862502 7.957089 6.323619 5.493070 45 H 9.229259 9.525608 2.744174 10.600419 10.868402 46 H 7.384638 6.650067 2.668756 8.634099 8.002295 47 H 11.240562 11.164887 4.653918 12.608470 12.543407 48 H 9.804356 8.857208 4.628125 11.028199 10.178701 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829465 2.537077 9.800741 0.000000 25 C 2.089262 7.654314 5.589873 7.957170 0.000000 26 C 8.832786 3.023225 11.093422 1.402930 9.031032 27 C 8.047364 3.775618 9.772200 1.402359 7.829090 28 C 9.883721 4.406632 12.200188 2.424391 9.869779 29 C 9.185786 4.956929 11.006865 2.425270 8.778211 30 C 10.048585 5.215271 12.166158 2.801317 9.758603 31 C 11.280648 6.619936 13.437483 4.229631 10.842369 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201080 3.814181 6.125396 4.662885 3.870505 34 H 2.644239 4.596457 5.107483 6.057202 4.134350 35 H 6.395063 4.866623 5.723290 4.890088 6.515650 36 H 6.130172 5.780577 4.312118 6.390237 6.560755 37 H 6.992283 4.638621 5.929272 5.349257 7.579683 38 H 3.676277 5.656406 5.115816 5.627089 3.138940 39 H 4.673783 7.271878 3.372226 7.419976 4.258825 40 H 5.013292 8.508958 2.162165 9.982550 6.291772 41 H 5.752777 9.428329 2.144642 9.837118 5.505498 42 H 1.081205 6.933267 5.137596 8.217395 3.149046 43 H 7.602575 1.080620 9.816390 2.947119 8.460707 44 H 3.135031 8.473574 6.176474 8.521361 1.081467 45 H 8.944315 2.725136 11.329618 2.165027 9.367704 46 H 7.483523 4.041560 8.876589 2.146432 7.166104 47 H 10.712001 5.065679 13.185177 3.407462 10.756218 48 H 9.546067 5.899337 11.167641 3.408630 8.920514 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702582 5.025432 6.817172 6.259782 7.062596 34 H 7.053632 6.555557 8.283045 7.862042 8.645615 35 H 6.244828 4.653625 7.180610 5.842789 7.012826 36 H 7.699451 6.337524 8.754494 7.578666 8.706207 37 H 6.537394 5.502637 7.626076 6.756067 7.725656 38 H 6.922981 5.327153 7.787112 6.403064 7.564530 39 H 8.795963 7.039745 9.685866 8.116168 9.387701 40 H 11.140775 10.253869 12.380377 11.585388 12.589254 41 H 11.208761 9.502713 12.145383 10.583300 11.865240 42 H 9.154061 8.592010 10.284728 9.786171 10.577739 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592891 8.246400 10.320249 9.076116 10.086520 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382915 3.255847 0.000000 34 H 10.009837 2.600636 1.779359 0.000000 35 H 8.253061 3.058782 4.262315 4.741962 0.000000 36 H 9.983789 2.497216 4.715090 4.522285 1.776201 37 H 9.031911 2.474114 4.856189 4.871233 1.774238 38 H 8.735360 4.031689 2.595584 3.460929 3.485533 39 H 10.537986 4.316354 4.524811 4.583187 3.536932 40 H 13.947814 4.492464 6.144168 4.647941 6.436515 41 H 13.011050 5.802912 6.595920 6.117683 5.550420 42 H 11.855661 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653869 5.377228 5.923068 44 H 11.074500 6.955244 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856639 7.034477 6.728128 46 H 4.595268 5.568567 4.592360 6.086630 3.763721 47 H 2.674669 8.952493 7.678848 9.101164 8.210633 48 H 2.674656 8.044178 6.784490 8.412385 6.042106 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407472 0.000000 40 H 4.931355 6.133358 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394138 7.165903 4.506794 5.344425 4.653008 43 H 6.815866 5.598937 6.650999 8.332532 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107505 45 H 8.026954 6.782025 7.417696 9.289822 11.168923 46 H 5.484490 4.851517 4.468778 6.039675 9.508443 47 H 9.750026 8.557636 8.798349 10.735796 13.276507 48 H 7.809868 7.144114 6.524178 8.104391 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473565 7.597260 0.000000 44 H 5.767381 4.166331 9.282264 0.000000 45 H 11.639422 9.143794 2.246339 10.010965 0.000000 46 H 8.494626 8.087855 4.795980 7.560199 4.296988 47 H 13.190848 11.066377 4.697616 11.212184 2.451832 48 H 10.536116 10.232517 6.345081 9.104540 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970583013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3350 1641. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000451 -0.000002900 -0.000001920 2 9 0.000000304 -0.000002237 -0.000000667 3 9 -0.000000099 0.000001163 -0.000000183 4 8 -0.000000215 0.000001339 0.000000548 5 7 -0.000000066 -0.000000903 0.000002675 6 7 0.000000162 -0.000000168 -0.000001240 7 7 -0.000000254 0.000000273 0.000003466 8 7 -0.000000198 -0.000001104 0.000004921 9 7 -0.000000303 0.000002468 -0.000000021 10 6 0.000000025 0.000000012 0.000000102 11 6 0.000000102 -0.000000369 -0.000001592 12 6 0.000000072 -0.000001282 0.000001231 13 6 -0.000000000 0.000000342 -0.000000025 14 6 0.000000035 0.000001003 -0.000002638 15 6 0.000000232 -0.000000966 -0.000001540 16 6 0.000000079 -0.000000823 -0.000000362 17 6 -0.000000246 0.000001762 0.000000289 18 6 0.000000177 -0.000001031 -0.000001371 19 6 0.000000058 -0.000000561 -0.000000494 20 6 -0.000000276 0.000002061 0.000000287 21 6 0.000000023 -0.000001895 0.000003590 22 6 0.000000420 -0.000002563 -0.000001730 23 6 -0.000000079 0.000000907 -0.000000126 24 6 0.000000096 -0.000000322 -0.000001075 25 6 -0.000000185 0.000000070 0.000004679 26 6 0.000000156 -0.000001134 -0.000001189 27 6 -0.000000124 0.000001222 -0.000000663 28 6 0.000000079 -0.000000438 -0.000000844 29 6 -0.000000262 0.000001946 -0.000000436 30 6 -0.000000115 0.000001135 -0.000000546 31 6 -0.000000113 0.000001899 -0.000000298 32 1 0.000000255 -0.000001298 -0.000001970 33 1 0.000000082 -0.000001399 0.000001330 34 1 0.000000233 -0.000002384 0.000000824 35 1 -0.000000094 0.000001929 -0.000002251 36 1 -0.000000019 0.000001433 -0.000002690 37 1 0.000000143 0.000000676 -0.000003798 38 1 -0.000000256 0.000001412 0.000001659 39 1 -0.000000346 0.000002662 0.000000607 40 1 0.000000230 -0.000001475 -0.000000758 41 1 -0.000000403 0.000003196 0.000000514 42 1 0.000000154 -0.000002889 0.000003151 43 1 0.000000512 -0.000003463 -0.000001853 44 1 -0.000000460 0.000001045 0.000005614 45 1 0.000000370 -0.000002329 -0.000001472 46 1 -0.000000175 0.000001868 -0.000000605 47 1 0.000000199 -0.000001058 -0.000000986 48 1 -0.000000360 0.000003167 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 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 0.000000019 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= 1.55D-11 DEPred=-2.43D-12 R=-6.36D+00 Trust test=-6.36D+00 RLast= 3.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.51217708D-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: 0.77963 0.22037 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 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1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 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0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91789 -0.00000 0.00000 0.00001 0.00001 1.91790 D64 -1.25100 0.00000 0.00000 0.00001 0.00001 -1.25099 D65 -2.18514 -0.00000 0.00000 0.00001 0.00001 -2.18513 D66 0.92915 0.00000 0.00000 0.00001 0.00001 0.92916 D67 -0.12001 0.00000 0.00000 0.00001 0.00001 -0.12001 D68 2.99428 0.00000 0.00000 0.00001 0.00001 2.99429 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11890 -0.00000 -0.00000 -0.00000 -0.00001 -3.11891 D90 0.02294 -0.00000 -0.00000 -0.00000 -0.00000 0.02293 D91 0.02154 -0.00000 -0.00000 -0.00000 -0.00000 0.02154 D92 -3.11981 -0.00000 -0.00000 -0.00000 -0.00000 -3.11981 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 -0.00000 0.00000 -0.00000 0.00200 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 0.00000 -0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000009 0.000004 NO Predicted change in Energy=-8.221548D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701405 2.561191 2 9 0 -3.564265 -1.136282 1.728152 3 9 0 -6.998731 -1.092916 -1.443918 4 8 0 -0.864810 0.296739 -1.249743 5 7 0 -2.135876 2.031927 0.742666 6 7 0 1.551018 -1.019915 0.226960 7 7 0 -1.833846 2.740135 -0.365720 8 7 0 -3.515663 3.729799 0.759739 9 7 0 8.659655 0.910975 -1.678096 10 6 0 -1.554960 -0.206885 -0.135093 11 6 0 -0.884067 -1.560080 0.255046 12 6 0 -1.434246 0.798757 1.032644 13 6 0 -3.029955 -0.450574 -0.476176 14 6 0 -0.801546 -2.504400 -0.945375 15 6 0 0.479740 -1.381711 0.865178 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507833 -0.232061 -1.769785 18 6 0 2.650979 -0.965562 1.052782 19 6 0 -5.296981 -1.122458 0.166624 20 6 0 -4.838926 -0.442359 -2.115214 21 6 0 -3.140119 2.632436 1.397418 22 6 0 2.402168 -1.304301 2.359822 23 6 0 -5.712417 -0.884549 -1.134631 24 6 0 3.947832 -0.566671 0.488035 25 6 0 -2.691158 3.746057 -0.312347 26 6 0 5.110767 -0.517928 1.271245 27 6 0 4.033800 -0.223769 -0.869035 28 6 0 6.322878 -0.138957 0.720182 29 6 0 5.241051 0.156720 -1.431919 30 6 0 6.395020 0.201328 -0.638389 31 6 0 7.643414 0.592551 -1.211572 32 1 0 -1.525326 -2.012132 1.017945 33 1 0 -0.377097 1.029832 1.187003 34 1 0 -1.850456 0.392203 1.954310 35 1 0 -0.146620 -2.086734 -1.711478 36 1 0 -1.792536 -2.664970 -1.377569 37 1 0 -0.401301 -3.472346 -0.632990 38 1 0 -1.066613 1.250597 -1.305565 39 1 0 -2.801702 0.105720 -2.519914 40 1 0 -5.984015 -1.469520 0.929104 41 1 0 -5.197466 -0.269610 -3.123642 42 1 0 -3.552795 2.246316 2.319163 43 1 0 3.084786 -1.344077 3.196596 44 1 0 -2.712561 4.514145 -1.073368 45 1 0 5.075969 -0.779087 2.323663 46 1 0 3.135640 -0.260131 -1.475010 47 1 0 7.215959 -0.105132 1.334872 48 1 0 5.296504 0.420163 -2.482824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057343 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711795 3.122571 4.813821 7 N 5.913848 4.733420 6.521567 2.773213 1.349556 8 N 7.137539 4.961747 6.344009 4.780266 2.187893 9 N 9.346055 12.853716 15.787827 9.553858 11.120256 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655263 2.960589 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917915 4.080700 6.375417 2.818337 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968282 4.388143 5.656420 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939232 3.806905 6.069624 4.199997 1.340827 22 C 1.710502 6.002131 10.143473 5.124982 5.859988 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128191 5.189112 6.620351 25 C 7.055351 5.363132 6.576573 4.013982 2.087973 26 C 4.698443 8.709036 12.423473 6.536558 7.700324 27 C 4.972832 8.081377 11.081636 4.940876 6.763922 28 C 6.072932 9.988306 13.529917 7.465474 8.732912 29 C 6.289789 9.444126 12.303415 6.110183 7.916077 30 C 6.761423 10.323617 13.480227 7.286150 8.833718 31 C 8.185746 11.715072 14.740665 8.513450 10.075979 32 H 2.767334 2.329975 6.071565 3.302964 4.099142 33 H 3.258806 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344941 3.353590 2.058698 35 H 4.382835 4.941125 6.928975 2.531786 5.190697 36 H 4.786438 3.888627 5.438771 3.106241 5.164700 37 H 3.829618 4.586559 7.060126 3.847236 5.932807 38 H 5.193119 4.597705 6.379751 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846820 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844873 3.433860 6.098011 4.874751 2.130485 43 H 2.445343 6.812444 11.102917 6.169401 6.683897 44 H 7.989792 6.364059 7.067369 4.607798 3.129209 45 H 4.428955 8.668095 12.652729 7.015660 7.900130 46 H 4.904739 7.477742 10.168578 4.045300 6.161209 47 H 6.771441 10.836566 14.517397 8.493560 9.611167 48 H 7.113937 9.933180 12.431474 6.284705 8.260862 6 7 8 9 10 6 N 0.000000 7 N 5.093775 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608567 10.732274 12.732917 0.000000 10 C 3.230975 2.969157 4.488047 10.390805 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587268 2.425707 3.605244 10.452155 1.545800 13 C 4.669461 3.409325 4.386219 11.829853 1.533406 14 C 3.018712 5.376503 7.009927 10.085435 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519582 4.296007 4.660025 12.929086 2.574573 17 C 5.495423 3.688846 4.700520 12.221403 2.546873 18 C 1.376535 5.988154 7.756273 6.861725 4.435826 19 C 6.849032 5.215009 5.202815 14.224118 3.864199 20 C 6.830134 4.713757 5.236725 13.573292 3.841973 21 C 6.059406 2.196954 1.323584 12.314905 3.594867 22 C 2.313965 6.459865 7.932412 7.769708 4.804975 23 C 7.391194 5.364035 5.450374 14.493989 4.329291 24 C 2.453224 6.715032 8.616104 5.392294 5.549636 25 C 6.403233 1.322767 1.352569 11.778961 4.116809 26 C 3.743573 7.843614 9.629129 4.830630 6.819564 27 C 2.828296 6.592975 8.676290 4.831227 5.636771 28 C 4.877500 8.717826 10.571931 3.509220 7.924420 29 C 4.213395 7.606903 9.708260 3.509466 6.928184 30 C 5.069972 8.615922 10.612564 2.590977 7.976347 31 C 6.464264 9.754282 11.758120 1.162663 9.295589 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973343 2.730971 4.162088 9.480812 2.159808 34 H 4.067904 3.300848 3.916562 11.132203 2.193589 35 H 2.788839 5.287387 7.161664 9.302572 2.828824 36 H 4.057101 5.499155 6.959190 11.051063 2.764484 37 H 3.250459 6.381107 7.969306 10.119618 3.498866 38 H 3.788911 1.921113 4.050897 9.739323 1.932030 39 H 5.268637 3.537999 4.939616 11.520407 2.709143 40 H 7.581020 6.051584 5.757982 15.063243 4.726869 41 H 7.571758 5.289484 5.822747 13.982245 4.712028 42 H 6.410498 3.226026 2.152651 12.919177 4.004113 43 H 3.358015 7.318730 8.674584 7.741256 5.824139 44 H 7.105967 2.102384 2.149524 11.944698 4.950608 45 H 4.108460 8.207511 9.828126 5.631447 7.095218 46 H 2.446426 5.909984 8.071771 5.650440 4.878518 47 H 5.844301 9.637765 11.410749 3.492092 8.893827 48 H 4.842047 7.791424 9.956013 3.492745 7.269634 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431394 22 C 3.910863 4.571906 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938461 5.579225 7.045048 5.325979 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680403 8.326426 6.619284 4.728364 27 C 5.218688 5.878900 7.078306 5.346744 4.120639 28 C 7.360435 7.819841 9.434186 7.689396 5.975593 29 C 6.581059 7.144640 8.348162 6.620519 5.505770 30 C 7.542274 8.027868 9.448886 7.694528 6.305335 31 C 8.916430 9.353231 10.749406 8.998851 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607373 6.464667 41 H 5.629054 5.707709 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387165 5.615870 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821966 8.582134 6.943234 4.859594 46 H 4.565196 5.319157 6.248880 4.562751 3.713250 47 H 8.300200 8.702551 10.410474 8.673892 6.872183 48 H 7.043916 7.602950 8.608992 6.935635 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814387 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286226 6.826506 4.501793 4.967786 22 C 6.654403 7.289133 1.372955 8.007502 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797221 1.469654 9.267080 9.165123 25 C 4.877420 4.314685 7.252679 5.542758 5.040443 26 C 9.117276 9.143842 2.509713 10.483647 10.510481 27 C 8.133872 7.595238 2.481094 9.430997 8.962478 28 C 10.316539 10.141572 3.778457 11.674537 11.520303 29 C 9.454917 8.764033 3.760549 10.735072 10.120856 30 C 10.473371 9.976691 4.270777 11.794208 11.348871 31 C 11.819966 11.195619 5.699072 13.126100 12.557723 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566265 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630581 4.294439 5.488992 5.574075 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781618 7.099767 4.361680 5.342922 43 H 7.572969 8.328513 2.219775 8.915372 9.581943 44 H 5.763276 4.862502 7.957088 6.323615 5.493069 45 H 9.229255 9.525608 2.744174 10.600416 10.868402 46 H 7.384637 6.650069 2.668756 8.634099 8.002298 47 H 11.240557 11.164887 4.653918 12.608466 12.543407 48 H 9.804354 8.857210 4.628125 11.028199 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829452 2.537077 9.800741 0.000000 25 C 2.089262 7.654318 5.589872 7.957162 0.000000 26 C 8.832771 3.023225 11.093420 1.402930 9.031023 27 C 8.047349 3.775618 9.772201 1.402359 7.829079 28 C 9.883702 4.406632 12.200187 2.424391 9.869766 29 C 9.185768 4.956929 11.006866 2.425270 8.778196 30 C 10.048565 5.215271 12.166158 2.801318 9.758588 31 C 11.280627 6.619936 13.437484 4.229631 10.842351 32 H 4.931893 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814184 6.125397 4.662873 3.870505 34 H 2.644239 4.596454 5.107484 6.057190 4.134350 35 H 6.395064 4.866622 5.723295 4.890091 6.515650 36 H 6.130176 5.780576 4.312122 6.390240 6.560754 37 H 6.992284 4.638619 5.929274 5.349262 7.579683 38 H 3.676278 5.656413 5.115815 5.627089 3.138941 39 H 4.673790 7.271881 3.372226 7.419978 4.258829 40 H 5.013293 8.508955 2.162165 9.982548 6.291768 41 H 5.752785 9.428330 2.144642 9.837120 5.505501 42 H 1.081205 6.933262 5.137605 8.217380 3.149046 43 H 7.602574 1.080620 9.816388 2.947119 8.460713 44 H 3.135031 8.473580 6.176471 8.521356 1.081467 45 H 8.944301 2.725136 11.329616 2.165027 9.367696 46 H 7.483511 4.041560 8.876592 2.146432 7.166094 47 H 10.711981 5.065679 13.185175 3.407462 10.756205 48 H 9.546048 5.899337 11.167643 3.408630 8.920498 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515957 8.388964 33 H 5.702570 5.025417 6.817158 6.259766 7.062580 34 H 7.053620 6.555545 8.283030 7.862028 8.645600 35 H 6.244831 4.653629 7.180614 5.842794 7.012831 36 H 7.699454 6.337527 8.754498 7.578670 8.706211 37 H 6.537400 5.502644 7.626083 6.756075 7.725664 38 H 6.922980 5.327150 7.787110 6.403059 7.564526 39 H 8.795964 7.039748 9.685868 8.116170 9.387702 40 H 11.140771 10.253868 12.380373 11.585387 12.589251 41 H 11.208763 9.502717 12.145385 10.583304 11.865243 42 H 9.154042 8.591993 10.284706 9.786152 10.577717 43 H 2.914464 4.322623 4.250903 5.322126 5.296512 44 H 9.592884 8.246391 10.320238 9.076103 10.086506 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382897 3.255850 0.000000 34 H 10.009821 2.600638 1.779359 0.000000 35 H 8.253066 3.058782 4.262311 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522288 1.776201 37 H 9.031920 2.474114 4.856188 4.871233 1.774238 38 H 8.735355 4.031689 2.595585 3.460929 3.485532 39 H 10.537988 4.316351 4.524812 4.583189 3.536931 40 H 13.947811 4.492463 6.144168 4.647942 6.436521 41 H 13.011054 5.802908 6.595921 6.117685 5.550423 42 H 11.855636 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653873 5.377226 5.923067 44 H 11.074484 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856629 7.034466 6.728131 46 H 4.595268 5.568567 4.592345 6.086619 3.763725 47 H 2.674669 8.952494 7.678835 9.101150 8.210637 48 H 2.674656 8.044178 6.784473 8.412371 6.042111 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407471 0.000000 40 H 4.931363 6.133363 6.047612 4.950174 0.000000 41 H 4.514429 6.282043 4.762392 2.499009 4.299208 42 H 6.394144 7.165906 4.506796 5.344433 4.653013 43 H 6.815865 5.598934 6.651007 8.332534 9.348818 44 H 7.244217 8.325856 3.662486 4.640544 7.107500 45 H 8.026957 6.782030 7.417697 9.289823 11.168918 46 H 5.484493 4.851523 4.468774 6.039677 9.508443 47 H 9.750030 8.557643 8.798347 10.735798 13.276502 48 H 7.809873 7.144123 6.524172 8.104393 11.935755 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473566 7.597255 0.000000 44 H 5.767382 4.166331 9.282272 0.000000 45 H 11.639423 9.143776 2.246338 10.010960 0.000000 46 H 8.494630 8.087842 4.795980 7.560190 4.296988 47 H 13.190850 11.066354 4.697616 11.212174 2.451832 48 H 10.536121 10.232497 6.345081 9.104524 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972052803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2052. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2819 2522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2052. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000443 -0.000002901 -0.000001839 2 9 0.000000319 -0.000002235 -0.000000704 3 9 -0.000000102 0.000001163 -0.000000187 4 8 -0.000000180 0.000001361 0.000000581 5 7 -0.000000093 -0.000000948 0.000002693 6 7 0.000000227 -0.000000174 -0.000001244 7 7 -0.000000244 0.000000308 0.000003526 8 7 -0.000000251 -0.000001131 0.000004928 9 7 -0.000000260 0.000002473 -0.000000047 10 6 -0.000000005 0.000000085 0.000000027 11 6 0.000000098 -0.000000410 -0.000001596 12 6 0.000000072 -0.000001270 0.000001208 13 6 -0.000000007 0.000000310 0.000000044 14 6 0.000000033 0.000000998 -0.000002650 15 6 0.000000247 -0.000000960 -0.000001545 16 6 0.000000078 -0.000000825 -0.000000361 17 6 -0.000000272 0.000001777 0.000000258 18 6 0.000000115 -0.000001053 -0.000001432 19 6 0.000000095 -0.000000563 -0.000000475 20 6 -0.000000271 0.000002066 0.000000281 21 6 0.000000042 -0.000001903 0.000003562 22 6 0.000000414 -0.000002527 -0.000001741 23 6 -0.000000100 0.000000889 -0.000000136 24 6 0.000000074 -0.000000308 -0.000001100 25 6 -0.000000153 0.000000110 0.000004629 26 6 0.000000163 -0.000001144 -0.000001162 27 6 -0.000000077 0.000001242 -0.000000665 28 6 0.000000138 -0.000000422 -0.000000897 29 6 -0.000000238 0.000001952 -0.000000417 30 6 -0.000000103 0.000001141 -0.000000594 31 6 -0.000000268 0.000001851 -0.000000210 32 1 0.000000254 -0.000001283 -0.000001960 33 1 0.000000109 -0.000001413 0.000001335 34 1 0.000000229 -0.000002394 0.000000822 35 1 -0.000000095 0.000001927 -0.000002251 36 1 -0.000000015 0.000001435 -0.000002685 37 1 0.000000141 0.000000677 -0.000003793 38 1 -0.000000268 0.000001377 0.000001700 39 1 -0.000000350 0.000002678 0.000000619 40 1 0.000000226 -0.000001483 -0.000000759 41 1 -0.000000404 0.000003201 0.000000512 42 1 0.000000164 -0.000002892 0.000003118 43 1 0.000000507 -0.000003462 -0.000001843 44 1 -0.000000461 0.000001045 0.000005629 45 1 0.000000369 -0.000002332 -0.000001472 46 1 -0.000000167 0.000001875 -0.000000608 47 1 0.000000195 -0.000001068 -0.000000983 48 1 -0.000000365 0.000003158 -0.000000116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000024 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 Trust test= 0.00D+00 RLast= 2.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-1.10034133D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231674D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 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2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D102 0.00200 -0.00000 0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-5.794367D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701354 2.561202 2 9 0 -3.564271 -1.136310 1.728139 3 9 0 -6.998718 -1.092937 -1.443953 4 8 0 -0.864809 0.296767 -1.249722 5 7 0 -2.135904 2.031928 0.742690 6 7 0 1.551025 -1.019906 0.226959 7 7 0 -1.833865 2.740151 -0.365685 8 7 0 -3.515710 3.729785 0.759760 9 7 0 8.659678 0.910898 -1.678125 10 6 0 -1.554962 -0.206872 -0.135083 11 6 0 -0.884062 -1.560065 0.255051 12 6 0 -1.434266 0.798761 1.032665 13 6 0 -3.029954 -0.450569 -0.476177 14 6 0 -0.801535 -2.504379 -0.945374 15 6 0 0.479745 -1.381689 0.865182 16 6 0 -3.962326 -0.899079 0.459791 17 6 0 -3.507825 -0.232045 -1.769787 18 6 0 2.650985 -0.965542 1.052781 19 6 0 -5.296977 -1.122484 0.166600 20 6 0 -4.838914 -0.442351 -2.115227 21 6 0 -3.140163 2.632420 1.397433 22 6 0 2.402171 -1.304257 2.359828 23 6 0 -5.712407 -0.884562 -1.134655 24 6 0 3.947841 -0.566668 0.488030 25 6 0 -2.691189 3.746063 -0.312314 26 6 0 5.110772 -0.517904 1.271244 27 6 0 4.033816 -0.223807 -0.869050 28 6 0 6.322887 -0.138952 0.720175 29 6 0 5.241071 0.156662 -1.431941 30 6 0 6.395035 0.201291 -0.638407 31 6 0 7.643433 0.592492 -1.211596 32 1 0 -1.525317 -2.012124 1.017948 33 1 0 -0.377121 1.029844 1.187034 34 1 0 -1.850482 0.392197 1.954323 35 1 0 -0.146614 -2.086705 -1.711477 36 1 0 -1.792524 -2.664955 -1.377568 37 1 0 -0.401283 -3.472323 -0.632994 38 1 0 -1.066616 1.250625 -1.305536 39 1 0 -2.801693 0.105753 -2.519907 40 1 0 -5.984012 -1.469561 0.929071 41 1 0 -5.197450 -0.269592 -3.123654 42 1 0 -3.552849 2.246285 2.319168 43 1 0 3.084787 -1.344021 3.196603 44 1 0 -2.712588 4.514159 -1.073327 45 1 0 5.075968 -0.779030 2.323670 46 1 0 3.135659 -0.260184 -1.475028 47 1 0 7.215965 -0.105111 1.334868 48 1 0 5.296529 0.420074 -2.482853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596224 4.267137 6.292364 0.000000 5 N 5.057319 3.612351 6.180061 2.931923 0.000000 6 N 2.560017 5.332292 8.711795 3.122574 4.813846 7 N 5.913819 4.733429 6.521575 2.773214 1.349556 8 N 7.137517 4.961753 6.344000 4.780262 2.187893 9 N 9.346055 12.853739 15.787829 9.553875 11.120325 10 C 3.849571 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087568 6.363477 2.390091 3.835012 12 C 3.655241 2.960592 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917927 4.080685 6.375407 2.818342 5.020775 15 C 1.747011 4.142339 7.832170 3.016266 4.302256 16 C 5.222217 1.350345 3.589080 3.734581 3.465062 17 C 6.249063 3.613359 3.610212 2.745113 3.649696 18 C 2.535368 6.254172 9.968283 4.388137 5.656438 19 C 6.530145 2.332566 2.343219 4.864602 4.502730 20 C 7.395749 4.108254 2.353428 4.133873 4.647151 21 C 5.939212 3.806909 6.069613 4.199993 1.340827 22 C 1.710502 6.002139 10.143477 5.124967 5.859982 23 C 7.489819 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635063 11.128192 5.189113 6.620385 25 C 7.055323 5.363141 6.576575 4.013980 2.087973 26 C 4.698443 8.709050 12.423474 6.536553 7.700346 27 C 4.972833 8.081397 11.081638 4.940894 6.763984 28 C 6.072931 9.988323 13.529918 7.465474 8.732947 29 C 6.289789 9.444147 12.303417 6.110204 7.916147 30 C 6.761423 10.323638 13.480228 7.286162 8.833775 31 C 8.185746 11.715094 14.740666 8.513465 10.076043 32 H 2.767337 2.329969 6.071571 3.302965 4.099139 33 H 3.258774 3.891394 7.434638 2.590950 2.072422 34 H 3.393678 2.307502 6.344938 3.353590 2.058699 35 H 4.382845 4.941112 6.928959 2.531791 5.190699 36 H 4.786447 3.888605 5.438759 3.106252 5.164699 37 H 3.829638 4.586545 7.060119 3.847239 5.932807 38 H 5.193095 4.597708 6.379755 0.976568 2.439066 39 H 6.457733 4.491118 4.495504 2.324086 3.846813 40 H 6.933470 2.569963 2.608202 5.837234 5.206064 41 H 8.351480 5.192145 2.596894 4.754384 5.442305 42 H 5.844860 3.433860 6.097991 4.874747 2.130485 43 H 2.445343 6.812452 11.102922 6.169384 6.683886 44 H 7.989762 6.364069 7.067376 4.607797 3.129209 45 H 4.428954 8.668105 12.652729 7.015647 7.900132 46 H 4.904740 7.477763 10.168581 4.045331 6.161285 47 H 6.771440 10.836582 14.517398 8.493557 9.611194 48 H 7.113938 9.933204 12.431476 6.284735 8.260947 6 7 8 9 10 6 N 0.000000 7 N 5.093793 0.000000 8 N 6.965289 2.252688 0.000000 9 N 7.608567 10.732339 12.733007 0.000000 10 C 3.230984 2.969159 4.488044 10.390826 0.000000 11 C 2.494435 4.447391 5.929824 10.046183 1.559950 12 C 3.587294 2.425706 3.605244 10.452209 1.545800 13 C 4.669466 3.409330 4.386213 11.829867 1.533406 14 C 3.018702 5.376507 7.009923 10.085415 2.550052 15 C 1.298405 4.884402 6.488601 8.867675 2.553578 16 C 5.519588 4.296016 4.660024 12.929102 2.574573 17 C 5.495424 3.688847 4.700506 12.221409 2.546873 18 C 1.376535 5.988161 7.756293 6.861725 4.435831 19 C 6.849036 5.215018 5.202813 14.224129 3.864198 20 C 6.830133 4.713760 5.236710 13.573294 3.841973 21 C 6.059434 2.196954 1.323584 12.314989 3.594863 22 C 2.313965 6.459849 7.932409 7.769708 4.804970 23 C 7.391195 5.364042 5.450365 14.493994 4.329291 24 C 2.453225 6.715057 8.616144 5.392294 5.549646 25 C 6.403253 1.322767 1.352569 11.779039 4.116808 26 C 3.743573 7.843624 9.629158 4.830630 6.819569 27 C 2.828296 6.593034 8.676362 4.831227 5.636793 28 C 4.877500 8.717850 10.571976 3.509220 7.924430 29 C 4.213395 7.606972 9.708345 3.509466 6.928208 30 C 5.069972 8.615972 10.612635 2.590977 7.976365 31 C 6.464264 9.754341 11.758203 1.162663 9.295609 32 H 3.327768 4.959209 6.082585 10.933754 2.142264 33 H 2.973376 2.730968 4.162089 9.480876 2.159808 34 H 4.067932 3.300848 3.916562 11.132259 2.193589 35 H 2.788830 5.287392 7.161660 9.302553 2.828823 36 H 4.057094 5.499162 6.959183 11.051044 2.764485 37 H 3.250442 6.381110 7.969302 10.119581 3.498866 38 H 3.788917 1.921114 4.050894 9.739354 1.932030 39 H 5.268637 3.537996 4.939599 11.520411 2.709144 40 H 7.581024 6.051594 5.757984 15.063257 4.726869 41 H 7.571756 5.289485 5.822728 13.982242 4.712028 42 H 6.410528 3.226026 2.152651 12.919265 4.004107 43 H 3.358015 7.318708 8.674577 7.741256 5.824132 44 H 7.105984 2.102384 2.149524 11.944777 4.950609 45 H 4.108460 8.207499 9.828131 5.631447 7.095215 46 H 2.446427 5.910061 8.071855 5.650439 4.878548 47 H 5.844301 9.637780 11.410786 3.492092 8.893833 48 H 4.842047 7.791513 9.956118 3.492745 7.269664 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066615 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813407 4.486564 17 C 3.570397 3.635373 1.396259 3.628658 4.915838 18 C 3.672381 4.449994 5.905588 4.275574 2.218705 19 C 4.435439 4.400203 2.450311 4.832713 5.824579 20 C 4.744297 4.800125 2.441083 4.681980 6.168738 21 C 4.896117 2.530898 3.609347 6.111025 5.431400 22 C 3.910863 4.571904 6.187058 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174582 6.526043 24 C 4.938461 5.579257 7.045054 5.325969 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680424 8.326430 6.619279 4.728363 27 C 5.218688 5.878953 7.078319 5.346723 4.120639 28 C 7.360435 7.819871 9.434192 7.689388 5.975594 29 C 6.581059 7.144697 8.348177 6.620496 5.505771 30 C 7.542274 8.027915 9.448897 7.694511 6.305336 31 C 8.916430 9.353282 10.749419 8.998832 7.715492 32 H 1.094339 2.812398 2.633400 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149461 2.579400 34 H 2.762756 1.089947 2.829972 4.230684 3.124558 35 H 2.165274 4.185007 3.537874 1.091003 2.743819 36 H 2.170606 4.234961 2.692070 1.092994 3.440916 37 H 2.162968 4.699323 4.008178 1.093023 2.718729 38 H 3.220052 2.409674 2.727011 3.781539 3.745975 39 H 3.762001 3.869222 2.130359 3.645898 4.943597 40 H 5.145094 5.084899 3.426300 5.607357 6.464670 41 H 5.629057 5.707707 3.426358 5.391033 7.026957 42 H 5.086384 2.870332 3.919234 6.387156 5.615878 43 H 4.944812 5.449403 7.188715 5.797060 3.496168 44 H 6.481071 4.457969 5.010572 7.275188 6.979243 45 H 6.356977 6.821970 8.582133 6.943236 4.859594 46 H 4.565196 5.319221 6.248898 4.562723 3.713251 47 H 8.300200 8.702575 10.410479 8.673886 6.872183 48 H 7.043917 7.603017 8.609011 6.935607 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640176 6.814385 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286212 6.826530 4.501788 4.967771 22 C 6.654408 7.289130 1.372955 8.007507 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917199 7.797222 1.469654 9.267087 9.165122 25 C 4.877425 4.314680 7.252691 5.542764 5.040439 26 C 9.117284 9.143840 2.509713 10.483654 10.510478 27 C 8.133886 7.595245 2.481094 9.431006 8.962480 28 C 10.316550 10.141571 3.778457 11.674545 11.520301 29 C 9.454933 8.764041 3.760549 10.735082 10.120859 30 C 10.473385 9.976695 4.270776 11.794217 11.348872 31 C 11.819982 11.195624 5.699072 13.126111 12.557724 32 H 2.736681 3.856227 4.305582 3.967578 4.822955 33 H 4.135617 4.487367 3.628913 5.466149 5.742812 34 H 2.891524 4.123768 4.787424 4.167558 5.117464 35 H 4.548024 3.839389 4.089583 5.566250 4.988446 36 H 3.346975 3.002523 5.342225 4.128542 3.842473 37 H 4.527338 4.630584 4.294429 5.488981 5.574075 38 H 4.015313 2.893673 4.928855 5.069002 4.213312 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650578 1.083440 3.410888 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676720 4.781600 7.099797 4.361667 5.342900 43 H 7.572973 8.328509 2.219775 8.915378 9.581941 44 H 5.763284 4.862500 7.957096 6.323624 5.493069 45 H 9.229259 9.525602 2.744174 10.600420 10.868397 46 H 7.384653 6.650079 2.668756 8.634110 8.002303 47 H 11.240566 11.164885 4.653918 12.608473 12.543404 48 H 9.804372 8.857221 4.628125 11.028211 10.178709 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039550 8.844995 0.000000 24 C 7.829494 2.537077 9.800743 0.000000 25 C 2.089262 7.654305 5.589874 7.957193 0.000000 26 C 8.832803 3.023224 11.093422 1.402930 9.031039 27 C 8.047419 3.775618 9.772206 1.402359 7.829145 28 C 9.883749 4.406632 12.200190 2.424391 9.869799 29 C 9.185848 4.956929 11.006871 2.425270 8.778274 30 C 10.048634 5.215271 12.166162 2.801318 9.758648 31 C 11.280704 6.619936 13.437488 4.229631 10.842423 32 H 4.931888 4.210330 4.841159 5.685562 6.023750 33 H 3.201081 3.814176 6.125396 4.662912 3.870504 34 H 2.644239 4.596460 5.107482 6.057226 4.134350 35 H 6.395061 4.866627 5.723280 4.890082 6.515651 36 H 6.130166 5.780579 4.312110 6.390231 6.560756 37 H 6.992280 4.638626 5.929268 5.349243 7.579683 38 H 3.676275 5.656394 5.115819 5.627096 3.138939 39 H 4.673774 7.271873 3.372226 7.419976 4.258818 40 H 5.013291 8.508963 2.162165 9.982557 6.291777 41 H 5.752767 9.428327 2.144642 9.837117 5.505494 42 H 1.081205 6.933272 5.137586 8.217428 3.149046 43 H 7.602572 1.080620 9.816391 2.947119 8.460695 44 H 3.135031 8.473563 6.176476 8.521382 1.081467 45 H 8.944312 2.725135 11.329616 2.165027 9.367689 46 H 7.483591 4.041561 8.876597 2.146432 7.166176 47 H 10.712020 5.065679 13.185177 3.407463 10.756228 48 H 9.546144 5.899337 11.167649 3.408630 8.920598 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137002 8.074140 7.515956 8.388963 33 H 5.702595 5.025484 6.817194 6.259836 7.062636 34 H 7.053647 6.555597 8.283066 7.862085 8.645649 35 H 6.244827 4.653607 7.180606 5.842772 7.012815 36 H 7.699450 6.337510 8.754490 7.578650 8.706196 37 H 6.537389 5.502606 7.626066 6.756034 7.725633 38 H 6.922977 5.327182 7.787116 6.403096 7.564549 39 H 8.795958 7.039753 9.685864 8.116176 9.387704 40 H 11.140780 10.253878 12.380384 11.585399 12.589263 41 H 11.208757 9.502715 12.145379 10.583303 11.865239 42 H 9.154082 8.592064 10.284760 9.786233 10.577790 43 H 2.914463 4.322623 4.250903 5.322126 5.296511 44 H 9.592895 8.246454 10.320266 9.076181 10.086565 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788813 0.000000 33 H 8.382958 3.255843 0.000000 34 H 10.009874 2.600632 1.779359 0.000000 35 H 8.253048 3.058782 4.262321 4.741963 0.000000 36 H 9.983777 2.497215 4.715092 4.522282 1.776201 37 H 9.031885 2.474115 4.856191 4.871232 1.774238 38 H 8.735383 4.031689 2.595584 3.460928 3.485536 39 H 10.537991 4.316359 4.524811 4.583186 3.536930 40 H 13.947824 4.492464 6.144168 4.647941 6.436504 41 H 13.011051 5.802917 6.595919 6.117681 5.550414 42 H 11.855718 4.892658 3.584230 2.543385 6.828129 43 H 6.630502 5.142563 4.653860 5.377229 5.923072 44 H 11.074555 6.955243 4.764881 5.186566 7.110757 45 H 4.579416 6.841228 5.856633 7.034479 6.728134 46 H 4.595267 5.568565 4.592426 6.086678 3.763695 47 H 2.674670 8.952493 7.678862 9.101181 8.210633 48 H 2.674656 8.044176 6.784555 8.412435 6.042082 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982951 4.816764 0.000000 39 H 3.162307 4.703726 2.407472 0.000000 40 H 4.931340 6.133349 6.047616 4.950174 0.000000 41 H 4.514433 6.282045 4.762395 2.499009 4.299208 42 H 6.394128 7.165899 4.506792 5.344414 4.653003 43 H 6.815869 5.598943 6.650984 8.332526 9.348828 44 H 7.244222 8.325858 3.662485 4.640536 7.107511 45 H 8.026958 6.782033 7.417680 9.289813 11.168926 46 H 5.484470 4.851475 4.468824 6.039688 9.508453 47 H 9.750024 8.557631 8.798346 10.735791 13.276512 48 H 7.809848 7.144073 6.524224 8.104404 11.935767 41 42 43 44 45 41 H 0.000000 42 H 6.217609 0.000000 43 H 10.473562 7.597263 0.000000 44 H 5.767378 4.166331 9.282248 0.000000 45 H 11.639415 9.143798 2.246337 10.010946 0.000000 46 H 8.494631 8.087920 4.795981 7.560272 4.296988 47 H 13.190843 11.066402 4.697615 11.212191 2.451832 48 H 10.536121 10.232592 6.345081 9.104628 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964784434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2520 991. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2530 2083. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 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 0.000000435 -0.000002862 -0.000002107 2 9 0.000000263 -0.000002222 -0.000000709 3 9 -0.000000177 0.000001155 -0.000000194 4 8 -0.000000224 0.000001299 0.000000554 5 7 0.000000138 -0.000001144 0.000002740 6 7 -0.000000083 -0.000000196 -0.000001201 7 7 -0.000000303 0.000000230 0.000003511 8 7 0.000000014 -0.000001033 0.000004668 9 7 -0.000000358 0.000002459 0.000000014 10 6 0.000000028 -0.000000101 0.000000174 11 6 0.000000149 -0.000000290 -0.000001512 12 6 0.000000099 -0.000001275 0.000001198 13 6 -0.000000113 0.000000360 -0.000000134 14 6 0.000000043 0.000000989 -0.000002640 15 6 0.000000175 -0.000000994 -0.000001564 16 6 0.000000177 -0.000000800 -0.000000359 17 6 -0.000000150 0.000001754 0.000000437 18 6 0.000000249 -0.000001024 -0.000001285 19 6 0.000000094 -0.000000558 -0.000000429 20 6 -0.000000280 0.000002059 0.000000253 21 6 0.000000001 -0.000001757 0.000003427 22 6 0.000000459 -0.000002601 -0.000001655 23 6 -0.000000067 0.000000917 -0.000000163 24 6 0.000000168 -0.000000339 -0.000000986 25 6 -0.000000519 0.000000224 0.000004909 26 6 0.000000245 -0.000001102 -0.000001258 27 6 -0.000000157 0.000001235 -0.000000753 28 6 0.000000000 -0.000000430 -0.000000957 29 6 -0.000000114 0.000001974 -0.000000370 30 6 -0.000000048 0.000001134 -0.000000468 31 6 -0.000000148 0.000001890 -0.000000306 32 1 0.000000303 -0.000001297 -0.000001998 33 1 0.000000065 -0.000001385 0.000001336 34 1 0.000000233 -0.000002362 0.000000791 35 1 -0.000000097 0.000001928 -0.000002255 36 1 -0.000000011 0.000001429 -0.000002697 37 1 0.000000145 0.000000673 -0.000003814 38 1 -0.000000255 0.000001437 0.000001644 39 1 -0.000000339 0.000002651 0.000000604 40 1 0.000000215 -0.000001477 -0.000000751 41 1 -0.000000417 0.000003194 0.000000501 42 1 0.000000128 -0.000002912 0.000003229 43 1 0.000000552 -0.000003457 -0.000001844 44 1 -0.000000445 0.000000997 0.000005639 45 1 0.000000356 -0.000002354 -0.000001441 46 1 -0.000000225 0.000001870 -0.000000615 47 1 0.000000168 -0.000001065 -0.000001011 48 1 -0.000000374 0.000003181 -0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005639 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000042 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= -9.55D-12 DEPred=-5.79D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-2.88688627D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231678D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00008984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 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2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 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0.00001 0.00001 0.00023 D104 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13983 D105 3.14140 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D106 0.00079 -0.00000 0.00000 -0.00001 -0.00001 0.00078 D107 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00036 D110 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00001 -0.00001 3.13973 D112 -0.00106 0.00000 0.00000 -0.00001 -0.00001 -0.00107 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000574 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-2.236534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701432 2.561197 2 9 0 -3.564265 -1.136249 1.728169 3 9 0 -6.998739 -1.092908 -1.443893 4 8 0 -0.864809 0.296705 -1.249758 5 7 0 -2.135852 2.031930 0.742633 6 7 0 1.551012 -1.019921 0.226970 7 7 0 -1.833823 2.740120 -0.365766 8 7 0 -3.515625 3.729814 0.759689 9 7 0 8.659627 0.911051 -1.678079 10 6 0 -1.554956 -0.206899 -0.135099 11 6 0 -0.884072 -1.560093 0.255056 12 6 0 -1.434230 0.798758 1.032624 13 6 0 -3.029955 -0.450582 -0.476172 14 6 0 -0.801555 -2.504426 -0.945355 15 6 0 0.479736 -1.381725 0.865187 16 6 0 -3.962327 -0.899047 0.459818 17 6 0 -3.507835 -0.232087 -1.769783 18 6 0 2.650975 -0.965576 1.052789 19 6 0 -5.296985 -1.122437 0.166645 20 6 0 -4.838930 -0.442380 -2.115206 21 6 0 -3.140087 2.632457 1.397382 22 6 0 2.402168 -1.304327 2.359828 23 6 0 -5.712423 -0.884546 -1.134613 24 6 0 3.947824 -0.566672 0.488044 25 6 0 -2.691127 3.746050 -0.312402 26 6 0 5.110780 -0.518023 1.271229 27 6 0 4.033767 -0.223662 -0.869001 28 6 0 6.322885 -0.139032 0.720168 29 6 0 5.241013 0.156847 -1.431883 30 6 0 6.395001 0.201365 -0.638377 31 6 0 7.643390 0.592609 -1.211557 32 1 0 -1.525333 -2.012134 1.017960 33 1 0 -0.377079 1.029827 1.186975 34 1 0 -1.850440 0.392220 1.954297 35 1 0 -0.146626 -2.086771 -1.711462 36 1 0 -1.792544 -2.664996 -1.377548 37 1 0 -0.401315 -3.472371 -0.632960 38 1 0 -1.066605 1.250563 -1.305593 39 1 0 -2.801702 0.105676 -2.519920 40 1 0 -5.984019 -1.469480 0.929133 41 1 0 -5.197472 -0.269645 -3.123635 42 1 0 -3.552761 2.246354 2.319135 43 1 0 3.084787 -1.344102 3.196600 44 1 0 -2.712527 4.514127 -1.073433 45 1 0 5.076002 -0.779276 2.323624 46 1 0 3.135591 -0.259954 -1.474956 47 1 0 7.215982 -0.105281 1.334838 48 1 0 5.296446 0.420377 -2.482767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430767 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596257 4.267139 6.292362 0.000000 5 N 5.057366 3.612340 6.180063 2.931924 0.000000 6 N 2.560016 5.332278 8.711794 3.122566 4.813800 7 N 5.913873 4.733416 6.521566 2.773213 1.349556 8 N 7.137563 4.961742 6.344013 4.780266 2.187893 9 N 9.346055 12.853696 15.787816 9.553834 11.120188 10 C 3.849594 2.893576 5.668574 1.404417 2.473905 11 C 2.830285 3.087579 6.363478 2.390091 3.835012 12 C 3.655284 2.960588 6.377719 2.405321 1.448130 13 C 5.008300 2.369546 4.135253 2.417588 2.906505 14 C 3.917905 4.080712 6.375423 2.818332 5.020775 15 C 1.747011 4.142336 7.832169 3.016276 4.302251 16 C 5.222221 1.350345 3.589080 3.734581 3.465058 17 C 6.249071 3.613359 3.610212 2.745111 3.649705 18 C 2.535367 6.254157 9.968281 4.388144 5.656408 19 C 6.530143 2.332566 2.343219 4.864601 4.502727 20 C 7.395752 4.108254 2.353428 4.133871 4.647159 21 C 5.939254 3.806900 6.069628 4.199997 1.340827 22 C 1.710503 6.002131 10.143474 5.124993 5.859996 23 C 7.489818 3.587959 1.339283 4.990789 4.982142 24 C 3.975889 7.635039 11.128188 5.189105 6.620322 25 C 7.055376 5.363128 6.576573 4.013983 2.087974 26 C 4.698444 8.709042 12.423479 6.536575 7.700347 27 C 4.972831 8.081349 11.081619 4.940830 6.763819 28 C 6.072932 9.988306 13.529919 7.465482 8.732915 29 C 6.289787 9.444096 12.303397 6.110138 7.915970 30 C 6.761423 10.323601 13.480218 7.286132 8.833664 31 C 8.185746 11.715053 14.740655 8.513428 10.075916 32 H 2.767332 2.329982 6.071563 3.302964 4.099145 33 H 3.258833 3.891392 7.434640 2.590950 2.072422 34 H 3.393711 2.307498 6.344942 3.353590 2.058698 35 H 4.382826 4.941135 6.928984 2.531781 5.190693 36 H 4.786430 3.888643 5.438780 3.106235 5.164702 37 H 3.829600 4.586573 7.060132 3.847232 5.932807 38 H 5.193138 4.597704 6.379749 0.976568 2.439067 39 H 6.457744 4.491118 4.495504 2.324082 3.846825 40 H 6.933465 2.569963 2.608202 5.837233 5.206058 41 H 8.351482 5.192145 2.596894 4.754381 5.442315 42 H 5.844894 3.433857 6.098017 4.874753 2.130485 43 H 2.445344 6.812444 11.102918 6.169413 6.683907 44 H 7.989817 6.364054 7.067369 4.607799 3.129210 45 H 4.428956 8.668115 12.652744 7.015699 7.900206 46 H 4.904735 7.477699 10.168551 4.045217 6.161051 47 H 6.771442 10.836574 14.517406 8.493581 9.611201 48 H 7.113936 9.933140 12.431447 6.284637 8.260712 6 7 8 9 10 6 N 0.000000 7 N 5.093756 0.000000 8 N 6.965241 2.252688 0.000000 9 N 7.608566 10.732201 12.732828 0.000000 10 C 3.230965 2.969157 4.488048 10.390780 0.000000 11 C 2.494435 4.447390 5.929827 10.046181 1.559949 12 C 3.587247 2.425707 3.605244 10.452103 1.545800 13 C 4.669456 3.409325 4.386221 11.829833 1.533406 14 C 3.018720 5.376501 7.009929 10.085451 2.550051 15 C 1.298405 4.884404 6.488596 8.867673 2.553578 16 C 5.519578 4.296005 4.660024 12.929067 2.574574 17 C 5.495419 3.688847 4.700527 12.221386 2.546873 18 C 1.376535 5.988146 7.756259 6.861725 4.435823 19 C 6.849029 5.215006 5.202815 14.224102 3.864199 20 C 6.830132 4.713758 5.236732 13.573279 3.841973 21 C 6.059384 2.196953 1.323584 12.314826 3.594868 22 C 2.313965 6.459878 7.932421 7.769709 4.804981 23 C 7.391192 5.364034 5.450378 14.493975 4.329291 24 C 2.453223 6.715006 8.616070 5.392294 5.549625 25 C 6.403213 1.322767 1.352568 11.778875 4.116810 26 C 3.743571 7.843644 9.629157 4.830630 6.819574 27 C 2.828295 6.592864 8.676170 4.831228 5.636729 28 C 4.877498 8.717835 10.571935 3.509220 7.924423 29 C 4.213394 7.606787 9.708130 3.509466 6.928143 30 C 5.069970 8.615866 10.612495 2.590977 7.976327 31 C 6.464262 9.754216 11.758039 1.162663 9.295566 32 H 3.327769 4.959211 6.082593 10.933757 2.142264 33 H 2.973317 2.730972 4.162088 9.480753 2.159807 34 H 4.067884 3.300848 3.916562 11.132154 2.193588 35 H 2.788845 5.287382 7.161662 9.302587 2.828822 36 H 4.057107 5.499153 6.959194 11.051077 2.764484 37 H 3.250472 6.381106 7.969308 10.119650 3.498866 38 H 3.788900 1.921113 4.050898 9.739281 1.932030 39 H 5.268633 3.538003 4.939625 11.520390 2.709142 40 H 7.581017 6.051580 5.757980 15.063228 4.726869 41 H 7.571757 5.289486 5.822756 13.982234 4.712028 42 H 6.410476 3.226026 2.152651 12.919101 4.004115 43 H 3.358015 7.318746 8.674595 7.741256 5.824145 44 H 7.105949 2.102384 2.149524 11.944607 4.950609 45 H 4.108458 8.207597 9.828217 5.631447 7.095248 46 H 2.446425 5.909807 8.071590 5.650441 4.878449 47 H 5.844299 9.637807 11.410791 3.492092 8.893841 48 H 4.842046 7.791254 9.955827 3.492745 7.269576 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906168 3.870944 2.486006 0.000000 16 C 3.155085 3.098698 1.395176 3.813428 4.486561 17 C 3.570393 3.635377 1.396259 3.628658 4.915837 18 C 3.672381 4.449964 5.905583 4.275581 2.218705 19 C 4.435443 4.400203 2.450311 4.832735 5.824577 20 C 4.744294 4.800129 2.441083 4.681985 6.168737 21 C 4.896119 2.530898 3.609357 6.111032 5.431391 22 C 3.910864 4.571913 6.187062 4.756922 2.436326 23 C 5.069567 5.082653 2.795979 5.174597 6.526041 24 C 4.938461 5.579201 7.045041 5.325986 3.582483 25 C 5.634058 3.474969 4.213471 6.560455 6.142895 26 C 6.169016 6.680419 8.326435 6.619270 4.728363 27 C 5.218687 5.878819 7.078275 5.346779 4.120637 28 C 7.360433 7.819841 9.434189 7.689388 5.975592 29 C 6.581057 7.144558 8.348130 6.620552 5.505769 30 C 7.542272 8.027826 9.448870 7.694541 6.305334 31 C 8.916428 9.353183 10.749388 8.998865 7.715491 32 H 1.094339 2.812406 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149453 2.579392 34 H 2.762755 1.089947 2.829974 4.230686 3.124542 35 H 2.165274 4.184998 3.537887 1.091003 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440916 37 H 2.162968 4.699322 4.008184 1.093023 2.718730 38 H 3.220052 2.409675 2.727008 3.781530 3.745984 39 H 3.761992 3.869226 2.130358 3.645885 4.943597 40 H 5.145099 5.084898 3.426300 5.607384 6.464667 41 H 5.629052 5.707711 3.426358 5.391034 7.026956 42 H 5.086390 2.870334 3.919251 6.387170 5.615866 43 H 4.944813 5.449418 7.188721 5.797051 3.496168 44 H 6.481072 4.457969 5.010570 7.275185 6.979246 45 H 6.356975 6.822023 8.582159 6.943201 4.859593 46 H 4.565194 5.319032 6.248829 4.562811 3.713247 47 H 8.300198 8.702574 10.410486 8.673873 6.872183 48 H 7.043915 7.602838 8.608946 6.935685 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640166 6.814386 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286232 6.826491 4.501794 4.967793 22 C 6.654404 7.289137 1.372955 8.007502 8.555839 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917182 7.797216 1.469653 9.267074 9.165119 25 C 4.877418 4.314690 7.252669 5.542756 5.040447 26 C 9.117282 9.143852 2.509713 10.483653 10.510489 27 C 8.133844 7.595211 2.481094 9.430974 8.962456 28 C 10.316540 10.141576 3.778457 11.674538 11.520307 29 C 9.454889 8.764005 3.760549 10.735048 10.120833 30 C 10.473356 9.976679 4.270776 11.794195 11.348861 31 C 11.819949 11.195604 5.699072 13.126085 12.557711 32 H 2.736682 3.856215 4.305583 3.967575 4.822943 33 H 4.135617 4.487369 3.628877 5.466150 5.742814 34 H 2.891524 4.123772 4.787386 4.167560 5.117469 35 H 4.548046 3.839398 4.089588 5.566275 4.988462 36 H 3.347006 3.002518 5.342231 4.128574 3.842476 37 H 4.527357 4.630580 4.294443 5.489002 5.574076 38 H 4.015309 2.893670 4.928858 5.068996 4.213308 39 H 3.351918 1.084164 6.606324 3.866824 2.148129 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676731 4.781625 7.099751 4.361683 5.342930 43 H 7.572970 8.328517 2.219775 8.915372 9.581945 44 H 5.763273 4.862507 7.957080 6.323612 5.493073 45 H 9.229275 9.525631 2.744173 10.600433 10.868422 46 H 7.384594 6.650023 2.668755 8.634064 8.002261 47 H 11.240566 11.164900 4.653918 12.608474 12.543419 48 H 9.804314 8.857167 4.628125 11.028165 10.178669 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039565 8.844994 0.000000 24 C 7.829419 2.537078 9.800736 0.000000 25 C 2.089262 7.654330 5.589873 7.957133 0.000000 26 C 8.832793 3.023226 11.093427 1.402929 9.031055 27 C 8.047240 3.775617 9.772181 1.402359 7.828960 28 C 9.883704 4.406633 12.200190 2.424391 9.869775 29 C 9.185652 4.956928 11.006844 2.425270 8.778066 30 C 10.048504 5.215271 12.166148 2.801317 9.758523 31 C 11.280554 6.619937 13.437471 4.229631 10.842274 32 H 4.931898 4.210328 4.841151 5.685563 6.023755 33 H 3.201079 3.814193 6.125397 4.662843 3.870506 34 H 2.644240 4.596456 5.107485 6.057165 4.134350 35 H 6.395063 4.866618 5.723303 4.890097 6.515647 36 H 6.130181 5.780572 4.312130 6.390245 6.560754 37 H 6.992287 4.638611 5.929280 5.349275 7.579683 38 H 3.676279 5.656426 5.115813 5.627076 3.138941 39 H 4.673797 7.271885 3.372226 7.419973 4.258836 40 H 5.013291 8.508954 2.162165 9.982542 6.291764 41 H 5.752793 9.428333 2.144642 9.837118 5.505507 42 H 1.081205 6.933265 5.137611 8.217347 3.149046 43 H 7.602582 1.080620 9.816389 2.947119 8.460728 44 H 3.135031 8.473594 6.176471 8.521327 1.081467 45 H 8.944382 2.725138 11.329633 2.165027 9.367791 46 H 7.483348 4.041558 8.876559 2.146431 7.165908 47 H 10.712016 5.065681 13.185185 3.407462 10.756252 48 H 9.545885 5.899336 11.167611 3.408630 8.920308 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806945 6.137006 8.074139 7.515959 8.388964 33 H 5.702590 5.025319 6.817159 6.259670 7.062530 34 H 7.053631 6.555472 8.283028 7.861954 8.645559 35 H 6.244816 4.653665 7.180604 5.842828 7.012843 36 H 7.699441 6.337557 8.754490 7.578699 8.706222 37 H 6.537376 5.502706 7.626072 6.756136 7.725690 38 H 6.923004 5.327077 7.787121 6.402985 7.564494 39 H 8.795975 7.039718 9.685873 8.116139 9.387690 40 H 11.140774 10.253847 12.380373 11.585365 12.589240 41 H 11.208772 9.502697 12.145390 10.583284 11.865235 42 H 9.154061 8.591891 10.284704 9.786043 10.577657 43 H 2.914465 4.322622 4.250905 5.322125 5.296512 44 H 9.592920 8.246267 10.320250 9.075967 10.086440 45 H 1.084896 3.404088 2.129719 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409392 2.159078 48 H 3.873958 2.147880 3.409590 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382842 3.255854 0.000000 34 H 10.009775 2.600643 1.779359 0.000000 35 H 8.253080 3.058782 4.262304 4.741958 0.000000 36 H 9.983807 2.497217 4.715087 4.522291 1.776201 37 H 9.031950 2.474115 4.856186 4.871235 1.774238 38 H 8.735317 4.031690 2.595586 3.460929 3.485526 39 H 10.537972 4.316345 4.524812 4.583189 3.536928 40 H 13.947797 4.492465 6.144168 4.647942 6.436532 41 H 13.011044 5.802903 6.595922 6.117686 5.550426 42 H 11.855566 4.892672 3.584227 2.543386 6.828136 43 H 6.630503 5.142562 4.653885 5.377229 5.923062 44 H 11.074403 6.955246 4.764884 5.186566 7.110752 45 H 4.579417 6.841222 5.856698 7.034515 6.728098 46 H 4.595269 5.568570 4.592196 6.086511 3.763793 47 H 2.674669 8.952491 7.678861 9.101168 8.210618 48 H 2.674656 8.044182 6.784344 8.412271 6.042163 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982935 4.816757 0.000000 39 H 3.162283 4.703711 2.407471 0.000000 40 H 4.931379 6.133375 6.047610 4.950174 0.000000 41 H 4.514428 6.282041 4.762391 2.499010 4.299208 42 H 6.394153 7.165911 4.506797 5.344440 4.653014 43 H 6.815861 5.598925 6.651021 8.332539 9.348816 44 H 7.244216 8.325856 3.662486 4.640551 7.107495 45 H 8.026926 6.781972 7.417755 9.289848 11.168932 46 H 5.484545 4.851627 4.468646 6.039626 9.508411 47 H 9.750012 8.557613 8.798377 10.735812 13.276508 48 H 7.809918 7.144211 6.524061 8.104346 11.935724 41 42 43 44 45 41 H 0.000000 42 H 6.217642 0.000000 43 H 10.473569 7.597260 0.000000 44 H 5.767387 4.166331 9.282289 0.000000 45 H 11.639443 9.143851 2.246342 10.011059 0.000000 46 H 8.494597 8.087692 4.795977 7.559997 4.296988 47 H 13.190862 11.066384 4.697618 11.212226 2.451833 48 H 10.536088 10.232346 6.345079 9.104321 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760301 0.0623271 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3981056287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 0.000004 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 600. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1133. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2378 2240. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 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 0.000000585 -0.000002979 -0.000001753 2 9 0.000000404 -0.000002221 -0.000000794 3 9 -0.000000110 0.000001161 -0.000000198 4 8 -0.000000131 0.000001507 0.000000552 5 7 -0.000000070 -0.000000958 0.000002442 6 7 0.000000172 -0.000000171 -0.000001443 7 7 -0.000000139 0.000000279 0.000003483 8 7 -0.000000424 -0.000001082 0.000004865 9 7 -0.000000152 0.000002513 -0.000000110 10 6 -0.000000136 0.000000216 -0.000000037 11 6 0.000000181 -0.000000448 -0.000001492 12 6 0.000000010 -0.000001380 0.000001302 13 6 0.000000051 0.000000241 0.000000318 14 6 0.000000023 0.000001061 -0.000002605 15 6 0.000000119 -0.000000958 -0.000001498 16 6 0.000000129 -0.000000797 -0.000000437 17 6 -0.000000323 0.000001747 0.000000171 18 6 0.000000347 -0.000001082 -0.000001342 19 6 0.000000120 -0.000000581 -0.000000430 20 6 -0.000000184 0.000002122 0.000000202 21 6 0.000000011 -0.000001776 0.000003769 22 6 0.000000241 -0.000002488 -0.000001773 23 6 -0.000000169 0.000000867 -0.000000067 24 6 -0.000000021 -0.000000301 -0.000001128 25 6 -0.000000070 -0.000000007 0.000004744 26 6 0.000000236 -0.000001175 -0.000001038 27 6 -0.000000069 0.000001238 -0.000000630 28 6 0.000000282 -0.000000419 -0.000000786 29 6 -0.000000343 0.000001978 -0.000000658 30 6 -0.000000186 0.000001120 -0.000000467 31 6 -0.000000309 0.000001820 -0.000000170 32 1 0.000000202 -0.000001240 -0.000002010 33 1 0.000000066 -0.000001402 0.000001322 34 1 0.000000265 -0.000002358 0.000000810 35 1 -0.000000102 0.000001884 -0.000002270 36 1 -0.000000017 0.000001427 -0.000002694 37 1 0.000000130 0.000000677 -0.000003781 38 1 -0.000000256 0.000001318 0.000001706 39 1 -0.000000416 0.000002678 0.000000593 40 1 0.000000204 -0.000001478 -0.000000763 41 1 -0.000000402 0.000003201 0.000000491 42 1 0.000000207 -0.000002952 0.000003137 43 1 0.000000414 -0.000003493 -0.000001840 44 1 -0.000000439 0.000001006 0.000005622 45 1 0.000000437 -0.000002267 -0.000001567 46 1 -0.000000161 0.000001862 -0.000000651 47 1 0.000000166 -0.000001065 -0.000000974 48 1 -0.000000375 0.000003152 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001527 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 0.000000064 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -3.23D-11 DEPred=-2.24D-11 R= 1.44D+00 Trust test= 1.44D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-4.32584499D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41959 0.58041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 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A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 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2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09885 0.00000 -0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00703 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 -0.00000 0.00001 0.00000 0.00001 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 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0.00000 -0.00000 0.00515 D25 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 -0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 -0.00001 0.00000 -0.00001 -0.92398 D31 1.24453 -0.00000 -0.00001 0.00000 -0.00001 1.24452 D32 -2.99042 -0.00000 -0.00001 0.00000 -0.00001 -2.99043 D33 -2.99450 -0.00000 -0.00001 0.00000 -0.00001 -2.99451 D34 -0.82600 -0.00000 -0.00001 0.00000 -0.00001 -0.82601 D35 1.22224 -0.00000 -0.00001 0.00000 -0.00001 1.22223 D36 1.17263 0.00000 -0.00001 0.00000 -0.00000 1.17263 D37 -2.94205 0.00000 -0.00001 0.00000 -0.00000 -2.94206 D38 -0.89381 0.00000 -0.00001 0.00000 -0.00000 -0.89382 D39 1.16669 -0.00000 -0.00000 0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 -0.00000 -0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 -0.00000 0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 -0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 -0.00000 0.00000 -0.00000 -3.09561 D49 0.04996 0.00000 -0.00000 0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 -0.00000 1.12695 D51 -2.01066 -0.00000 -0.00001 0.00000 -0.00000 -2.01067 D52 -0.98605 -0.00000 -0.00000 0.00000 -0.00000 -0.98606 D53 2.15952 0.00000 -0.00000 0.00000 -0.00000 2.15951 D54 1.12690 0.00000 -0.00000 0.00000 0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 -0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 -0.00000 0.00000 -0.00000 3.11140 D59 1.02267 0.00000 -0.00000 0.00000 0.00000 1.02267 D60 -3.11721 -0.00000 -0.00000 0.00000 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0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13859 -0.00000 -0.00001 -0.00000 -0.00001 3.13858 D87 -3.14017 0.00000 0.00001 -0.00000 0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11883 -0.00000 -0.00005 -0.00001 -0.00006 -3.11889 D90 0.02301 -0.00000 -0.00005 -0.00001 -0.00006 0.02295 D91 0.02162 -0.00000 -0.00006 -0.00001 -0.00006 0.02156 D92 -3.11973 -0.00000 -0.00006 -0.00001 -0.00006 -3.11979 D93 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 0.00201 -0.00000 -0.00001 -0.00000 -0.00001 0.00200 D103 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13983 -0.00000 -0.00001 -0.00000 -0.00001 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D106 0.00078 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00036 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00001 0.00000 0.00001 3.13973 D112 -0.00107 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000045 0.000004 NO Predicted change in Energy=-1.944267D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701412 2.561193 2 9 0 -3.564265 -1.136275 1.728156 3 9 0 -6.998733 -1.092914 -1.443913 4 8 0 -0.864809 0.296730 -1.249746 5 7 0 -2.135869 2.031928 0.742658 6 7 0 1.551016 -1.019916 0.226963 7 7 0 -1.833838 2.740131 -0.365731 8 7 0 -3.515654 3.729803 0.759725 9 7 0 8.659647 0.910995 -1.678093 10 6 0 -1.554959 -0.206888 -0.135094 11 6 0 -0.884069 -1.560083 0.255049 12 6 0 -1.434242 0.798757 1.032640 13 6 0 -3.029955 -0.450575 -0.476175 14 6 0 -0.801549 -2.504407 -0.945369 15 6 0 0.479739 -1.381715 0.865181 16 6 0 -3.962326 -0.899059 0.459807 17 6 0 -3.507833 -0.232067 -1.769784 18 6 0 2.650978 -0.965566 1.052784 19 6 0 -5.296981 -1.122454 0.166629 20 6 0 -4.838926 -0.442364 -2.115212 21 6 0 -3.140111 2.632441 1.397408 22 6 0 2.402169 -1.304308 2.359824 23 6 0 -5.712418 -0.884548 -1.134627 24 6 0 3.947830 -0.566671 0.488038 25 6 0 -2.691149 3.746055 -0.312361 26 6 0 5.110770 -0.517952 1.271241 27 6 0 4.033791 -0.223742 -0.869026 28 6 0 6.322880 -0.138975 0.720178 29 6 0 5.241041 0.156752 -1.431910 30 6 0 6.395014 0.201338 -0.638387 31 6 0 7.643407 0.592566 -1.211569 32 1 0 -1.525328 -2.012132 1.017950 33 1 0 -0.377093 1.029830 1.186997 34 1 0 -1.850453 0.392208 1.954307 35 1 0 -0.146622 -2.086744 -1.711473 36 1 0 -1.792538 -2.664977 -1.377563 37 1 0 -0.401306 -3.472353 -0.632981 38 1 0 -1.066610 1.250589 -1.305571 39 1 0 -2.801702 0.105711 -2.519915 40 1 0 -5.984015 -1.469511 0.929111 41 1 0 -5.197467 -0.269617 -3.123640 42 1 0 -3.552788 2.246325 2.319155 43 1 0 3.084786 -1.344084 3.196597 44 1 0 -2.712550 4.514141 -1.073385 45 1 0 5.075978 -0.779134 2.323653 46 1 0 3.135627 -0.260087 -1.474996 47 1 0 7.215965 -0.105169 1.334862 48 1 0 5.296488 0.420217 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057350 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122569 4.813816 7 N 5.913855 4.733420 6.521568 2.773212 1.349556 8 N 7.137547 4.961747 6.344010 4.780265 2.187893 9 N 9.346056 12.853710 15.787823 9.553851 11.120238 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390091 3.835012 12 C 3.655269 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388142 5.656417 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939239 3.806905 6.069624 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124984 5.859990 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635045 11.128190 5.189109 6.620344 25 C 7.055357 5.363132 6.576574 4.013981 2.087973 26 C 4.698444 8.709038 12.423474 6.536561 7.700330 27 C 4.972832 8.081369 11.081631 4.940863 6.763896 28 C 6.072932 9.988306 13.529917 7.465475 8.732912 29 C 6.289788 9.444117 12.303409 6.110171 7.916049 30 C 6.761423 10.323613 13.480224 7.286144 8.833704 31 C 8.185746 11.715067 14.740661 8.513443 10.075962 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258813 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307500 6.344941 3.353590 2.058699 35 H 4.382833 4.941126 6.928976 2.531786 5.190696 36 H 4.786436 3.888629 5.438772 3.106240 5.164700 37 H 3.829613 4.586560 7.060126 3.847235 5.932807 38 H 5.193124 4.597705 6.379752 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844881 3.433860 6.098011 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169404 6.683900 44 H 7.989798 6.364059 7.067370 4.607797 3.129209 45 H 4.428956 8.668101 12.652733 7.015670 7.900149 46 H 4.904738 7.477730 10.168570 4.045278 6.161168 47 H 6.771442 10.836568 14.517399 8.493564 9.611175 48 H 7.113937 9.933169 12.431465 6.284686 8.260822 6 7 8 9 10 6 N 0.000000 7 N 5.093769 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608566 10.732253 12.732894 0.000000 10 C 3.230972 2.969157 4.488047 10.390797 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559950 12 C 3.587263 2.425707 3.605244 10.452142 1.545800 13 C 4.669459 3.409326 4.386218 11.829847 1.533406 14 C 3.018714 5.376503 7.009927 10.085439 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519580 4.296008 4.660025 12.929080 2.574573 17 C 5.495422 3.688846 4.700520 12.221398 2.546873 18 C 1.376535 5.988151 7.756270 6.861725 4.435826 19 C 6.849031 5.215010 5.202815 14.224113 3.864199 20 C 6.830133 4.713758 5.236725 13.573287 3.841973 21 C 6.059401 2.196954 1.323584 12.314884 3.594867 22 C 2.313965 6.459868 7.932415 7.769709 4.804977 23 C 7.391193 5.364036 5.450374 14.493984 4.329291 24 C 2.453224 6.715024 8.616095 5.392294 5.549633 25 C 6.403227 1.322767 1.352568 11.778937 4.116809 26 C 3.743573 7.843620 9.629136 4.830630 6.819566 27 C 2.828295 6.592945 8.676259 4.831227 5.636760 28 C 4.877499 8.717826 10.571932 3.509220 7.924420 29 C 4.213394 7.606872 9.708226 3.509466 6.928173 30 C 5.069971 8.615906 10.612546 2.590977 7.976342 31 C 6.464263 9.754263 11.758099 1.162663 9.295583 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973337 2.730971 4.162088 9.480797 2.159808 34 H 4.067900 3.300848 3.916562 11.132191 2.193589 35 H 2.788841 5.287386 7.161663 9.302576 2.828823 36 H 4.057103 5.499155 6.959191 11.051066 2.764484 37 H 3.250463 6.381107 7.969306 10.119627 3.498866 38 H 3.788907 1.921113 4.050897 9.739310 1.932030 39 H 5.268636 3.538000 4.939616 11.520402 2.709143 40 H 7.581019 6.051584 5.757982 15.063239 4.726869 41 H 7.571758 5.289485 5.822747 13.982241 4.712028 42 H 6.410493 3.226026 2.152651 12.919159 4.004112 43 H 3.358015 7.318734 8.674588 7.741257 5.824141 44 H 7.105961 2.102384 2.149524 11.944672 4.950608 45 H 4.108460 8.207532 9.828150 5.631447 7.095226 46 H 2.446425 5.909937 8.071724 5.650440 4.878500 47 H 5.844300 9.637774 11.410759 3.492092 8.893830 48 H 4.842046 7.791378 9.955965 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431394 22 C 3.910863 4.571909 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579219 7.045046 5.325981 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680408 8.326429 6.619281 4.728364 27 C 5.218687 5.878880 7.078297 5.346753 4.120638 28 C 7.360435 7.819841 9.434186 7.689395 5.975593 29 C 6.581058 7.144619 8.348153 6.620527 5.505770 30 C 7.542273 8.027858 9.448881 7.694531 6.305335 31 C 8.916429 9.353219 10.749400 8.998854 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781533 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615870 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821981 8.582141 6.943226 4.859594 46 H 4.565195 5.319125 6.248866 4.562766 3.713249 47 H 8.300200 8.702557 10.410477 8.673887 6.872183 48 H 7.043916 7.602921 8.608979 6.935648 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286226 6.826503 4.501793 4.967786 22 C 6.654403 7.289135 1.372955 8.007502 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797220 1.469654 9.267078 9.165122 25 C 4.877420 4.314686 7.252676 5.542759 5.040444 26 C 9.117278 9.143844 2.509714 10.483649 10.510483 27 C 8.133864 7.595231 2.481094 9.430990 8.962471 28 C 10.316539 10.141572 3.778457 11.674537 11.520304 29 C 9.454909 8.764025 3.760549 10.735064 10.120849 30 C 10.473367 9.976687 4.270777 11.794204 11.348867 31 C 11.819961 11.195614 5.699072 13.126095 12.557719 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123771 4.787398 4.167559 5.117467 35 H 4.548038 3.839397 4.089587 5.566267 4.988458 36 H 3.346994 3.002520 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488993 5.574075 38 H 4.015310 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781618 7.099764 4.361680 5.342921 43 H 7.572969 8.328515 2.219775 8.915372 9.581943 44 H 5.763276 4.862503 7.957085 6.323616 5.493070 45 H 9.229261 9.525614 2.744174 10.600420 10.868407 46 H 7.384625 6.650056 2.668756 8.634089 8.002288 47 H 11.240559 11.164890 4.653918 12.608468 12.543409 48 H 9.804342 8.857197 4.628125 11.028189 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829444 2.537078 9.800739 0.000000 25 C 2.089262 7.654321 5.589873 7.957153 0.000000 26 C 8.832777 3.023226 11.093422 1.402929 9.031030 27 C 8.047322 3.775617 9.772195 1.402359 7.829047 28 C 9.883703 4.406633 12.200187 2.424391 9.869767 29 C 9.185738 4.956929 11.006859 2.425270 8.778161 30 C 10.048550 5.215271 12.166155 2.801318 9.758569 31 C 11.280608 6.619937 13.437479 4.229631 10.842329 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814186 6.125397 4.662866 3.870505 34 H 2.644239 4.596455 5.107484 6.057185 4.134350 35 H 6.395063 4.866621 5.723296 4.890093 6.515649 36 H 6.130176 5.780575 4.312123 6.390241 6.560754 37 H 6.992285 4.638617 5.929274 5.349266 7.579683 38 H 3.676278 5.656416 5.115815 5.627084 3.138940 39 H 4.673789 7.271882 3.372226 7.419977 4.258829 40 H 5.013293 8.508955 2.162165 9.982546 6.291769 41 H 5.752785 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933265 5.137604 8.217373 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460717 44 H 3.135031 8.473583 6.176472 8.521347 1.081467 45 H 8.944322 2.725137 11.329621 2.165027 9.367720 46 H 7.483469 4.041559 8.876582 2.146432 7.166045 47 H 10.711990 5.065680 13.185177 3.407462 10.756216 48 H 9.546006 5.899337 11.167633 3.408631 8.920448 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702576 5.025393 6.817159 6.259742 7.062567 34 H 7.053624 6.555527 8.283031 7.862010 8.645590 35 H 6.244827 4.653638 7.180612 5.842803 7.012834 36 H 7.699451 6.337535 8.754497 7.578677 8.706214 37 H 6.537395 5.502660 7.626081 6.756091 7.725671 38 H 6.922985 5.327130 7.787111 6.403038 7.564516 39 H 8.795967 7.039740 9.685869 8.116161 9.387698 40 H 11.140771 10.253862 12.380373 11.585380 12.589248 41 H 11.208765 9.502711 12.145386 10.583298 11.865240 42 H 9.154048 8.591968 10.284707 9.786124 10.577703 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592891 8.246358 10.320239 9.076066 10.086487 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382883 3.255850 0.000000 34 H 10.009810 2.600639 1.779359 0.000000 35 H 8.253070 3.058782 4.262310 4.741961 0.000000 36 H 9.983797 2.497216 4.715088 4.522288 1.776201 37 H 9.031928 2.474114 4.856188 4.871233 1.774238 38 H 8.735343 4.031689 2.595585 3.460929 3.485531 39 H 10.537983 4.316350 4.524812 4.583189 3.536932 40 H 13.947806 4.492463 6.144168 4.647941 6.436523 41 H 13.011050 5.802907 6.595921 6.117684 5.550424 42 H 11.855619 4.892667 3.584227 2.543385 6.828135 43 H 6.630503 5.142562 4.653876 5.377228 5.923065 44 H 11.074461 6.955244 4.764883 5.186565 7.110754 45 H 4.579416 6.841227 5.856647 7.034480 6.728123 46 H 4.595268 5.568567 4.592308 6.086592 3.763743 47 H 2.674669 8.952493 7.678842 9.101155 8.210632 48 H 2.674656 8.044179 6.784440 8.412346 6.042124 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162292 4.703717 2.407472 0.000000 40 H 4.931365 6.133364 6.047613 4.950174 0.000000 41 H 4.514429 6.282043 4.762393 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344432 4.653012 43 H 6.815863 5.598931 6.651010 8.332536 9.348817 44 H 7.244217 8.325856 3.662485 4.640544 7.107500 45 H 8.026950 6.782017 7.417710 9.289830 11.168922 46 H 5.484506 4.851550 4.468740 6.039663 9.508434 47 H 9.750025 8.557636 8.798353 10.735801 13.276503 48 H 7.809884 7.144146 6.524142 8.104379 11.935746 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473567 7.597258 0.000000 44 H 5.767383 4.166331 9.282276 0.000000 45 H 11.639428 9.143797 2.246341 10.010984 0.000000 46 H 8.494621 8.087804 4.795980 7.560139 4.296988 47 H 13.190852 11.066363 4.697617 11.212184 2.451832 48 H 10.536111 10.232459 6.345081 9.104470 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974605338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1016. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2412 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1016. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1472 484. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000462 -0.000002911 -0.000001882 2 9 0.000000323 -0.000002234 -0.000000672 3 9 -0.000000097 0.000001169 -0.000000186 4 8 -0.000000194 0.000001364 0.000000566 5 7 -0.000000180 -0.000000915 0.000002767 6 7 0.000000117 -0.000000158 -0.000001303 7 7 -0.000000230 0.000000229 0.000003500 8 7 -0.000000184 -0.000001166 0.000004929 9 7 -0.000000212 0.000002505 -0.000000067 10 6 -0.000000017 0.000000075 0.000000061 11 6 0.000000137 -0.000000398 -0.000001550 12 6 0.000000067 -0.000001261 0.000001212 13 6 -0.000000013 0.000000299 0.000000052 14 6 0.000000028 0.000001011 -0.000002639 15 6 0.000000237 -0.000000973 -0.000001529 16 6 0.000000065 -0.000000803 -0.000000452 17 6 -0.000000241 0.000001764 0.000000294 18 6 0.000000154 -0.000001069 -0.000001372 19 6 0.000000099 -0.000000552 -0.000000477 20 6 -0.000000268 0.000002067 0.000000266 21 6 0.000000092 -0.000001944 0.000003572 22 6 0.000000375 -0.000002550 -0.000001686 23 6 -0.000000108 0.000000881 -0.000000085 24 6 0.000000052 -0.000000301 -0.000001174 25 6 -0.000000226 0.000000205 0.000004627 26 6 0.000000272 -0.000001157 -0.000001108 27 6 -0.000000027 0.000001289 -0.000000748 28 6 0.000000204 -0.000000369 -0.000001137 29 6 -0.000000072 0.000001984 -0.000000291 30 6 -0.000000028 0.000001174 -0.000000636 31 6 -0.000000600 0.000001736 -0.000000061 32 1 0.000000266 -0.000001280 -0.000001983 33 1 0.000000098 -0.000001413 0.000001334 34 1 0.000000244 -0.000002373 0.000000799 35 1 -0.000000095 0.000001921 -0.000002256 36 1 -0.000000016 0.000001432 -0.000002690 37 1 0.000000141 0.000000671 -0.000003797 38 1 -0.000000268 0.000001377 0.000001687 39 1 -0.000000350 0.000002669 0.000000605 40 1 0.000000225 -0.000001471 -0.000000764 41 1 -0.000000406 0.000003196 0.000000500 42 1 0.000000185 -0.000002877 0.000003099 43 1 0.000000526 -0.000003467 -0.000001839 44 1 -0.000000454 0.000001037 0.000005616 45 1 0.000000345 -0.000002368 -0.000001452 46 1 -0.000000189 0.000001885 -0.000000600 47 1 0.000000158 -0.000001096 -0.000000978 48 1 -0.000000399 0.000003166 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000361 RMS 0.000000044 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= 2.46D-11 DEPred=-1.94D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-3.15087793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35972 0.64028 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 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-3.14142 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.086833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701413 2.561200 2 9 0 -3.564266 -1.136265 1.728160 3 9 0 -6.998732 -1.092917 -1.443911 4 8 0 -0.864807 0.296721 -1.249747 5 7 0 -2.135865 2.031930 0.742647 6 7 0 1.551015 -1.019918 0.226968 7 7 0 -1.833831 2.740128 -0.365744 8 7 0 -3.515648 3.729806 0.759703 9 7 0 8.659637 0.911014 -1.678094 10 6 0 -1.554957 -0.206891 -0.135094 11 6 0 -0.884070 -1.560085 0.255057 12 6 0 -1.434240 0.798760 1.032636 13 6 0 -3.029954 -0.450578 -0.476174 14 6 0 -0.801551 -2.504415 -0.945356 15 6 0 0.479738 -1.381716 0.865188 16 6 0 -3.962326 -0.899056 0.459810 17 6 0 -3.507831 -0.232076 -1.769785 18 6 0 2.650977 -0.965568 1.052788 19 6 0 -5.296981 -1.122450 0.166632 20 6 0 -4.838925 -0.442373 -2.115212 21 6 0 -3.140108 2.632447 1.397392 22 6 0 2.402169 -1.304310 2.359829 23 6 0 -5.712417 -0.884551 -1.134625 24 6 0 3.947829 -0.566672 0.488040 25 6 0 -2.691141 3.746053 -0.312381 26 6 0 5.110779 -0.517998 1.271231 27 6 0 4.033777 -0.223695 -0.869012 28 6 0 6.322886 -0.139016 0.720167 29 6 0 5.241025 0.156805 -1.431897 30 6 0 6.395009 0.201347 -0.638386 31 6 0 7.643399 0.592581 -1.211569 32 1 0 -1.525330 -2.012129 1.017960 33 1 0 -0.377090 1.029832 1.186992 34 1 0 -1.850452 0.392215 1.954304 35 1 0 -0.146623 -2.086758 -1.711463 36 1 0 -1.792541 -2.664986 -1.377549 37 1 0 -0.401310 -3.472360 -0.632963 38 1 0 -1.066606 1.250580 -1.305577 39 1 0 -2.801699 0.105698 -2.519917 40 1 0 -5.984016 -1.469502 0.929115 41 1 0 -5.197465 -0.269631 -3.123641 42 1 0 -3.552787 2.246336 2.319140 43 1 0 3.084787 -1.344082 3.196602 44 1 0 -2.712540 4.514135 -1.073408 45 1 0 5.075997 -0.779222 2.323633 46 1 0 3.135605 -0.260005 -1.474972 47 1 0 7.215980 -0.105245 1.334842 48 1 0 5.296462 0.420309 -2.482787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430766 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596249 4.267138 6.292363 0.000000 5 N 5.057356 3.612344 6.180063 2.931923 0.000000 6 N 2.560017 5.332280 8.711793 3.122567 4.813812 7 N 5.913860 4.733420 6.521571 2.773213 1.349556 8 N 7.137554 4.961746 6.344009 4.780264 2.187893 9 N 9.346056 12.853704 15.787815 9.553840 11.120220 10 C 3.849589 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835011 12 C 3.655275 2.960589 6.377719 2.405321 1.448130 13 C 5.008299 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080700 6.375417 2.818337 5.020775 15 C 1.747011 4.142335 7.832168 3.016273 4.302253 16 C 5.222221 1.350345 3.589080 3.734581 3.465060 17 C 6.249071 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388141 5.656416 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395752 4.108254 2.353428 4.133872 4.647157 21 C 5.939247 3.806903 6.069623 4.199995 1.340827 22 C 1.710503 6.002133 10.143474 5.124985 5.859994 23 C 7.489819 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635044 11.128188 5.189105 6.620339 25 C 7.055364 5.363132 6.576575 4.013981 2.087973 26 C 4.698445 8.709044 12.423478 6.536569 7.700350 27 C 4.972831 8.081358 11.081621 4.940842 6.763858 28 C 6.072933 9.988310 13.529918 7.465478 8.732925 29 C 6.289788 9.444106 12.303398 6.110150 7.916011 30 C 6.761423 10.323609 13.480218 7.286136 8.833691 31 C 8.185746 11.715062 14.740654 8.513434 10.075946 32 H 2.767333 2.329975 6.071564 3.302965 4.099142 33 H 3.258819 3.891392 7.434639 2.590950 2.072422 34 H 3.393706 2.307499 6.344941 3.353590 2.058699 35 H 4.382831 4.941126 6.928975 2.531786 5.190696 36 H 4.786434 3.888628 5.438771 3.106241 5.164700 37 H 3.829608 4.586560 7.060125 3.847236 5.932807 38 H 5.193127 4.597705 6.379752 0.976568 2.439066 39 H 6.457743 4.491118 4.495504 2.324085 3.846821 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351483 5.192145 2.596894 4.754383 5.442312 42 H 5.844889 3.433857 6.098007 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169405 6.683904 44 H 7.989804 6.364059 7.067373 4.607797 3.129209 45 H 4.428957 8.668115 12.652742 7.015686 7.900193 46 H 4.904736 7.477711 10.168554 4.045240 6.161104 47 H 6.771443 10.836577 14.517403 8.493574 9.611203 48 H 7.113936 9.933152 12.431449 6.284656 8.260765 6 7 8 9 10 6 N 0.000000 7 N 5.093764 0.000000 8 N 6.965254 2.252688 0.000000 9 N 7.608565 10.732231 12.732871 0.000000 10 C 3.230970 2.969157 4.488046 10.390789 0.000000 11 C 2.494435 4.447390 5.929825 10.046180 1.559950 12 C 3.587260 2.425707 3.605244 10.452129 1.545800 13 C 4.669457 3.409327 4.386217 11.829838 1.533406 14 C 3.018716 5.376504 7.009926 10.085442 2.550052 15 C 1.298405 4.884403 6.488598 8.867673 2.553579 16 C 5.519579 4.296009 4.660024 12.929073 2.574573 17 C 5.495420 3.688848 4.700519 12.221388 2.546873 18 C 1.376535 5.988149 7.756269 6.861725 4.435825 19 C 6.849030 5.215012 5.202814 14.224106 3.864199 20 C 6.830131 4.713760 5.236724 13.573279 3.841973 21 C 6.059397 2.196954 1.323584 12.314866 3.594866 22 C 2.313965 6.459870 7.932420 7.769709 4.804979 23 C 7.391191 5.364039 5.450373 14.493977 4.329291 24 C 2.453224 6.715018 8.616090 5.392294 5.549630 25 C 6.403223 1.322767 1.352569 11.778912 4.116809 26 C 3.743572 7.843640 9.629161 4.830629 6.819574 27 C 2.828295 6.592901 8.676215 4.831227 5.636743 28 C 4.877498 8.717839 10.571949 3.509220 7.924424 29 C 4.213393 7.606827 9.708180 3.509466 6.928156 30 C 5.069970 8.615889 10.612530 2.590977 7.976335 31 C 6.464262 9.754243 11.758079 1.162663 9.295575 32 H 3.327769 4.959210 6.082588 10.933756 2.142264 33 H 2.973333 2.730970 4.162089 9.480784 2.159807 34 H 4.067897 3.300848 3.916563 11.132180 2.193589 35 H 2.788842 5.287387 7.161662 9.302579 2.828824 36 H 4.057104 5.499156 6.959189 11.051069 2.764484 37 H 3.250466 6.381107 7.969305 10.119635 3.498866 38 H 3.788903 1.921113 4.050896 9.739295 1.932030 39 H 5.268634 3.538001 4.939615 11.520391 2.709143 40 H 7.581018 6.051586 5.757981 15.063233 4.726869 41 H 7.571756 5.289487 5.822746 13.982231 4.712028 42 H 6.410490 3.226026 2.152651 12.919143 4.004111 43 H 3.358015 7.318736 8.674593 7.741258 5.824142 44 H 7.105956 2.102384 2.149524 11.944644 4.950608 45 H 4.108459 8.207576 9.828203 5.631447 7.095242 46 H 2.446425 5.909863 8.071650 5.650440 4.878470 47 H 5.844300 9.637802 11.410795 3.492092 8.893840 48 H 4.842046 7.791310 9.955893 3.492745 7.269594 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571912 6.187062 4.756924 2.436326 23 C 5.069566 5.082652 2.795979 5.174591 6.526041 24 C 4.938461 5.579216 7.045043 5.325982 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680423 8.326434 6.619272 4.728363 27 C 5.218686 5.878851 7.078283 5.346767 4.120637 28 C 7.360434 7.819851 9.434189 7.689388 5.975593 29 C 6.581057 7.144591 8.348138 6.620539 5.505769 30 C 7.542272 8.027848 9.448875 7.694534 6.305334 31 C 8.916428 9.353207 10.749393 8.998857 7.715491 32 H 1.094339 2.812402 2.633395 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124547 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145096 5.084899 3.426300 5.607373 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615870 43 H 4.944812 5.449415 7.188720 5.797052 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.822015 8.582154 6.943209 4.859594 46 H 4.565194 5.319075 6.248843 4.562792 3.713248 47 H 8.300199 8.702578 10.410485 8.673876 6.872183 48 H 7.043914 7.602879 8.608958 6.935667 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814385 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286225 6.826503 4.501792 4.967785 22 C 6.654405 7.289136 1.372955 8.007503 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917185 7.797217 1.469653 9.267076 9.165119 25 C 4.877421 4.314686 7.252675 5.542760 5.040445 26 C 9.117283 9.143849 2.509714 10.483653 10.510486 27 C 8.133852 7.595216 2.481094 9.430980 8.962459 28 C 10.316542 10.141574 3.778457 11.674540 11.520305 29 C 9.454896 8.764010 3.760549 10.735053 10.120836 30 C 10.473362 9.976680 4.270776 11.794199 11.348861 31 C 11.819955 11.195606 5.699071 13.126089 12.557711 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628888 5.466149 5.742814 34 H 2.891524 4.123771 4.787398 4.167559 5.117467 35 H 4.548038 3.839396 4.089587 5.566266 4.988457 36 H 3.346994 3.002519 5.342230 4.128561 3.842475 37 H 4.527348 4.630581 4.294440 5.488992 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781615 7.099765 4.361676 5.342918 43 H 7.572971 8.328516 2.219775 8.915374 9.581944 44 H 5.763277 4.862504 7.957083 6.323617 5.493072 45 H 9.229273 9.525626 2.744174 10.600431 10.868417 46 H 7.384605 6.650033 2.668755 8.634071 8.002268 47 H 11.240567 11.164896 4.653919 12.608474 12.543414 48 H 9.804324 8.857176 4.628125 11.028172 10.178674 21 22 23 24 25 21 C 0.000000 22 C 6.865943 0.000000 23 C 5.039560 8.844994 0.000000 24 C 7.829440 2.537078 9.800737 0.000000 25 C 2.089262 7.654324 5.589874 7.957147 0.000000 26 C 8.832800 3.023227 11.093426 1.402929 9.031053 27 C 8.047283 3.775617 9.772184 1.402359 7.829001 28 C 9.883719 4.406634 12.200189 2.424391 9.869782 29 C 9.185699 4.956928 11.006847 2.425270 8.778113 30 C 10.048537 5.215272 12.166149 2.801317 9.758552 31 C 11.280592 6.619937 13.437472 4.229631 10.842308 32 H 4.931893 4.210329 4.841152 5.685563 6.023752 33 H 3.201080 3.814190 6.125397 4.662862 3.870505 34 H 2.644240 4.596459 5.107484 6.057182 4.134350 35 H 6.395063 4.866619 5.723295 4.890093 6.515649 36 H 6.130175 5.780573 4.312122 6.390242 6.560754 37 H 6.992284 4.638614 5.929274 5.349269 7.579683 38 H 3.676277 5.656417 5.115816 5.627079 3.138939 39 H 4.673788 7.271883 3.372226 7.419974 4.258829 40 H 5.013291 8.508956 2.162165 9.982544 6.291770 41 H 5.752783 9.428332 2.144642 9.837117 5.505503 42 H 1.081205 6.933271 5.137601 8.217370 3.149046 43 H 7.602583 1.080620 9.816390 2.947120 8.460720 44 H 3.135031 8.473586 6.176474 8.521339 1.081467 45 H 8.944372 2.725139 11.329631 2.165027 9.367770 46 H 7.483404 4.041558 8.876564 2.146432 7.165967 47 H 10.712023 5.065681 13.185183 3.407462 10.756249 48 H 9.545945 5.899336 11.167615 3.408630 8.920372 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806946 6.137005 8.074140 7.515958 8.388964 33 H 5.702594 5.025359 6.817170 6.259710 7.062557 34 H 7.053639 6.555502 8.283041 7.861986 8.645582 35 H 6.244818 4.653652 7.180605 5.842815 7.012836 36 H 7.699443 6.337546 8.754490 7.578688 8.706216 37 H 6.537380 5.502685 7.626071 6.756114 7.725677 38 H 6.922997 5.327098 7.787118 6.403007 7.564504 39 H 8.795971 7.039724 9.685870 8.116145 9.387691 40 H 11.140776 10.253852 12.380376 11.585370 12.589243 41 H 11.208768 9.502699 12.145386 10.583284 11.865233 42 H 9.154072 8.591933 10.284723 9.786089 10.577692 43 H 2.914466 4.322623 4.250906 5.322126 5.296513 44 H 9.592915 8.246308 10.320254 9.076014 10.086467 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382871 3.255849 0.000000 34 H 10.009801 2.600638 1.779359 0.000000 35 H 8.253072 3.058782 4.262310 4.741961 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031936 2.474114 4.856187 4.871233 1.774238 38 H 8.735329 4.031689 2.595585 3.460929 3.485532 39 H 10.537974 4.316350 4.524813 4.583189 3.536931 40 H 13.947801 4.492463 6.144168 4.647941 6.436522 41 H 13.011041 5.802907 6.595921 6.117685 5.550423 42 H 11.855606 4.892665 3.584228 2.543386 6.828133 43 H 6.630504 5.142562 4.653879 5.377232 5.923064 44 H 11.074436 6.955243 4.764882 5.186566 7.110754 45 H 4.579416 6.841225 5.856687 7.034513 6.728106 46 H 4.595268 5.568569 4.592250 6.086550 3.763772 47 H 2.674669 8.952492 7.678865 9.101175 8.210621 48 H 2.674656 8.044180 6.784394 8.412310 6.042144 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162292 4.703718 2.407473 0.000000 40 H 4.931364 6.133363 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762394 2.499009 4.299208 42 H 6.394143 7.165905 4.506794 5.344430 4.653009 43 H 6.815862 5.598929 6.651011 8.332537 9.348819 44 H 7.244217 8.325856 3.662485 4.640545 7.107502 45 H 8.026934 6.781986 7.417737 9.289841 11.168933 46 H 5.484528 4.851594 4.468684 6.039638 9.508418 47 H 9.750015 8.557617 8.798369 10.735807 13.276510 48 H 7.809902 7.144181 6.524094 8.104355 11.935731 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473567 7.597265 0.000000 44 H 5.767385 4.166331 9.282279 0.000000 45 H 11.639437 9.143847 2.246343 10.011035 0.000000 46 H 8.494601 8.087745 4.795978 7.560057 4.296988 47 H 13.190856 11.066396 4.697619 11.212218 2.451832 48 H 10.536091 10.232404 6.345081 9.104388 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760303 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977789012 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2627. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000466 -0.000002878 -0.000001995 2 9 0.000000295 -0.000002234 -0.000000710 3 9 -0.000000138 0.000001157 -0.000000193 4 8 -0.000000205 0.000001330 0.000000563 5 7 -0.000000001 -0.000001042 0.000002732 6 7 0.000000059 -0.000000194 -0.000001272 7 7 -0.000000196 0.000000309 0.000003389 8 7 -0.000000120 -0.000001186 0.000004874 9 7 -0.000000317 0.000002458 -0.000000014 10 6 -0.000000014 -0.000000006 0.000000106 11 6 0.000000142 -0.000000370 -0.000001568 12 6 0.000000119 -0.000001369 0.000001219 13 6 -0.000000038 0.000000344 -0.000000036 14 6 0.000000035 0.000001009 -0.000002643 15 6 0.000000148 -0.000000986 -0.000001514 16 6 0.000000153 -0.000000808 -0.000000352 17 6 -0.000000213 0.000001765 0.000000336 18 6 0.000000263 -0.000001027 -0.000001314 19 6 0.000000079 -0.000000572 -0.000000441 20 6 -0.000000242 0.000002079 0.000000251 21 6 -0.000000097 -0.000001687 0.000003534 22 6 0.000000409 -0.000002566 -0.000001693 23 6 -0.000000114 0.000000901 -0.000000140 24 6 0.000000152 -0.000000320 -0.000001024 25 6 -0.000000320 0.000000132 0.000004807 26 6 0.000000193 -0.000001116 -0.000001211 27 6 -0.000000150 0.000001217 -0.000000676 28 6 0.000000039 -0.000000444 -0.000000830 29 6 -0.000000227 0.000001954 -0.000000477 30 6 -0.000000105 0.000001121 -0.000000493 31 6 -0.000000098 0.000001910 -0.000000316 32 1 0.000000268 -0.000001284 -0.000001984 33 1 0.000000084 -0.000001380 0.000001334 34 1 0.000000228 -0.000002370 0.000000813 35 1 -0.000000102 0.000001920 -0.000002250 36 1 -0.000000008 0.000001433 -0.000002688 37 1 0.000000140 0.000000680 -0.000003805 38 1 -0.000000263 0.000001427 0.000001667 39 1 -0.000000356 0.000002667 0.000000612 40 1 0.000000219 -0.000001482 -0.000000755 41 1 -0.000000414 0.000003199 0.000000507 42 1 0.000000170 -0.000002911 0.000003147 43 1 0.000000521 -0.000003464 -0.000001854 44 1 -0.000000446 0.000001027 0.000005621 45 1 0.000000362 -0.000002317 -0.000001485 46 1 -0.000000191 0.000001863 -0.000000628 47 1 0.000000191 -0.000001049 -0.000000999 48 1 -0.000000360 0.000003161 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000023 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= -2.59D-11 DEPred=-2.09D-11 R= 1.24D+00 Trust test= 1.24D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.22412354D-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: 0.64357 0.35643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.202862D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701414 2.561197 2 9 0 -3.564265 -1.136267 1.728159 3 9 0 -6.998733 -1.092916 -1.443910 4 8 0 -0.864808 0.296724 -1.249748 5 7 0 -2.135866 2.031930 0.742650 6 7 0 1.551015 -1.019917 0.226966 7 7 0 -1.833834 2.740129 -0.365741 8 7 0 -3.515649 3.729805 0.759711 9 7 0 8.659640 0.911009 -1.678092 10 6 0 -1.554958 -0.206890 -0.135095 11 6 0 -0.884070 -1.560085 0.255054 12 6 0 -1.434240 0.798759 1.032636 13 6 0 -3.029954 -0.450577 -0.476174 14 6 0 -0.801550 -2.504413 -0.945361 15 6 0 0.479739 -1.381716 0.865185 16 6 0 -3.962326 -0.899056 0.459809 17 6 0 -3.507832 -0.232073 -1.769785 18 6 0 2.650977 -0.965568 1.052786 19 6 0 -5.296982 -1.122450 0.166632 20 6 0 -4.838926 -0.442370 -2.115212 21 6 0 -3.140107 2.632446 1.397398 22 6 0 2.402169 -1.304310 2.359827 23 6 0 -5.712418 -0.884550 -1.134625 24 6 0 3.947829 -0.566672 0.488040 25 6 0 -2.691144 3.746054 -0.312375 26 6 0 5.110776 -0.517981 1.271235 27 6 0 4.033782 -0.223711 -0.869017 28 6 0 6.322884 -0.139001 0.720172 29 6 0 5.241031 0.156787 -1.431901 30 6 0 6.395011 0.201345 -0.638385 31 6 0 7.643401 0.592577 -1.211568 32 1 0 -1.525329 -2.012130 1.017955 33 1 0 -0.377090 1.029831 1.186993 34 1 0 -1.850451 0.392213 1.954305 35 1 0 -0.146623 -2.086753 -1.711467 36 1 0 -1.792540 -2.664983 -1.377555 37 1 0 -0.401309 -3.472358 -0.632970 38 1 0 -1.066608 1.250582 -1.305576 39 1 0 -2.801700 0.105701 -2.519917 40 1 0 -5.984016 -1.469504 0.929115 41 1 0 -5.197466 -0.269627 -3.123640 42 1 0 -3.552785 2.246333 2.319146 43 1 0 3.084786 -1.344085 3.196600 44 1 0 -2.712544 4.514137 -1.073401 45 1 0 5.075990 -0.779191 2.323641 46 1 0 3.135613 -0.260034 -1.474980 47 1 0 7.215974 -0.105218 1.334850 48 1 0 5.296472 0.420278 -2.482795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596249 4.267138 6.292363 0.000000 5 N 5.057354 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711794 3.122568 4.813813 7 N 5.913859 4.733419 6.521569 2.773212 1.349556 8 N 7.137552 4.961745 6.344010 4.780265 2.187893 9 N 9.346055 12.853706 15.787818 9.553844 11.120225 10 C 3.849588 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087574 6.363477 2.390092 3.835011 12 C 3.655273 2.960589 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080702 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832168 3.016274 4.302253 16 C 5.222219 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254159 9.968281 4.388142 5.656416 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133872 4.647157 21 C 5.939244 3.806903 6.069624 4.199996 1.340827 22 C 1.710502 6.002131 10.143474 5.124986 5.859993 23 C 7.489818 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635044 11.128189 5.189107 6.620340 25 C 7.055362 5.363131 6.576574 4.013981 2.087973 26 C 4.698444 8.709041 12.423477 6.536567 7.700342 27 C 4.972831 8.081362 11.081625 4.940850 6.763870 28 C 6.072932 9.988308 13.529918 7.465477 8.732920 29 C 6.289788 9.444110 12.303403 6.110158 7.916024 30 C 6.761423 10.323610 13.480221 7.286139 8.833694 31 C 8.185746 11.715063 14.740657 8.513437 10.075950 32 H 2.767333 2.329975 6.071564 3.302965 4.099142 33 H 3.258818 3.891392 7.434639 2.590950 2.072422 34 H 3.393703 2.307499 6.344941 3.353590 2.058699 35 H 4.382831 4.941127 6.928976 2.531786 5.190696 36 H 4.786434 3.888630 5.438772 3.106240 5.164700 37 H 3.829609 4.586561 7.060126 3.847236 5.932807 38 H 5.193127 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846821 40 H 6.933465 2.569963 2.608202 5.837233 5.206060 41 H 8.351482 5.192145 2.596894 4.754382 5.442312 42 H 5.844885 3.433858 6.098010 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169405 6.683903 44 H 7.989803 6.364058 7.067371 4.607797 3.129209 45 H 4.428957 8.668109 12.652739 7.015681 7.900177 46 H 4.904737 7.477717 10.168561 4.045254 6.161126 47 H 6.771442 10.836573 14.517402 8.493571 9.611192 48 H 7.113937 9.933158 12.431456 6.284667 8.260784 6 7 8 9 10 6 N 0.000000 7 N 5.093766 0.000000 8 N 6.965254 2.252688 0.000000 9 N 7.608566 10.732239 12.732877 0.000000 10 C 3.230970 2.969157 4.488046 10.390792 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587260 2.425707 3.605244 10.452132 1.545800 13 C 4.669458 3.409326 4.386218 11.829841 1.533406 14 C 3.018716 5.376503 7.009927 10.085441 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519579 4.296008 4.660024 12.929076 2.574573 17 C 5.495421 3.688847 4.700520 12.221392 2.546873 18 C 1.376535 5.988150 7.756269 6.861725 4.435825 19 C 6.849030 5.215010 5.202814 14.224108 3.864199 20 C 6.830132 4.713759 5.236725 13.573282 3.841973 21 C 6.059398 2.196954 1.323584 12.314870 3.594866 22 C 2.313965 6.459871 7.932418 7.769709 4.804978 23 C 7.391192 5.364037 5.450374 14.493980 4.329291 24 C 2.453224 6.715020 8.616091 5.392294 5.549631 25 C 6.403224 1.322767 1.352569 11.778920 4.116809 26 C 3.743572 7.843633 9.629151 4.830629 6.819571 27 C 2.828295 6.592917 8.676229 4.831227 5.636749 28 C 4.877499 8.717834 10.571942 3.509220 7.924423 29 C 4.213394 7.606843 9.708195 3.509466 6.928162 30 C 5.069971 8.615895 10.612534 2.590977 7.976337 31 C 6.464262 9.754250 11.758084 1.162663 9.295577 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973333 2.730971 4.162088 9.480787 2.159808 34 H 4.067897 3.300848 3.916562 11.132182 2.193589 35 H 2.788842 5.287386 7.161663 9.302578 2.828824 36 H 4.057104 5.499155 6.959190 11.051069 2.764484 37 H 3.250465 6.381107 7.969305 10.119633 3.498866 38 H 3.788905 1.921113 4.050896 9.739301 1.932030 39 H 5.268635 3.538001 4.939617 11.520396 2.709143 40 H 7.581018 6.051584 5.757981 15.063235 4.726869 41 H 7.571757 5.289486 5.822748 13.982236 4.712028 42 H 6.410490 3.226026 2.152651 12.919146 4.004112 43 H 3.358015 7.318736 8.674591 7.741257 5.824142 44 H 7.105958 2.102384 2.149524 11.944654 4.950608 45 H 4.108459 8.207561 9.828183 5.631447 7.095236 46 H 2.446425 5.909889 8.071676 5.650440 4.878481 47 H 5.844300 9.637792 11.410781 3.492092 8.893836 48 H 4.842046 7.791334 9.955917 3.492745 7.269602 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570394 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449972 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431393 22 C 3.910863 4.571911 6.187061 4.756924 2.436326 23 C 5.069566 5.082652 2.795979 5.174592 6.526041 24 C 4.938461 5.579216 7.045044 5.325982 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680417 8.326432 6.619276 4.728364 27 C 5.218687 5.878860 7.078288 5.346762 4.120638 28 C 7.360434 7.819846 9.434188 7.689391 5.975593 29 C 6.581058 7.144600 8.348143 6.620536 5.505769 30 C 7.542272 8.027850 9.448877 7.694534 6.305335 31 C 8.916428 9.353210 10.749395 8.998857 7.715491 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869226 2.130359 3.645890 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615869 43 H 4.944812 5.449414 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.822002 8.582149 6.943216 4.859594 46 H 4.565194 5.319092 6.248851 4.562783 3.713248 47 H 8.300199 8.702569 10.410482 8.673880 6.872183 48 H 7.043915 7.602893 8.608965 6.935661 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286226 6.826502 4.501793 4.967787 22 C 6.654404 7.289135 1.372955 8.007502 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797218 1.469654 9.267077 9.165120 25 C 4.877420 4.314686 7.252675 5.542759 5.040445 26 C 9.117281 9.143848 2.509714 10.483652 10.510485 27 C 8.133856 7.595222 2.481094 9.430984 8.962464 28 C 10.316541 10.141574 3.778457 11.674539 11.520305 29 C 9.454901 8.764016 3.760549 10.735057 10.120841 30 C 10.473363 9.976683 4.270776 11.794201 11.348864 31 C 11.819957 11.195609 5.699071 13.126091 12.557714 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628887 5.466149 5.742814 34 H 2.891524 4.123771 4.787396 4.167560 5.117467 35 H 4.548039 3.839397 4.089587 5.566267 4.988458 36 H 3.346995 3.002519 5.342230 4.128563 3.842475 37 H 4.527349 4.630581 4.294441 5.488993 5.574075 38 H 4.015310 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781618 7.099763 4.361679 5.342921 43 H 7.572970 8.328515 2.219775 8.915373 9.581944 44 H 5.763276 4.862504 7.957085 6.323616 5.493071 45 H 9.229268 9.525622 2.744174 10.600427 10.868413 46 H 7.384612 6.650042 2.668755 8.634078 8.002275 47 H 11.240564 11.164894 4.653919 12.608472 12.543413 48 H 9.804331 8.857184 4.628125 11.028179 10.178682 21 22 23 24 25 21 C 0.000000 22 C 6.865941 0.000000 23 C 5.039561 8.844994 0.000000 24 C 7.829440 2.537078 9.800738 0.000000 25 C 2.089262 7.654324 5.589873 7.957149 0.000000 26 C 8.832790 3.023226 11.093424 1.402929 9.031044 27 C 8.047295 3.775617 9.772189 1.402359 7.829017 28 C 9.883712 4.406633 12.200189 2.424391 9.869777 29 C 9.185711 4.956929 11.006852 2.425270 8.778130 30 C 10.048539 5.215271 12.166152 2.801317 9.758557 31 C 11.280595 6.619937 13.437475 4.229631 10.842315 32 H 4.931893 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814189 6.125397 4.662862 3.870505 34 H 2.644239 4.596457 5.107484 6.057181 4.134350 35 H 6.395063 4.866620 5.723296 4.890094 6.515649 36 H 6.130176 5.780574 4.312123 6.390242 6.560754 37 H 6.992284 4.638615 5.929274 5.349268 7.579683 38 H 3.676278 5.656418 5.115815 5.627081 3.138940 39 H 4.673790 7.271883 3.372226 7.419975 4.258830 40 H 5.013292 8.508955 2.162165 9.982545 6.291768 41 H 5.752786 9.428331 2.144642 9.837118 5.505503 42 H 1.081205 6.933267 5.137604 8.217369 3.149046 43 H 7.602580 1.080620 9.816389 2.947120 8.460720 44 H 3.135031 8.473586 6.176472 8.521342 1.081467 45 H 8.944353 2.725138 11.329627 2.165027 9.367752 46 H 7.483426 4.041559 8.876571 2.146432 7.165995 47 H 10.712009 5.065681 13.185181 3.407462 10.756237 48 H 9.545965 5.899337 11.167622 3.408630 8.920398 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388964 33 H 5.702587 5.025369 6.817165 6.259719 7.062559 34 H 7.053632 6.555510 8.283035 7.861993 8.645583 35 H 6.244822 4.653647 7.180607 5.842811 7.012836 36 H 7.699447 6.337543 8.754493 7.578685 8.706216 37 H 6.537386 5.502677 7.626075 6.756107 7.725676 38 H 6.922994 5.327110 7.787116 6.403018 7.564509 39 H 8.795970 7.039730 9.685870 8.116151 9.387694 40 H 11.140774 10.253855 12.380374 11.585374 12.589245 41 H 11.208767 9.502704 12.145387 10.583290 11.865236 42 H 9.154061 8.591943 10.284715 9.786099 10.577693 43 H 2.914466 4.322623 4.250905 5.322126 5.296513 44 H 9.592907 8.246326 10.320249 9.076032 10.086474 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382873 3.255850 0.000000 34 H 10.009802 2.600638 1.779359 0.000000 35 H 8.253072 3.058782 4.262310 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031934 2.474114 4.856187 4.871233 1.774238 38 H 8.735334 4.031689 2.595585 3.460929 3.485531 39 H 10.537978 4.316349 4.524813 4.583189 3.536931 40 H 13.947803 4.492463 6.144168 4.647942 6.436523 41 H 13.011045 5.802906 6.595921 6.117685 5.550423 42 H 11.855608 4.892666 3.584227 2.543385 6.828134 43 H 6.630504 5.142562 4.653879 5.377229 5.923064 44 H 11.074445 6.955243 4.764883 5.186566 7.110755 45 H 4.579416 6.841226 5.856672 7.034499 6.728112 46 H 4.595268 5.568568 4.592269 6.086564 3.763762 47 H 2.674669 8.952493 7.678855 9.101166 8.210625 48 H 2.674656 8.044180 6.784408 8.412321 6.042138 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394144 7.165906 4.506795 5.344432 4.653011 43 H 6.815863 5.598930 6.651012 8.332537 9.348818 44 H 7.244217 8.325856 3.662485 4.640546 7.107500 45 H 8.026940 6.781998 7.417729 9.289838 11.168928 46 H 5.484521 4.851579 4.468704 6.039648 9.508424 47 H 9.750019 8.557625 8.798364 10.735805 13.276507 48 H 7.809896 7.144170 6.524111 8.104365 11.935736 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473567 7.597261 0.000000 44 H 5.767384 4.166331 9.282279 0.000000 45 H 11.639434 9.143827 2.246342 10.011017 0.000000 46 H 8.494609 8.087764 4.795979 7.560086 4.296988 47 H 13.190855 11.066381 4.697618 11.212207 2.451832 48 H 10.536099 10.232421 6.345081 9.104417 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976652858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 2335 2249. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2401 901. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002862 -0.000002053 2 9 0.000000299 -0.000002229 -0.000000723 3 9 -0.000000134 0.000001161 -0.000000188 4 8 -0.000000176 0.000001309 0.000000573 5 7 0.000000067 -0.000001174 0.000002764 6 7 -0.000000032 -0.000000189 -0.000001338 7 7 -0.000000121 0.000000475 0.000003164 8 7 0.000000011 -0.000001325 0.000004827 9 7 -0.000000302 0.000002465 -0.000000022 10 6 -0.000000010 -0.000000014 0.000000056 11 6 0.000000213 -0.000000366 -0.000001529 12 6 0.000000202 -0.000001521 0.000001205 13 6 -0.000000028 0.000000364 -0.000000026 14 6 0.000000034 0.000001021 -0.000002638 15 6 0.000000091 -0.000001009 -0.000001456 16 6 0.000000181 -0.000000808 -0.000000302 17 6 -0.000000246 0.000001766 0.000000299 18 6 0.000000368 -0.000001038 -0.000001271 19 6 0.000000061 -0.000000577 -0.000000423 20 6 -0.000000210 0.000002087 0.000000248 21 6 -0.000000378 -0.000001357 0.000003554 22 6 0.000000361 -0.000002569 -0.000001673 23 6 -0.000000141 0.000000896 -0.000000179 24 6 0.000000206 -0.000000321 -0.000000958 25 6 -0.000000416 0.000000089 0.000004973 26 6 0.000000231 -0.000001122 -0.000001237 27 6 -0.000000189 0.000001228 -0.000000687 28 6 -0.000000008 -0.000000471 -0.000000844 29 6 -0.000000176 0.000001997 -0.000000502 30 6 -0.000000058 0.000001122 -0.000000440 31 6 -0.000000161 0.000001889 -0.000000295 32 1 0.000000271 -0.000001270 -0.000001991 33 1 0.000000097 -0.000001363 0.000001336 34 1 0.000000204 -0.000002363 0.000000827 35 1 -0.000000108 0.000001911 -0.000002252 36 1 -0.000000005 0.000001431 -0.000002690 37 1 0.000000137 0.000000681 -0.000003807 38 1 -0.000000285 0.000001441 0.000001702 39 1 -0.000000362 0.000002667 0.000000618 40 1 0.000000212 -0.000001483 -0.000000748 41 1 -0.000000416 0.000003196 0.000000511 42 1 0.000000189 -0.000002954 0.000003165 43 1 0.000000529 -0.000003461 -0.000001849 44 1 -0.000000425 0.000000994 0.000005628 45 1 0.000000359 -0.000002345 -0.000001513 46 1 -0.000000217 0.000001888 -0.000000643 47 1 0.000000184 -0.000001078 -0.000001014 48 1 -0.000000377 0.000003188 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000046 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 3.68D-11 DEPred=-4.20D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-1.98084065D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46321 0.53679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 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1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 -0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 -0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 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0.00000 0.00000 -0.73050 D7 1.39077 -0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 -0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 -0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 -0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 -0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 -0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 -0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 -0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 -0.00000 -0.00000 -0.00000 -0.02558 D16 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 -0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 -0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 0.00000 -3.13755 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 0.00000 -0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 -0.00000 -0.00000 -0.00000 -0.92398 D31 1.24452 -0.00000 -0.00000 -0.00000 -0.00000 1.24452 D32 -2.99043 0.00000 -0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 -0.00000 -0.00000 -0.00000 -2.99451 D34 -0.82601 -0.00000 -0.00000 -0.00000 -0.00000 -0.82601 D35 1.22223 0.00000 -0.00000 -0.00000 -0.00000 1.22223 D36 1.17263 0.00000 -0.00000 0.00000 -0.00000 1.17263 D37 -2.94206 0.00000 -0.00000 0.00000 -0.00000 -2.94206 D38 -0.89382 0.00000 -0.00000 0.00000 -0.00000 -0.89382 D39 1.16669 -0.00000 -0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 -0.00000 0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 -0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 -0.00000 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0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13858 0.00000 0.00000 -0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11886 0.00000 0.00001 0.00000 0.00001 -3.11885 D90 0.02298 0.00000 0.00001 0.00000 0.00001 0.02299 D91 0.02158 0.00000 0.00001 0.00000 0.00001 0.02159 D92 -3.11976 0.00000 0.00001 0.00000 0.00001 -3.11975 D93 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 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-3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00046 -0.00000 -0.00000 0.00000 -0.00000 -0.00046 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.126478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701412 2.561199 2 9 0 -3.564265 -1.136267 1.728159 3 9 0 -6.998732 -1.092916 -1.443910 4 8 0 -0.864807 0.296723 -1.249747 5 7 0 -2.135866 2.031930 0.742649 6 7 0 1.551015 -1.019917 0.226968 7 7 0 -1.833832 2.740129 -0.365742 8 7 0 -3.515651 3.729804 0.759707 9 7 0 8.659640 0.911009 -1.678094 10 6 0 -1.554958 -0.206891 -0.135094 11 6 0 -0.884069 -1.560085 0.255055 12 6 0 -1.434240 0.798759 1.032636 13 6 0 -3.029954 -0.450577 -0.476174 14 6 0 -0.801550 -2.504413 -0.945359 15 6 0 0.479739 -1.381715 0.865186 16 6 0 -3.962326 -0.899057 0.459809 17 6 0 -3.507831 -0.232074 -1.769784 18 6 0 2.650978 -0.965567 1.052788 19 6 0 -5.296981 -1.122451 0.166632 20 6 0 -4.838925 -0.442371 -2.115212 21 6 0 -3.140110 2.632445 1.397394 22 6 0 2.402169 -1.304308 2.359828 23 6 0 -5.712418 -0.884550 -1.134625 24 6 0 3.947829 -0.566671 0.488040 25 6 0 -2.691143 3.746053 -0.312377 26 6 0 5.110778 -0.517990 1.271233 27 6 0 4.033780 -0.223703 -0.869014 28 6 0 6.322886 -0.139009 0.720169 29 6 0 5.241028 0.156796 -1.431899 30 6 0 6.395010 0.201345 -0.638386 31 6 0 7.643401 0.592577 -1.211569 32 1 0 -1.525329 -2.012130 1.017958 33 1 0 -0.377090 1.029832 1.186993 34 1 0 -1.850452 0.392214 1.954305 35 1 0 -0.146623 -2.086755 -1.711465 36 1 0 -1.792540 -2.664984 -1.377552 37 1 0 -0.401308 -3.472358 -0.632967 38 1 0 -1.066606 1.250582 -1.305575 39 1 0 -2.801700 0.105700 -2.519916 40 1 0 -5.984016 -1.469504 0.929115 41 1 0 -5.197465 -0.269628 -3.123641 42 1 0 -3.552789 2.246332 2.319141 43 1 0 3.084787 -1.344081 3.196602 44 1 0 -2.712542 4.514136 -1.073404 45 1 0 5.075994 -0.779207 2.323637 46 1 0 3.135609 -0.260019 -1.474976 47 1 0 7.215978 -0.105233 1.334845 48 1 0 5.296467 0.420292 -2.482791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057354 3.612344 6.180063 2.931923 0.000000 6 N 2.560017 5.332280 8.711794 3.122568 4.813813 7 N 5.913859 4.733421 6.521571 2.773213 1.349556 8 N 7.137552 4.961745 6.344007 4.780264 2.187893 9 N 9.346056 12.853706 15.787817 9.553843 11.120225 10 C 3.849588 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835011 12 C 3.655273 2.960589 6.377718 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080701 6.375417 2.818337 5.020775 15 C 1.747011 4.142335 7.832168 3.016273 4.302253 16 C 5.222220 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388142 5.656417 19 C 6.530143 2.332566 2.343219 4.864602 4.502728 20 C 7.395751 4.108254 2.353428 4.133872 4.647156 21 C 5.939245 3.806903 6.069621 4.199995 1.340827 22 C 1.710503 6.002132 10.143474 5.124985 5.859993 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635044 11.128188 5.189107 6.620340 25 C 7.055362 5.363132 6.576574 4.013981 2.087973 26 C 4.698445 8.709043 12.423477 6.536568 7.700347 27 C 4.972831 8.081360 11.081623 4.940846 6.763865 28 C 6.072933 9.988309 13.529918 7.465478 8.732924 29 C 6.289788 9.444108 12.303400 6.110154 7.916019 30 C 6.761423 10.323609 13.480220 7.286138 8.833694 31 C 8.185746 11.715063 14.740656 8.513436 10.075950 32 H 2.767334 2.329975 6.071564 3.302965 4.099142 33 H 3.258818 3.891392 7.434639 2.590950 2.072422 34 H 3.393704 2.307499 6.344940 3.353590 2.058699 35 H 4.382831 4.941126 6.928976 2.531786 5.190696 36 H 4.786434 3.888629 5.438772 3.106241 5.164700 37 H 3.829609 4.586560 7.060126 3.847236 5.932807 38 H 5.193126 4.597705 6.379752 0.976568 2.439066 39 H 6.457743 4.491118 4.495504 2.324085 3.846820 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351482 5.192145 2.596894 4.754383 5.442311 42 H 5.844887 3.433856 6.098005 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169405 6.683903 44 H 7.989803 6.364059 7.067372 4.607797 3.129209 45 H 4.428957 8.668112 12.652741 7.015684 7.900186 46 H 4.904736 7.477714 10.168558 4.045247 6.161115 47 H 6.771443 10.836576 14.517403 8.493573 9.611199 48 H 7.113936 9.933155 12.431453 6.284662 8.260776 6 7 8 9 10 6 N 0.000000 7 N 5.093766 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608566 10.732236 12.732878 0.000000 10 C 3.230970 2.969158 4.488046 10.390791 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587261 2.425707 3.605244 10.452132 1.545800 13 C 4.669458 3.409327 4.386216 11.829841 1.533406 14 C 3.018715 5.376504 7.009926 10.085441 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553578 16 C 5.519579 4.296009 4.660023 12.929075 2.574573 17 C 5.495421 3.688848 4.700518 12.221391 2.546873 18 C 1.376535 5.988149 7.756270 6.861725 4.435825 19 C 6.849030 5.215012 5.202812 14.224108 3.864199 20 C 6.830132 4.713760 5.236722 13.573281 3.841973 21 C 6.059399 2.196954 1.323584 12.314872 3.594866 22 C 2.313965 6.459870 7.932419 7.769709 4.804978 23 C 7.391192 5.364038 5.450371 14.493979 4.329291 24 C 2.453224 6.715019 8.616092 5.392294 5.549631 25 C 6.403224 1.322767 1.352568 11.778919 4.116809 26 C 3.743572 7.843637 9.629158 4.830630 6.819573 27 C 2.828295 6.592910 8.676224 4.831227 5.636746 28 C 4.877499 8.717837 10.571948 3.509220 7.924424 29 C 4.213394 7.606836 9.708190 3.509466 6.928159 30 C 5.069971 8.615893 10.612535 2.590977 7.976337 31 C 6.464262 9.754248 11.758085 1.162663 9.295577 32 H 3.327769 4.959210 6.082588 10.933756 2.142264 33 H 2.973334 2.730970 4.162089 9.480788 2.159808 34 H 4.067898 3.300848 3.916563 11.132183 2.193589 35 H 2.788842 5.287387 7.161662 9.302578 2.828823 36 H 4.057104 5.499156 6.959189 11.051068 2.764484 37 H 3.250465 6.381108 7.969305 10.119633 3.498866 38 H 3.788905 1.921113 4.050895 9.739299 1.932030 39 H 5.268635 3.538001 4.939614 11.520394 2.709143 40 H 7.581018 6.051586 5.757980 15.063234 4.726869 41 H 7.571757 5.289487 5.822744 13.982234 4.712028 42 H 6.410491 3.226026 2.152651 12.919148 4.004111 43 H 3.358015 7.318735 8.674592 7.741258 5.824142 44 H 7.105958 2.102384 2.149524 11.944651 4.950608 45 H 4.108459 8.207569 9.828195 5.631447 7.095239 46 H 2.446425 5.909876 8.071664 5.650440 4.878475 47 H 5.844300 9.637798 11.410791 3.492092 8.893838 48 H 4.842046 7.791323 9.955907 3.492745 7.269599 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431394 22 C 3.910863 4.571911 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526041 24 C 4.938461 5.579217 7.045044 5.325982 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169017 6.680421 8.326433 6.619274 4.728364 27 C 5.218687 5.878856 7.078286 5.346764 4.120637 28 C 7.360434 7.819850 9.434189 7.689389 5.975593 29 C 6.581057 7.144597 8.348141 6.620537 5.505769 30 C 7.542272 8.027850 9.448876 7.694533 6.305335 31 C 8.916428 9.353210 10.749395 8.998856 7.715491 32 H 1.094339 2.812402 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919243 6.387164 5.615870 43 H 4.944812 5.449414 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.822009 8.582152 6.943212 4.859594 46 H 4.565194 5.319084 6.248847 4.562787 3.713248 47 H 8.300199 8.702575 10.410484 8.673877 6.872183 48 H 7.043915 7.602887 8.608962 6.935663 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286223 6.826503 4.501790 4.967783 22 C 6.654404 7.289135 1.372955 8.007503 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797218 1.469654 9.267077 9.165120 25 C 4.877420 4.314686 7.252675 5.542759 5.040444 26 C 9.117282 9.143848 2.509714 10.483653 10.510486 27 C 8.133854 7.595219 2.481094 9.430982 8.962461 28 C 10.316542 10.141574 3.778457 11.674539 11.520305 29 C 9.454899 8.764013 3.760549 10.735055 10.120839 30 C 10.473363 9.976682 4.270776 11.794200 11.348863 31 C 11.819957 11.195608 5.699072 13.126091 12.557713 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628888 5.466149 5.742813 34 H 2.891523 4.123771 4.787398 4.167559 5.117467 35 H 4.548038 3.839397 4.089587 5.566267 4.988458 36 H 3.346994 3.002520 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488992 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410889 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676725 4.781614 7.099766 4.361674 5.342916 43 H 7.572970 8.328515 2.219775 8.915373 9.581944 44 H 5.763277 4.862504 7.957084 6.323617 5.493071 45 H 9.229271 9.525624 2.744174 10.600429 10.868415 46 H 7.384609 6.650037 2.668755 8.634075 8.002272 47 H 11.240566 11.164896 4.653918 12.608473 12.543414 48 H 9.804327 8.857180 4.628125 11.028176 10.178678 21 22 23 24 25 21 C 0.000000 22 C 6.865943 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829442 2.537078 9.800738 0.000000 25 C 2.089262 7.654323 5.589873 7.957149 0.000000 26 C 8.832798 3.023227 11.093425 1.402929 9.031050 27 C 8.047291 3.775617 9.772187 1.402359 7.829010 28 C 9.883718 4.406634 12.200189 2.424391 9.869781 29 C 9.185707 4.956929 11.006850 2.425270 8.778123 30 C 10.048541 5.215272 12.166151 2.801317 9.758556 31 C 11.280597 6.619937 13.437474 4.229631 10.842313 32 H 4.931893 4.210329 4.841152 5.685563 6.023752 33 H 3.201080 3.814189 6.125397 4.662863 3.870505 34 H 2.644240 4.596458 5.107484 6.057183 4.134350 35 H 6.395063 4.866620 5.723296 4.890093 6.515649 36 H 6.130174 5.780574 4.312122 6.390242 6.560754 37 H 6.992283 4.638615 5.929274 5.349268 7.579683 38 H 3.676277 5.656417 5.115816 5.627080 3.138939 39 H 4.673787 7.271883 3.372226 7.419975 4.258829 40 H 5.013290 8.508956 2.162165 9.982545 6.291769 41 H 5.752782 9.428332 2.144642 9.837118 5.505502 42 H 1.081205 6.933270 5.137599 8.217371 3.149046 43 H 7.602582 1.080620 9.816389 2.947120 8.460719 44 H 3.135031 8.473586 6.176473 8.521341 1.081467 45 H 8.944365 2.725139 11.329629 2.165027 9.367762 46 H 7.483416 4.041559 8.876568 2.146432 7.165982 47 H 10.712019 5.065681 13.185182 3.407462 10.756244 48 H 9.545957 5.899337 11.167619 3.408631 8.920387 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388964 33 H 5.702592 5.025365 6.817169 6.259716 7.062560 34 H 7.053636 6.555507 8.283039 7.861990 8.645584 35 H 6.244820 4.653649 7.180605 5.842812 7.012835 36 H 7.699445 6.337544 8.754491 7.578686 8.706215 37 H 6.537382 5.502680 7.626072 6.756109 7.725676 38 H 6.922995 5.327104 7.787117 6.403013 7.564507 39 H 8.795971 7.039727 9.685871 8.116148 9.387693 40 H 11.140775 10.253854 12.380375 11.585372 12.589245 41 H 11.208768 9.502702 12.145387 10.583287 11.865235 42 H 9.154069 8.591940 10.284722 9.786096 10.577696 43 H 2.914466 4.322623 4.250906 5.322127 5.296513 44 H 9.592912 8.246318 10.320253 9.076024 10.086472 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382874 3.255850 0.000000 34 H 10.009803 2.600638 1.779359 0.000000 35 H 8.253071 3.058782 4.262311 4.741961 0.000000 36 H 9.983799 2.497216 4.715089 4.522288 1.776201 37 H 9.031934 2.474114 4.856188 4.871233 1.774238 38 H 8.735333 4.031689 2.595585 3.460929 3.485532 39 H 10.537976 4.316350 4.524812 4.583189 3.536932 40 H 13.947802 4.492463 6.144168 4.647941 6.436522 41 H 13.011044 5.802907 6.595921 6.117684 5.550424 42 H 11.855610 4.892665 3.584228 2.543386 6.828133 43 H 6.630504 5.142562 4.653879 5.377230 5.923064 44 H 11.074442 6.955243 4.764882 5.186566 7.110754 45 H 4.579416 6.841225 5.856681 7.034507 6.728109 46 H 4.595268 5.568568 4.592260 6.086558 3.763766 47 H 2.674669 8.952492 7.678862 9.101172 8.210622 48 H 2.674656 8.044180 6.784402 8.412317 6.042140 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162292 4.703718 2.407473 0.000000 40 H 4.931365 6.133363 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762394 2.499009 4.299208 42 H 6.394142 7.165905 4.506794 5.344429 4.653007 43 H 6.815863 5.598930 6.651010 8.332537 9.348818 44 H 7.244217 8.325856 3.662485 4.640545 7.107501 45 H 8.026937 6.781991 7.417733 9.289840 11.168931 46 H 5.484524 4.851586 4.468694 6.039643 9.508421 47 H 9.750016 8.557620 8.798367 10.735806 13.276509 48 H 7.809898 7.144175 6.524104 8.104360 11.935734 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473567 7.597264 0.000000 44 H 5.767384 4.166331 9.282278 0.000000 45 H 11.639436 9.143840 2.246343 10.011027 0.000000 46 H 8.494605 8.087756 4.795979 7.560072 4.296988 47 H 13.190856 11.066392 4.697619 11.212214 2.451832 48 H 10.536095 10.232415 6.345081 9.104404 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977215600 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2805. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1445 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000443 -0.000002920 -0.000001863 2 9 0.000000296 -0.000002228 -0.000000713 3 9 -0.000000134 0.000001162 -0.000000193 4 8 -0.000000195 0.000001374 0.000000570 5 7 -0.000000069 -0.000000941 0.000002690 6 7 0.000000181 -0.000000159 -0.000001246 7 7 -0.000000333 0.000000195 0.000003653 8 7 -0.000000228 -0.000001050 0.000004882 9 7 -0.000000321 0.000002462 -0.000000014 10 6 -0.000000036 0.000000057 0.000000107 11 6 0.000000097 -0.000000365 -0.000001584 12 6 0.000000046 -0.000001210 0.000001229 13 6 -0.000000061 0.000000293 -0.000000001 14 6 0.000000032 0.000000998 -0.000002640 15 6 0.000000288 -0.000000958 -0.000001548 16 6 0.000000130 -0.000000808 -0.000000416 17 6 -0.000000208 0.000001763 0.000000357 18 6 0.000000139 -0.000001048 -0.000001408 19 6 0.000000098 -0.000000559 -0.000000463 20 6 -0.000000266 0.000002071 0.000000257 21 6 0.000000174 -0.000002014 0.000003524 22 6 0.000000407 -0.000002542 -0.000001758 23 6 -0.000000084 0.000000891 -0.000000102 24 6 0.000000062 -0.000000321 -0.000001105 25 6 -0.000000190 0.000000176 0.000004601 26 6 0.000000137 -0.000001138 -0.000001185 27 6 -0.000000104 0.000001224 -0.000000650 28 6 0.000000119 -0.000000432 -0.000000838 29 6 -0.000000304 0.000001942 -0.000000453 30 6 -0.000000168 0.000001117 -0.000000522 31 6 -0.000000058 0.000001915 -0.000000324 32 1 0.000000268 -0.000001291 -0.000001976 33 1 0.000000080 -0.000001416 0.000001335 34 1 0.000000251 -0.000002372 0.000000793 35 1 -0.000000092 0.000001928 -0.000002257 36 1 -0.000000016 0.000001432 -0.000002692 37 1 0.000000145 0.000000669 -0.000003801 38 1 -0.000000249 0.000001372 0.000001663 39 1 -0.000000357 0.000002669 0.000000604 40 1 0.000000221 -0.000001478 -0.000000760 41 1 -0.000000412 0.000003200 0.000000501 42 1 0.000000156 -0.000002892 0.000003154 43 1 0.000000511 -0.000003466 -0.000001843 44 1 -0.000000466 0.000001054 0.000005618 45 1 0.000000370 -0.000002325 -0.000001457 46 1 -0.000000159 0.000001862 -0.000000606 47 1 0.000000208 -0.000001049 -0.000000987 48 1 -0.000000351 0.000003157 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000027 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= -2.23D-11 DEPred=-3.13D-12 R= 7.13D+00 Trust test= 7.13D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-8.36027907D-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: 0.58956 0.41044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.056856D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701413 2.561198 2 9 0 -3.564265 -1.136267 1.728159 3 9 0 -6.998733 -1.092916 -1.443910 4 8 0 -0.864808 0.296723 -1.249748 5 7 0 -2.135866 2.031930 0.742649 6 7 0 1.551015 -1.019917 0.226967 7 7 0 -1.833833 2.740129 -0.365742 8 7 0 -3.515650 3.729805 0.759709 9 7 0 8.659640 0.911009 -1.678093 10 6 0 -1.554958 -0.206891 -0.135094 11 6 0 -0.884069 -1.560085 0.255055 12 6 0 -1.434240 0.798759 1.032636 13 6 0 -3.029954 -0.450577 -0.476174 14 6 0 -0.801550 -2.504413 -0.945360 15 6 0 0.479739 -1.381716 0.865185 16 6 0 -3.962326 -0.899057 0.459810 17 6 0 -3.507832 -0.232074 -1.769784 18 6 0 2.650978 -0.965568 1.052787 19 6 0 -5.296981 -1.122451 0.166632 20 6 0 -4.838926 -0.442371 -2.115211 21 6 0 -3.140109 2.632446 1.397396 22 6 0 2.402169 -1.304309 2.359827 23 6 0 -5.712418 -0.884550 -1.134624 24 6 0 3.947829 -0.566672 0.488040 25 6 0 -2.691143 3.746054 -0.312377 26 6 0 5.110777 -0.517986 1.271234 27 6 0 4.033781 -0.223706 -0.869015 28 6 0 6.322885 -0.139006 0.720171 29 6 0 5.241029 0.156793 -1.431900 30 6 0 6.395010 0.201345 -0.638385 31 6 0 7.643401 0.592577 -1.211569 32 1 0 -1.525329 -2.012130 1.017956 33 1 0 -0.377090 1.029832 1.186993 34 1 0 -1.850452 0.392214 1.954305 35 1 0 -0.146623 -2.086754 -1.711466 36 1 0 -1.792540 -2.664984 -1.377554 37 1 0 -0.401308 -3.472358 -0.632968 38 1 0 -1.066607 1.250582 -1.305576 39 1 0 -2.801700 0.105701 -2.519916 40 1 0 -5.984016 -1.469504 0.929115 41 1 0 -5.197466 -0.269628 -3.123640 42 1 0 -3.552786 2.246333 2.319144 43 1 0 3.084786 -1.344083 3.196601 44 1 0 -2.712543 4.514136 -1.073403 45 1 0 5.075992 -0.779201 2.323638 46 1 0 3.135611 -0.260025 -1.474978 47 1 0 7.215976 -0.105227 1.334847 48 1 0 5.296469 0.420287 -2.482793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057354 3.612344 6.180063 2.931923 0.000000 6 N 2.560017 5.332280 8.711794 3.122568 4.813813 7 N 5.913859 4.733420 6.521570 2.773212 1.349556 8 N 7.137552 4.961746 6.344008 4.780264 2.187893 9 N 9.346056 12.853706 15.787818 9.553844 11.120225 10 C 3.849588 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835011 12 C 3.655273 2.960589 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080701 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832168 3.016273 4.302253 16 C 5.222219 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388142 5.656416 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133872 4.647156 21 C 5.939244 3.806903 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143474 5.124985 5.859993 23 C 7.489818 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635044 11.128189 5.189107 6.620340 25 C 7.055362 5.363132 6.576574 4.013981 2.087973 26 C 4.698444 8.709042 12.423477 6.536568 7.700345 27 C 4.972831 8.081360 11.081624 4.940848 6.763867 28 C 6.072932 9.988308 13.529918 7.465478 8.732922 29 C 6.289788 9.444108 12.303402 6.110156 7.916021 30 C 6.761423 10.323609 13.480220 7.286139 8.833694 31 C 8.185746 11.715063 14.740657 8.513437 10.075950 32 H 2.767333 2.329975 6.071564 3.302965 4.099142 33 H 3.258818 3.891392 7.434639 2.590950 2.072422 34 H 3.393703 2.307499 6.344941 3.353590 2.058699 35 H 4.382831 4.941126 6.928976 2.531786 5.190696 36 H 4.786434 3.888629 5.438772 3.106241 5.164700 37 H 3.829609 4.586561 7.060126 3.847236 5.932807 38 H 5.193127 4.597705 6.379752 0.976568 2.439066 39 H 6.457743 4.491118 4.495504 2.324085 3.846821 40 H 6.933465 2.569963 2.608202 5.837233 5.206061 41 H 8.351482 5.192145 2.596894 4.754383 5.442312 42 H 5.844886 3.433858 6.098008 4.874750 2.130485 43 H 2.445343 6.812444 11.102918 6.169405 6.683902 44 H 7.989803 6.364059 7.067371 4.607797 3.129209 45 H 4.428957 8.668110 12.652740 7.015683 7.900182 46 H 4.904737 7.477715 10.168559 4.045250 6.161119 47 H 6.771443 10.836574 14.517402 8.493572 9.611196 48 H 7.113937 9.933156 12.431454 6.284664 8.260779 6 7 8 9 10 6 N 0.000000 7 N 5.093766 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608566 10.732238 12.732877 0.000000 10 C 3.230970 2.969157 4.488046 10.390792 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587260 2.425707 3.605244 10.452132 1.545800 13 C 4.669458 3.409327 4.386217 11.829841 1.533406 14 C 3.018715 5.376503 7.009927 10.085441 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519579 4.296009 4.660024 12.929075 2.574573 17 C 5.495421 3.688848 4.700519 12.221392 2.546873 18 C 1.376535 5.988150 7.756269 6.861725 4.435825 19 C 6.849030 5.215011 5.202814 14.224108 3.864199 20 C 6.830132 4.713760 5.236724 13.573282 3.841973 21 C 6.059398 2.196954 1.323584 12.314871 3.594866 22 C 2.313965 6.459870 7.932419 7.769709 4.804978 23 C 7.391192 5.364038 5.450373 14.493979 4.329291 24 C 2.453224 6.715020 8.616091 5.392294 5.549631 25 C 6.403224 1.322767 1.352568 11.778919 4.116809 26 C 3.743572 7.843635 9.629155 4.830630 6.819572 27 C 2.828295 6.592913 8.676226 4.831228 5.636747 28 C 4.877499 8.717836 10.571945 3.509220 7.924423 29 C 4.213394 7.606839 9.708192 3.509466 6.928160 30 C 5.069971 8.615894 10.612534 2.590977 7.976337 31 C 6.464262 9.754249 11.758085 1.162663 9.295577 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973333 2.730971 4.162089 9.480787 2.159808 34 H 4.067897 3.300848 3.916562 11.132182 2.193589 35 H 2.788842 5.287386 7.161662 9.302578 2.828823 36 H 4.057104 5.499156 6.959190 11.051068 2.764484 37 H 3.250465 6.381107 7.969305 10.119633 3.498866 38 H 3.788905 1.921113 4.050896 9.739300 1.932030 39 H 5.268635 3.538001 4.939615 11.520395 2.709143 40 H 7.581018 6.051585 5.757981 15.063234 4.726869 41 H 7.571757 5.289487 5.822746 13.982235 4.712028 42 H 6.410490 3.226026 2.152651 12.919146 4.004111 43 H 3.358015 7.318736 8.674592 7.741258 5.824142 44 H 7.105958 2.102384 2.149524 11.944653 4.950608 45 H 4.108459 8.207565 9.828190 5.631447 7.095238 46 H 2.446425 5.909882 8.071668 5.650440 4.878477 47 H 5.844300 9.637795 11.410786 3.492092 8.893837 48 H 4.842046 7.791327 9.955911 3.492745 7.269600 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571911 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526041 24 C 4.938461 5.579216 7.045044 5.325982 3.582483 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169017 6.680419 8.326433 6.619274 4.728363 27 C 5.218687 5.878857 7.078287 5.346763 4.120637 28 C 7.360434 7.819848 9.434189 7.689390 5.975593 29 C 6.581057 7.144598 8.348142 6.620536 5.505769 30 C 7.542272 8.027850 9.448877 7.694533 6.305335 31 C 8.916428 9.353210 10.749395 8.998857 7.715491 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615869 43 H 4.944812 5.449414 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.822006 8.582151 6.943213 4.859594 46 H 4.565194 5.319087 6.248849 4.562785 3.713248 47 H 8.300199 8.702572 10.410483 8.673879 6.872183 48 H 7.043915 7.602889 8.608963 6.935662 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286225 6.826502 4.501792 4.967785 22 C 6.654404 7.289135 1.372955 8.007502 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797218 1.469653 9.267077 9.165120 25 C 4.877420 4.314686 7.252675 5.542759 5.040444 26 C 9.117282 9.143848 2.509713 10.483652 10.510486 27 C 8.133855 7.595221 2.481094 9.430982 8.962463 28 C 10.316541 10.141574 3.778457 11.674539 11.520305 29 C 9.454900 8.764015 3.760549 10.735056 10.120840 30 C 10.473363 9.976683 4.270776 11.794200 11.348863 31 C 11.819957 11.195609 5.699072 13.126091 12.557714 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628887 5.466149 5.742814 34 H 2.891524 4.123771 4.787397 4.167559 5.117467 35 H 4.548039 3.839397 4.089587 5.566267 4.988458 36 H 3.346995 3.002520 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488993 5.574075 38 H 4.015310 2.893672 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410889 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676727 4.781616 7.099764 4.361677 5.342919 43 H 7.572970 8.328515 2.219775 8.915372 9.581944 44 H 5.763276 4.862504 7.957084 6.323616 5.493071 45 H 9.229270 9.525623 2.744174 10.600428 10.868415 46 H 7.384610 6.650039 2.668755 8.634076 8.002273 47 H 11.240565 11.164895 4.653918 12.608473 12.543414 48 H 9.804329 8.857182 4.628125 11.028177 10.178680 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039560 8.844994 0.000000 24 C 7.829441 2.537078 9.800738 0.000000 25 C 2.089262 7.654324 5.589873 7.957149 0.000000 26 C 8.832794 3.023226 11.093425 1.402929 9.031048 27 C 8.047292 3.775617 9.772188 1.402359 7.829013 28 C 9.883715 4.406634 12.200189 2.424391 9.869779 29 C 9.185709 4.956929 11.006851 2.425270 8.778125 30 C 10.048540 5.215272 12.166151 2.801317 9.758557 31 C 11.280596 6.619937 13.437475 4.229631 10.842314 32 H 4.931893 4.210329 4.841152 5.685563 6.023752 33 H 3.201080 3.814189 6.125397 4.662862 3.870505 34 H 2.644240 4.596457 5.107484 6.057182 4.134350 35 H 6.395063 4.866620 5.723296 4.890093 6.515649 36 H 6.130175 5.780574 4.312123 6.390242 6.560754 37 H 6.992284 4.638615 5.929274 5.349268 7.579683 38 H 3.676277 5.656417 5.115816 5.627081 3.138940 39 H 4.673789 7.271883 3.372226 7.419975 4.258829 40 H 5.013291 8.508955 2.162165 9.982545 6.291769 41 H 5.752784 9.428332 2.144642 9.837118 5.505502 42 H 1.081205 6.933268 5.137602 8.217370 3.149046 43 H 7.602581 1.080620 9.816389 2.947120 8.460720 44 H 3.135031 8.473586 6.176472 8.521342 1.081467 45 H 8.944359 2.725138 11.329628 2.165027 9.367758 46 H 7.483420 4.041559 8.876569 2.146432 7.165987 47 H 10.712014 5.065681 13.185181 3.407462 10.756241 48 H 9.545960 5.899337 11.167621 3.408631 8.920392 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702589 5.025366 6.817167 6.259717 7.062559 34 H 7.053634 6.555508 8.283037 7.861991 8.645584 35 H 6.244821 4.653648 7.180606 5.842812 7.012836 36 H 7.699445 6.337544 8.754492 7.578685 8.706215 37 H 6.537383 5.502678 7.626073 6.756108 7.725676 38 H 6.922995 5.327107 7.787117 6.403016 7.564508 39 H 8.795971 7.039729 9.685871 8.116150 9.387694 40 H 11.140775 10.253854 12.380375 11.585373 12.589245 41 H 11.208768 9.502703 12.145387 10.583289 11.865236 42 H 9.154065 8.591941 10.284718 9.786097 10.577694 43 H 2.914466 4.322623 4.250906 5.322126 5.296513 44 H 9.592910 8.246321 10.320252 9.076027 10.086473 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382874 3.255850 0.000000 34 H 10.009802 2.600638 1.779359 0.000000 35 H 8.253071 3.058782 4.262310 4.741961 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031934 2.474114 4.856188 4.871233 1.774238 38 H 8.735334 4.031689 2.595585 3.460929 3.485531 39 H 10.537977 4.316349 4.524813 4.583189 3.536932 40 H 13.947803 4.492463 6.144168 4.647941 6.436523 41 H 13.011045 5.802907 6.595921 6.117685 5.550424 42 H 11.855609 4.892665 3.584227 2.543385 6.828134 43 H 6.630504 5.142562 4.653879 5.377230 5.923064 44 H 11.074444 6.955243 4.764883 5.186566 7.110754 45 H 4.579416 6.841225 5.856677 7.034504 6.728110 46 H 4.595268 5.568568 4.592263 6.086560 3.763764 47 H 2.674670 8.952492 7.678859 9.101170 8.210624 48 H 2.674656 8.044180 6.784404 8.412318 6.042139 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162292 4.703717 2.407473 0.000000 40 H 4.931365 6.133364 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394143 7.165906 4.506795 5.344431 4.653010 43 H 6.815863 5.598930 6.651011 8.332537 9.348818 44 H 7.244217 8.325856 3.662485 4.640545 7.107501 45 H 8.026938 6.781994 7.417731 9.289839 11.168929 46 H 5.484522 4.851583 4.468698 6.039645 9.508422 47 H 9.750017 8.557622 8.798366 10.735806 13.276508 48 H 7.809897 7.144172 6.524107 8.104362 11.935735 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473567 7.597262 0.000000 44 H 5.767384 4.166331 9.282278 0.000000 45 H 11.639435 9.143833 2.246343 10.011023 0.000000 46 H 8.494607 8.087759 4.795979 7.560078 4.296988 47 H 13.190856 11.066387 4.697619 11.212211 2.451832 48 H 10.536097 10.232417 6.345081 9.104409 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976943649 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 3.92D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 1 cycles NFock= 1 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 0.000000470 -0.000002882 -0.000001900 2 9 0.000000321 -0.000002237 -0.000000666 3 9 -0.000000078 0.000001170 -0.000000190 4 8 -0.000000185 0.000001353 0.000000540 5 7 -0.000000131 -0.000001016 0.000002835 6 7 0.000000121 -0.000000197 -0.000001277 7 7 -0.000000189 0.000000249 0.000003663 8 7 -0.000000195 -0.000001094 0.000004738 9 7 -0.000000278 0.000002474 -0.000000055 10 6 0.000000034 0.000000060 0.000000095 11 6 0.000000118 -0.000000380 -0.000001551 12 6 0.000000022 -0.000001170 0.000001205 13 6 -0.000000008 0.000000296 0.000000084 14 6 0.000000036 0.000000998 -0.000002635 15 6 0.000000254 -0.000000959 -0.000001547 16 6 -0.000000024 -0.000000827 -0.000000439 17 6 -0.000000271 0.000001775 0.000000254 18 6 0.000000104 -0.000001078 -0.000001337 19 6 0.000000121 -0.000000542 -0.000000529 20 6 -0.000000335 0.000002048 0.000000294 21 6 0.000000179 -0.000002046 0.000003452 22 6 0.000000397 -0.000002552 -0.000001691 23 6 -0.000000054 0.000000888 -0.000000057 24 6 -0.000000020 -0.000000301 -0.000001250 25 6 -0.000000332 0.000000305 0.000004673 26 6 0.000000279 -0.000001207 -0.000001092 27 6 -0.000000005 0.000001347 -0.000000762 28 6 0.000000262 -0.000000409 -0.000001120 29 6 -0.000000159 0.000002002 -0.000000261 30 6 -0.000000130 0.000001154 -0.000000635 31 6 -0.000000397 0.000001806 -0.000000133 32 1 0.000000261 -0.000001290 -0.000001979 33 1 0.000000091 -0.000001422 0.000001332 34 1 0.000000246 -0.000002379 0.000000794 35 1 -0.000000088 0.000001931 -0.000002263 36 1 -0.000000032 0.000001430 -0.000002698 37 1 0.000000142 0.000000670 -0.000003797 38 1 -0.000000259 0.000001382 0.000001677 39 1 -0.000000325 0.000002680 0.000000597 40 1 0.000000239 -0.000001473 -0.000000772 41 1 -0.000000396 0.000003203 0.000000503 42 1 0.000000145 -0.000002894 0.000003132 43 1 0.000000521 -0.000003460 -0.000001842 44 1 -0.000000444 0.000001007 0.000005652 45 1 0.000000366 -0.000002388 -0.000001419 46 1 -0.000000182 0.000001901 -0.000000572 47 1 0.000000174 -0.000001111 -0.000000981 48 1 -0.000000388 0.000003184 -0.000000070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005652 RMS 0.000001529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000082 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 Trust test= 0.00D+00 RLast= 7.53D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-1.51377468D-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: 0.17227 0.82773 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 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-3.14142 0.00000 0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00046 -0.00000 -0.00000 0.00000 0.00000 -0.00046 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.298155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701404 2.561202 2 9 0 -3.564268 -1.136271 1.728157 3 9 0 -6.998729 -1.092920 -1.443918 4 8 0 -0.864806 0.296727 -1.249743 5 7 0 -2.135870 2.031930 0.742653 6 7 0 1.551016 -1.019916 0.226968 7 7 0 -1.833834 2.740132 -0.365736 8 7 0 -3.515658 3.729802 0.759708 9 7 0 8.659642 0.910998 -1.678100 10 6 0 -1.554958 -0.206888 -0.135091 11 6 0 -0.884069 -1.560082 0.255058 12 6 0 -1.434244 0.798760 1.032641 13 6 0 -3.029953 -0.450577 -0.476174 14 6 0 -0.801549 -2.504411 -0.945357 15 6 0 0.479740 -1.381712 0.865188 16 6 0 -3.962326 -0.899059 0.459807 17 6 0 -3.507829 -0.232072 -1.769785 18 6 0 2.650979 -0.965565 1.052788 19 6 0 -5.296981 -1.122455 0.166627 20 6 0 -4.838922 -0.442370 -2.115215 21 6 0 -3.140118 2.632443 1.397396 22 6 0 2.402170 -1.304302 2.359829 23 6 0 -5.712415 -0.884552 -1.134630 24 6 0 3.947830 -0.566671 0.488039 25 6 0 -2.691146 3.746054 -0.312373 26 6 0 5.110779 -0.517989 1.271231 27 6 0 4.033781 -0.223706 -0.869016 28 6 0 6.322887 -0.139011 0.720167 29 6 0 5.241029 0.156790 -1.431902 30 6 0 6.395012 0.201340 -0.638390 31 6 0 7.643403 0.592569 -1.211575 32 1 0 -1.525328 -2.012128 1.017960 33 1 0 -0.377095 1.029834 1.187000 34 1 0 -1.850457 0.392214 1.954308 35 1 0 -0.146622 -2.086751 -1.711463 36 1 0 -1.792539 -2.664983 -1.377550 37 1 0 -0.401306 -3.472355 -0.632965 38 1 0 -1.066606 1.250586 -1.305570 39 1 0 -2.801696 0.105705 -2.519915 40 1 0 -5.984016 -1.469510 0.929108 41 1 0 -5.197461 -0.269626 -3.123644 42 1 0 -3.552799 2.246328 2.319141 43 1 0 3.084788 -1.344073 3.196603 44 1 0 -2.712544 4.514138 -1.073398 45 1 0 5.075995 -0.779203 2.323636 46 1 0 3.135610 -0.260023 -1.474977 47 1 0 7.215980 -0.105233 1.334842 48 1 0 5.296469 0.420283 -2.482795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430767 0.000000 3 F 8.744361 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057352 3.612345 6.180063 2.931923 0.000000 6 N 2.560017 5.332283 8.711793 3.122567 4.813817 7 N 5.913854 4.733422 6.521573 2.773213 1.349556 8 N 7.137550 4.961746 6.344005 4.780263 2.187893 9 N 9.346056 12.853710 15.787815 9.553844 11.120234 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835011 12 C 3.655271 2.960589 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080698 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222221 1.350345 3.589080 3.734581 3.465060 17 C 6.249070 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968281 4.388140 5.656420 19 C 6.530145 2.332566 2.343219 4.864602 4.502729 20 C 7.395752 4.108254 2.353428 4.133872 4.647156 21 C 5.939243 3.806903 6.069619 4.199994 1.340827 22 C 1.710502 6.002135 10.143475 5.124982 5.859993 23 C 7.489820 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635048 11.128188 5.189105 6.620345 25 C 7.055358 5.363134 6.576575 4.013980 2.087973 26 C 4.698444 8.709047 12.423477 6.536566 7.700352 27 C 4.972831 8.081363 11.081621 4.940846 6.763872 28 C 6.072933 9.988313 13.529918 7.465477 8.732930 29 C 6.289788 9.444111 12.303398 6.110155 7.916028 30 C 6.761423 10.323613 13.480218 7.286138 8.833702 31 C 8.185746 11.715067 14.740654 8.513437 10.075959 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258813 3.891392 7.434639 2.590950 2.072422 34 H 3.393703 2.307500 6.344940 3.353590 2.058699 35 H 4.382833 4.941123 6.928972 2.531786 5.190696 36 H 4.786435 3.888624 5.438769 3.106243 5.164700 37 H 3.829612 4.586558 7.060124 3.847236 5.932807 38 H 5.193122 4.597706 6.379753 0.976568 2.439066 39 H 6.457742 4.491118 4.495504 2.324085 3.846819 40 H 6.933469 2.569963 2.608202 5.837233 5.206062 41 H 8.351483 5.192145 2.596894 4.754383 5.442311 42 H 5.844887 3.433856 6.098001 4.874749 2.130485 43 H 2.445343 6.812449 11.102920 6.169401 6.683902 44 H 7.989798 6.364061 7.067374 4.607796 3.129209 45 H 4.428957 8.668116 12.652741 7.015681 7.900189 46 H 4.904737 7.477717 10.168555 4.045248 6.161124 47 H 6.771443 10.836580 14.517403 8.493571 9.611205 48 H 7.113936 9.933158 12.431450 6.284664 8.260786 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608566 10.732244 12.732890 0.000000 10 C 3.230971 2.969158 4.488045 10.390794 0.000000 11 C 2.494435 4.447390 5.929824 10.046181 1.559950 12 C 3.587265 2.425707 3.605244 10.452140 1.545800 13 C 4.669458 3.409329 4.386215 11.829841 1.533406 14 C 3.018714 5.376504 7.009925 10.085438 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553578 16 C 5.519580 4.296011 4.660023 12.929077 2.574573 17 C 5.495420 3.688849 4.700515 12.221389 2.546873 18 C 1.376535 5.988150 7.756273 6.861725 4.435826 19 C 6.849031 5.215014 5.202812 14.224108 3.864199 20 C 6.830131 4.713762 5.236719 13.573278 3.841973 21 C 6.059403 2.196954 1.323584 12.314884 3.594864 22 C 2.313965 6.459867 7.932420 7.769709 4.804977 23 C 7.391191 5.364040 5.450370 14.493977 4.329291 24 C 2.453224 6.715022 8.616098 5.392294 5.549632 25 C 6.403226 1.322767 1.352569 11.778928 4.116808 26 C 3.743572 7.843638 9.629165 4.830630 6.819573 27 C 2.828295 6.592915 8.676232 4.831227 5.636748 28 C 4.877498 8.717841 10.571956 3.509220 7.924425 29 C 4.213393 7.606843 9.708200 3.509466 6.928162 30 C 5.069971 8.615898 10.612545 2.590977 7.976339 31 C 6.464262 9.754255 11.758096 1.162663 9.295579 32 H 3.327769 4.959210 6.082588 10.933756 2.142264 33 H 2.973340 2.730970 4.162089 9.480798 2.159808 34 H 4.067903 3.300848 3.916563 11.132192 2.193589 35 H 2.788840 5.287387 7.161661 9.302575 2.828823 36 H 4.057103 5.499158 6.959187 11.051065 2.764485 37 H 3.250462 6.381108 7.969304 10.119627 3.498866 38 H 3.788904 1.921113 4.050895 9.739301 1.932030 39 H 5.268633 3.538001 4.939610 11.520391 2.709143 40 H 7.581019 6.051588 5.757980 15.063236 4.726869 41 H 7.571755 5.289488 5.822741 13.982230 4.712028 42 H 6.410496 3.226026 2.152651 12.919162 4.004109 43 H 3.358015 7.318731 8.674593 7.741258 5.824141 44 H 7.105959 2.102384 2.149524 11.944660 4.950608 45 H 4.108459 8.207568 9.828200 5.631447 7.095240 46 H 2.446425 5.909883 8.071673 5.650440 4.878478 47 H 5.844300 9.637800 11.410799 3.492092 8.893840 48 H 4.842046 7.791332 9.955919 3.492745 7.269601 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905584 4.275579 2.218705 19 C 4.435441 4.400203 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896117 2.530898 3.609350 6.111028 5.431395 22 C 3.910863 4.571912 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579222 7.045044 5.325980 3.582483 25 C 5.634057 3.474969 4.213471 6.560454 6.142895 26 C 6.169017 6.680426 8.326434 6.619272 4.728363 27 C 5.218686 5.878863 7.078286 5.346761 4.120637 28 C 7.360434 7.819855 9.434190 7.689387 5.975593 29 C 6.581057 7.144604 8.348142 6.620534 5.505769 30 C 7.542272 8.027858 9.448877 7.694530 6.305334 31 C 8.916428 9.353218 10.749395 8.998853 7.715491 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943597 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629054 5.707710 3.426358 5.391033 7.026957 42 H 5.086386 2.870333 3.919240 6.387162 5.615872 43 H 4.944812 5.449414 7.188720 5.797053 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.822012 8.582152 6.943211 4.859594 46 H 4.565194 5.319092 6.248847 4.562784 3.713248 47 H 8.300199 8.702580 10.410484 8.673876 6.872183 48 H 7.043914 7.602896 8.608962 6.935659 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814385 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286221 6.826508 4.501789 4.967780 22 C 6.654406 7.289135 1.372955 8.007505 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797216 1.469653 9.267078 9.165118 25 C 4.877421 4.314685 7.252677 5.542761 5.040444 26 C 9.117284 9.143847 2.509714 10.483654 10.510485 27 C 8.133855 7.595218 2.481094 9.430982 8.962459 28 C 10.316544 10.141573 3.778457 11.674541 11.520304 29 C 9.454900 8.764012 3.760549 10.735056 10.120836 30 C 10.473365 9.976681 4.270776 11.794201 11.348861 31 C 11.819959 11.195606 5.699072 13.126091 12.557710 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117467 35 H 4.548035 3.839394 4.089586 5.566263 4.988455 36 H 3.346990 3.002520 5.342229 4.128558 3.842474 37 H 4.527347 4.630581 4.294438 5.488990 5.574075 38 H 4.015311 2.893672 4.928854 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781610 7.099772 4.361672 5.342912 43 H 7.572972 8.328515 2.219775 8.915376 9.581944 44 H 5.763279 4.862503 7.957084 6.323619 5.493072 45 H 9.229273 9.525623 2.744174 10.600432 10.868415 46 H 7.384610 6.650036 2.668755 8.634075 8.002269 47 H 11.240568 11.164895 4.653919 12.608475 12.543413 48 H 9.804329 8.857178 4.628125 11.028175 10.178675 21 22 23 24 25 21 C 0.000000 22 C 6.865945 0.000000 23 C 5.039556 8.844995 0.000000 24 C 7.829449 2.537078 9.800737 0.000000 25 C 2.089262 7.654322 5.589874 7.957152 0.000000 26 C 8.832805 3.023227 11.093425 1.402929 9.031053 27 C 8.047300 3.775617 9.772186 1.402359 7.829017 28 C 9.883727 4.406634 12.200189 2.424391 9.869786 29 C 9.185718 4.956929 11.006849 2.425270 8.778131 30 C 10.048551 5.215272 12.166150 2.801317 9.758563 31 C 11.280608 6.619937 13.437473 4.229631 10.842322 32 H 4.931892 4.210329 4.841154 5.685563 6.023751 33 H 3.201081 3.814189 6.125397 4.662870 3.870505 34 H 2.644240 4.596461 5.107484 6.057189 4.134350 35 H 6.395061 4.866620 5.723292 4.890092 6.515648 36 H 6.130172 5.780574 4.312120 6.390240 6.560754 37 H 6.992282 4.638615 5.929273 5.349264 7.579682 38 H 3.676276 5.656413 5.115817 5.627080 3.138939 39 H 4.673784 7.271881 3.372226 7.419972 4.258827 40 H 5.013290 8.508959 2.162165 9.982546 6.291771 41 H 5.752779 9.428331 2.144642 9.837115 5.505501 42 H 1.081205 6.933274 5.137595 8.217380 3.149046 43 H 7.602584 1.080620 9.816391 2.947120 8.460717 44 H 3.135031 8.473583 6.176474 8.521344 1.081467 45 H 8.944370 2.725139 11.329630 2.165027 9.367763 46 H 7.483425 4.041559 8.876566 2.146432 7.165989 47 H 10.712028 5.065681 13.185182 3.407462 10.756249 48 H 9.545969 5.899337 11.167617 3.408631 8.920397 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806946 6.137004 8.074140 7.515958 8.388964 33 H 5.702597 5.025374 6.817176 6.259726 7.062569 34 H 7.053643 6.555515 8.283047 7.861999 8.645593 35 H 6.244818 4.653646 7.180604 5.842809 7.012833 36 H 7.699443 6.337542 8.754489 7.578683 8.706213 37 H 6.537379 5.502675 7.626068 6.756103 7.725671 38 H 6.922994 5.327106 7.787117 6.403016 7.564508 39 H 8.795968 7.039725 9.685868 8.116146 9.387690 40 H 11.140778 10.253855 12.380378 11.585373 12.589246 41 H 11.208766 9.502698 12.145384 10.583284 11.865231 42 H 9.154078 8.591950 10.284733 9.786108 10.577708 43 H 2.914466 4.322623 4.250906 5.322126 5.296513 44 H 9.592913 8.246323 10.320256 9.076031 10.086478 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382884 3.255848 0.000000 34 H 10.009812 2.600637 1.779359 0.000000 35 H 8.253068 3.058782 4.262313 4.741961 0.000000 36 H 9.983796 2.497216 4.715089 4.522287 1.776201 37 H 9.031928 2.474115 4.856188 4.871233 1.774238 38 H 8.735335 4.031689 2.595585 3.460929 3.485532 39 H 10.537974 4.316352 4.524812 4.583188 3.536930 40 H 13.947804 4.492464 6.144168 4.647941 6.436518 41 H 13.011040 5.802909 6.595921 6.117684 5.550420 42 H 11.855623 4.892663 3.584229 2.543386 6.828131 43 H 6.630504 5.142563 4.653877 5.377233 5.923065 44 H 11.074450 6.955243 4.764882 5.186566 7.110754 45 H 4.579416 6.841225 5.856684 7.034512 6.728109 46 H 4.595268 5.568568 4.592271 6.086565 3.763763 47 H 2.674670 8.952492 7.678868 9.101180 8.210621 48 H 2.674656 8.044179 6.784414 8.412326 6.042137 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162295 4.703718 2.407473 0.000000 40 H 4.931360 6.133361 6.047614 4.950174 0.000000 41 H 4.514429 6.282042 4.762394 2.499009 4.299208 42 H 6.394138 7.165903 4.506793 5.344425 4.653005 43 H 6.815863 5.598930 6.651006 8.332535 9.348822 44 H 7.244218 8.325856 3.662485 4.640543 7.107504 45 H 8.026936 6.781990 7.417730 9.289837 11.168934 46 H 5.484521 4.851580 4.468697 6.039641 9.508421 47 H 9.750015 8.557617 8.798366 10.735804 13.276512 48 H 7.809895 7.144168 6.524107 8.104358 11.935734 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473567 7.597268 0.000000 44 H 5.767384 4.166331 9.282274 0.000000 45 H 11.639434 9.143848 2.246343 10.011027 0.000000 46 H 8.494602 8.087765 4.795979 7.560079 4.296988 47 H 13.190854 11.066403 4.697619 11.212217 2.451832 48 H 10.536091 10.232427 6.345081 9.104413 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976290724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2407 903. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2822 2488. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000453 -0.000002892 -0.000001952 2 9 0.000000311 -0.000002230 -0.000000700 3 9 -0.000000128 0.000001162 -0.000000188 4 8 -0.000000200 0.000001343 0.000000553 5 7 -0.000000050 -0.000000977 0.000002704 6 7 0.000000093 -0.000000183 -0.000001239 7 7 -0.000000243 0.000000251 0.000003487 8 7 -0.000000160 -0.000001077 0.000004848 9 7 -0.000000286 0.000002473 -0.000000029 10 6 0.000000012 0.000000010 0.000000085 11 6 0.000000115 -0.000000364 -0.000001555 12 6 0.000000069 -0.000001273 0.000001200 13 6 -0.000000040 0.000000333 -0.000000005 14 6 0.000000037 0.000000999 -0.000002645 15 6 0.000000198 -0.000000983 -0.000001552 16 6 0.000000105 -0.000000807 -0.000000375 17 6 -0.000000221 0.000001766 0.000000325 18 6 0.000000184 -0.000001043 -0.000001354 19 6 0.000000102 -0.000000561 -0.000000454 20 6 -0.000000276 0.000002068 0.000000262 21 6 0.000000054 -0.000001867 0.000003536 22 6 0.000000428 -0.000002560 -0.000001700 23 6 -0.000000090 0.000000898 -0.000000135 24 6 0.000000100 -0.000000311 -0.000001080 25 6 -0.000000300 0.000000144 0.000004750 26 6 0.000000201 -0.000001122 -0.000001178 27 6 -0.000000085 0.000001234 -0.000000714 28 6 0.000000112 -0.000000406 -0.000000932 29 6 -0.000000190 0.000001951 -0.000000400 30 6 -0.000000098 0.000001138 -0.000000547 31 6 -0.000000248 0.000001856 -0.000000232 32 1 0.000000272 -0.000001291 -0.000001982 33 1 0.000000089 -0.000001405 0.000001333 34 1 0.000000237 -0.000002384 0.000000809 35 1 -0.000000097 0.000001926 -0.000002252 36 1 -0.000000015 0.000001432 -0.000002691 37 1 0.000000141 0.000000675 -0.000003800 38 1 -0.000000269 0.000001398 0.000001687 39 1 -0.000000348 0.000002667 0.000000606 40 1 0.000000220 -0.000001479 -0.000000758 41 1 -0.000000408 0.000003199 0.000000506 42 1 0.000000155 -0.000002891 0.000003156 43 1 0.000000521 -0.000003466 -0.000001844 44 1 -0.000000452 0.000001017 0.000005638 45 1 0.000000370 -0.000002336 -0.000001464 46 1 -0.000000190 0.000001868 -0.000000609 47 1 0.000000179 -0.000001064 -0.000000992 48 1 -0.000000367 0.000003163 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000012 Search for a local minimum. Step number 201 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 201 DE= 2.27D-12 DEPred=-5.30D-12 R=-4.29D-01 Trust test=-4.29D-01 RLast= 1.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-2.59187588D-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: 0.92026 0.07974 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 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1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 -0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 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0.00515 D25 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 -0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 -0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 -0.00000 -0.00000 -0.00000 3.13836 D30 -0.92398 0.00000 0.00000 0.00000 0.00000 -0.92398 D31 1.24452 0.00000 0.00000 0.00000 0.00000 1.24452 D32 -2.99043 0.00000 0.00000 0.00000 0.00000 -2.99043 D33 -2.99451 0.00000 0.00000 0.00000 0.00000 -2.99451 D34 -0.82601 0.00000 0.00000 0.00000 0.00000 -0.82601 D35 1.22223 0.00000 0.00000 0.00000 0.00000 1.22223 D36 1.17263 0.00000 0.00000 0.00000 0.00000 1.17263 D37 -2.94206 0.00000 0.00000 0.00000 0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 0.00000 0.00000 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 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1.06340 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91791 -0.00000 0.00000 0.00000 0.00000 1.91791 D64 -1.25099 -0.00000 0.00000 0.00000 0.00000 -1.25098 D65 -2.18512 -0.00000 0.00000 0.00000 0.00000 -2.18512 D66 0.92917 0.00000 0.00000 0.00000 0.00000 0.92917 D67 -0.12000 -0.00000 0.00000 0.00000 0.00000 -0.11999 D68 2.99429 0.00000 0.00000 0.00000 0.00000 2.99429 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11885 -0.00000 -0.00000 -0.00000 -0.00000 -3.11885 D90 0.02299 -0.00000 -0.00000 -0.00000 -0.00000 0.02298 D91 0.02159 -0.00000 -0.00000 -0.00000 -0.00000 0.02159 D92 -3.11975 -0.00000 -0.00000 -0.00000 -0.00000 -3.11975 D93 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 -0.00000 0.00000 0.00000 0.00200 D103 0.00023 0.00000 -0.00000 0.00000 0.00000 0.00023 D104 -3.13983 -0.00000 -0.00000 0.00000 0.00000 -3.13983 D105 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00046 -0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.367813D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701413 2.561199 2 9 0 -3.564266 -1.136266 1.728160 3 9 0 -6.998733 -1.092916 -1.443910 4 8 0 -0.864808 0.296723 -1.249747 5 7 0 -2.135866 2.031930 0.742649 6 7 0 1.551015 -1.019917 0.226967 7 7 0 -1.833832 2.740129 -0.365742 8 7 0 -3.515650 3.729805 0.759707 9 7 0 8.659639 0.911011 -1.678094 10 6 0 -1.554958 -0.206891 -0.135094 11 6 0 -0.884070 -1.560085 0.255055 12 6 0 -1.434240 0.798759 1.032636 13 6 0 -3.029954 -0.450577 -0.476174 14 6 0 -0.801551 -2.504414 -0.945359 15 6 0 0.479739 -1.381716 0.865186 16 6 0 -3.962326 -0.899056 0.459810 17 6 0 -3.507831 -0.232074 -1.769785 18 6 0 2.650978 -0.965568 1.052787 19 6 0 -5.296982 -1.122450 0.166632 20 6 0 -4.838925 -0.442371 -2.115212 21 6 0 -3.140109 2.632446 1.397395 22 6 0 2.402169 -1.304310 2.359828 23 6 0 -5.712418 -0.884550 -1.134625 24 6 0 3.947829 -0.566672 0.488040 25 6 0 -2.691143 3.746053 -0.312378 26 6 0 5.110778 -0.517989 1.271233 27 6 0 4.033780 -0.223703 -0.869014 28 6 0 6.322885 -0.139008 0.720170 29 6 0 5.241028 0.156796 -1.431899 30 6 0 6.395010 0.201346 -0.638386 31 6 0 7.643400 0.592578 -1.211569 32 1 0 -1.525329 -2.012130 1.017958 33 1 0 -0.377090 1.029832 1.186993 34 1 0 -1.850452 0.392214 1.954305 35 1 0 -0.146623 -2.086755 -1.711465 36 1 0 -1.792540 -2.664985 -1.377552 37 1 0 -0.401309 -3.472358 -0.632967 38 1 0 -1.066607 1.250581 -1.305576 39 1 0 -2.801699 0.105699 -2.519916 40 1 0 -5.984016 -1.469503 0.929115 41 1 0 -5.197465 -0.269629 -3.123641 42 1 0 -3.552787 2.246333 2.319142 43 1 0 3.084787 -1.344083 3.196601 44 1 0 -2.712542 4.514136 -1.073404 45 1 0 5.075994 -0.779206 2.323637 46 1 0 3.135609 -0.260020 -1.474976 47 1 0 7.215977 -0.105232 1.334845 48 1 0 5.296467 0.420293 -2.482791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430766 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596249 4.267138 6.292363 0.000000 5 N 5.057355 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711794 3.122568 4.813812 7 N 5.913859 4.733420 6.521570 2.773213 1.349556 8 N 7.137553 4.961745 6.344008 4.780264 2.187893 9 N 9.346056 12.853706 15.787817 9.553843 11.120224 10 C 3.849589 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087574 6.363477 2.390092 3.835011 12 C 3.655274 2.960589 6.377719 2.405321 1.448130 13 C 5.008298 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080701 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832168 3.016273 4.302253 16 C 5.222220 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388142 5.656416 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395752 4.108254 2.353428 4.133872 4.647156 21 C 5.939245 3.806903 6.069622 4.199995 1.340827 22 C 1.710503 6.002132 10.143474 5.124986 5.859994 23 C 7.489818 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635044 11.128188 5.189106 6.620340 25 C 7.055363 5.363132 6.576574 4.013981 2.087973 26 C 4.698444 8.709043 12.423477 6.536568 7.700346 27 C 4.972831 8.081360 11.081623 4.940846 6.763864 28 C 6.072933 9.988309 13.529918 7.465478 8.732923 29 C 6.289788 9.444108 12.303400 6.110154 7.916018 30 C 6.761423 10.323609 13.480219 7.286138 8.833693 31 C 8.185746 11.715063 14.740656 8.513436 10.075949 32 H 2.767333 2.329975 6.071564 3.302965 4.099142 33 H 3.258819 3.891392 7.434639 2.590950 2.072422 34 H 3.393704 2.307499 6.344941 3.353590 2.058699 35 H 4.382831 4.941126 6.928976 2.531786 5.190696 36 H 4.786434 3.888629 5.438772 3.106241 5.164700 37 H 3.829609 4.586561 7.060126 3.847236 5.932807 38 H 5.193127 4.597705 6.379752 0.976568 2.439067 39 H 6.457743 4.491118 4.495504 2.324085 3.846821 40 H 6.933466 2.569963 2.608202 5.837233 5.206060 41 H 8.351482 5.192145 2.596894 4.754382 5.442312 42 H 5.844887 3.433857 6.098007 4.874750 2.130485 43 H 2.445343 6.812445 11.102919 6.169405 6.683903 44 H 7.989804 6.364058 7.067371 4.607797 3.129209 45 H 4.428957 8.668112 12.652740 7.015684 7.900185 46 H 4.904736 7.477714 10.168557 4.045247 6.161115 47 H 6.771443 10.836576 14.517403 8.493572 9.611198 48 H 7.113936 9.933155 12.431452 6.284662 8.260775 6 7 8 9 10 6 N 0.000000 7 N 5.093765 0.000000 8 N 6.965254 2.252688 0.000000 9 N 7.608566 10.732235 12.732876 0.000000 10 C 3.230970 2.969157 4.488046 10.390791 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587260 2.425707 3.605244 10.452131 1.545800 13 C 4.669458 3.409327 4.386217 11.829840 1.533406 14 C 3.018716 5.376503 7.009926 10.085441 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519579 4.296009 4.660023 12.929075 2.574573 17 C 5.495420 3.688848 4.700519 12.221390 2.546873 18 C 1.376535 5.988150 7.756269 6.861725 4.435825 19 C 6.849030 5.215011 5.202813 14.224107 3.864199 20 C 6.830132 4.713760 5.236723 13.573280 3.841973 21 C 6.059398 2.196954 1.323584 12.314870 3.594866 22 C 2.313965 6.459870 7.932420 7.769709 4.804978 23 C 7.391192 5.364038 5.450372 14.493978 4.329291 24 C 2.453224 6.715019 8.616091 5.392294 5.549630 25 C 6.403224 1.322767 1.352569 11.778917 4.116809 26 C 3.743572 7.843636 9.629157 4.830630 6.819572 27 C 2.828295 6.592909 8.676223 4.831227 5.636746 28 C 4.877499 8.717837 10.571946 3.509220 7.924424 29 C 4.213394 7.606835 9.708189 3.509466 6.928159 30 C 5.069971 8.615892 10.612533 2.590977 7.976336 31 C 6.464262 9.754247 11.758083 1.162663 9.295576 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973333 2.730970 4.162089 9.480786 2.159808 34 H 4.067897 3.300848 3.916563 11.132182 2.193589 35 H 2.788842 5.287386 7.161662 9.302578 2.828823 36 H 4.057104 5.499156 6.959189 11.051068 2.764484 37 H 3.250465 6.381107 7.969305 10.119634 3.498866 38 H 3.788904 1.921113 4.050896 9.739298 1.932030 39 H 5.268634 3.538001 4.939615 11.520393 2.709143 40 H 7.581018 6.051585 5.757980 15.063234 4.726869 41 H 7.571756 5.289487 5.822745 13.982233 4.712028 42 H 6.410490 3.226026 2.152651 12.919146 4.004111 43 H 3.358015 7.318736 8.674593 7.741258 5.824142 44 H 7.105958 2.102384 2.149524 11.944650 4.950608 45 H 4.108459 8.207568 9.828194 5.631447 7.095239 46 H 2.446425 5.909876 8.071664 5.650440 4.878475 47 H 5.844300 9.637797 11.410789 3.492092 8.893838 48 H 4.842046 7.791322 9.955906 3.492745 7.269598 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570394 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571911 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526041 24 C 4.938461 5.579216 7.045044 5.325982 3.582483 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169017 6.680420 8.326433 6.619274 4.728363 27 C 5.218687 5.878856 7.078286 5.346764 4.120637 28 C 7.360434 7.819849 9.434189 7.689389 5.975593 29 C 6.581057 7.144596 8.348141 6.620537 5.505769 30 C 7.542272 8.027850 9.448876 7.694533 6.305335 31 C 8.916428 9.353209 10.749394 8.998857 7.715491 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234963 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615870 43 H 4.944812 5.449415 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.822009 8.582152 6.943212 4.859594 46 H 4.565194 5.319084 6.248847 4.562787 3.713248 47 H 8.300199 8.702574 10.410483 8.673878 6.872183 48 H 7.043915 7.602887 8.608961 6.935663 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286225 6.826503 4.501791 4.967784 22 C 6.654405 7.289135 1.372955 8.007503 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797217 1.469653 9.267077 9.165120 25 C 4.877420 4.314686 7.252675 5.542759 5.040445 26 C 9.117282 9.143848 2.509714 10.483653 10.510486 27 C 8.133854 7.595219 2.481094 9.430982 8.962461 28 C 10.316542 10.141574 3.778457 11.674539 11.520305 29 C 9.454899 8.764013 3.760549 10.735055 10.120838 30 C 10.473363 9.976682 4.270776 11.794200 11.348862 31 C 11.819956 11.195607 5.699072 13.126090 12.557712 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628888 5.466149 5.742814 34 H 2.891524 4.123771 4.787397 4.167559 5.117467 35 H 4.548038 3.839396 4.089587 5.566267 4.988457 36 H 3.346995 3.002519 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488993 5.574075 38 H 4.015311 2.893672 4.928856 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781616 7.099765 4.361676 5.342918 43 H 7.572971 8.328515 2.219775 8.915373 9.581944 44 H 5.763276 4.862504 7.957084 6.323616 5.493071 45 H 9.229271 9.525624 2.744174 10.600429 10.868415 46 H 7.384609 6.650037 2.668755 8.634075 8.002271 47 H 11.240566 11.164895 4.653919 12.608473 12.543414 48 H 9.804327 8.857180 4.628125 11.028175 10.178678 21 22 23 24 25 21 C 0.000000 22 C 6.865943 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829441 2.537078 9.800737 0.000000 25 C 2.089262 7.654324 5.589873 7.957148 0.000000 26 C 8.832796 3.023227 11.093425 1.402929 9.031049 27 C 8.047290 3.775617 9.772186 1.402359 7.829010 28 C 9.883716 4.406634 12.200189 2.424391 9.869780 29 C 9.185706 4.956929 11.006850 2.425270 8.778122 30 C 10.048539 5.215272 12.166151 2.801317 9.758555 31 C 11.280595 6.619937 13.437474 4.229631 10.842312 32 H 4.931893 4.210329 4.841152 5.685563 6.023752 33 H 3.201080 3.814190 6.125397 4.662862 3.870505 34 H 2.644240 4.596458 5.107484 6.057182 4.134350 35 H 6.395063 4.866620 5.723296 4.890093 6.515649 36 H 6.130175 5.780574 4.312122 6.390242 6.560754 37 H 6.992284 4.638614 5.929274 5.349268 7.579683 38 H 3.676277 5.656417 5.115816 5.627080 3.138940 39 H 4.673788 7.271883 3.372226 7.419974 4.258829 40 H 5.013290 8.508956 2.162165 9.982545 6.291769 41 H 5.752783 9.428332 2.144642 9.837117 5.505502 42 H 1.081205 6.933270 5.137601 8.217370 3.149046 43 H 7.602582 1.080620 9.816389 2.947120 8.460720 44 H 3.135031 8.473586 6.176473 8.521341 1.081467 45 H 8.944363 2.725139 11.329629 2.165027 9.367762 46 H 7.483415 4.041559 8.876568 2.146432 7.165982 47 H 10.712017 5.065681 13.185182 3.407462 10.756243 48 H 9.545956 5.899337 11.167619 3.408630 8.920386 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388964 33 H 5.702591 5.025364 6.817168 6.259715 7.062559 34 H 7.053636 6.555506 8.283038 7.861990 8.645583 35 H 6.244820 4.653649 7.180606 5.842813 7.012836 36 H 7.699445 6.337544 8.754492 7.578686 8.706216 37 H 6.537382 5.502680 7.626073 6.756110 7.725676 38 H 6.922995 5.327104 7.787117 6.403013 7.564506 39 H 8.795970 7.039727 9.685870 8.116148 9.387692 40 H 11.140775 10.253854 12.380375 11.585372 12.589244 41 H 11.208768 9.502701 12.145386 10.583287 11.865234 42 H 9.154068 8.591939 10.284720 9.786095 10.577694 43 H 2.914466 4.322623 4.250906 5.322126 5.296513 44 H 9.592911 8.246317 10.320252 9.076023 10.086471 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382873 3.255850 0.000000 34 H 10.009802 2.600638 1.779359 0.000000 35 H 8.253071 3.058782 4.262310 4.741961 0.000000 36 H 9.983799 2.497216 4.715089 4.522288 1.776201 37 H 9.031934 2.474114 4.856188 4.871233 1.774238 38 H 8.735332 4.031689 2.595585 3.460929 3.485531 39 H 10.537976 4.316350 4.524812 4.583189 3.536931 40 H 13.947802 4.492463 6.144168 4.647941 6.436522 41 H 13.011043 5.802907 6.595921 6.117685 5.550423 42 H 11.855608 4.892665 3.584228 2.543386 6.828133 43 H 6.630504 5.142562 4.653879 5.377231 5.923064 44 H 11.074441 6.955243 4.764882 5.186566 7.110754 45 H 4.579416 6.841225 5.856680 7.034506 6.728109 46 H 4.595268 5.568568 4.592260 6.086557 3.763766 47 H 2.674669 8.952492 7.678861 9.101171 8.210623 48 H 2.674656 8.044180 6.784402 8.412316 6.042141 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162292 4.703717 2.407473 0.000000 40 H 4.931365 6.133364 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394143 7.165905 4.506795 5.344430 4.653009 43 H 6.815863 5.598929 6.651011 8.332537 9.348819 44 H 7.244217 8.325856 3.662485 4.640545 7.107501 45 H 8.026937 6.781992 7.417733 9.289839 11.168931 46 H 5.484524 4.851586 4.468694 6.039643 9.508421 47 H 9.750017 8.557621 8.798366 10.735806 13.276509 48 H 7.809898 7.144175 6.524103 8.104360 11.935733 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473567 7.597264 0.000000 44 H 5.767384 4.166331 9.282279 0.000000 45 H 11.639436 9.143838 2.246343 10.011026 0.000000 46 H 8.494605 8.087755 4.795979 7.560072 4.296988 47 H 13.190856 11.066390 4.697619 11.212213 2.451832 48 H 10.536095 10.232414 6.345081 9.104403 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977148731 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3301. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3630 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3301. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2716 1893. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000438 -0.000002898 -0.000001915 2 9 0.000000303 -0.000002231 -0.000000724 3 9 -0.000000137 0.000001157 -0.000000192 4 8 -0.000000189 0.000001359 0.000000580 5 7 0.000000001 -0.000000995 0.000002638 6 7 0.000000108 -0.000000178 -0.000001251 7 7 -0.000000253 0.000000312 0.000003495 8 7 -0.000000176 -0.000001111 0.000004836 9 7 -0.000000267 0.000002474 -0.000000040 10 6 -0.000000022 0.000000043 0.000000052 11 6 0.000000144 -0.000000379 -0.000001538 12 6 0.000000094 -0.000001305 0.000001219 13 6 -0.000000042 0.000000317 -0.000000002 14 6 0.000000032 0.000001007 -0.000002645 15 6 0.000000209 -0.000000972 -0.000001547 16 6 0.000000157 -0.000000810 -0.000000352 17 6 -0.000000235 0.000001768 0.000000315 18 6 0.000000214 -0.000001045 -0.000001395 19 6 0.000000089 -0.000000573 -0.000000432 20 6 -0.000000241 0.000002078 0.000000255 21 6 -0.000000030 -0.000001825 0.000003587 22 6 0.000000406 -0.000002540 -0.000001721 23 6 -0.000000110 0.000000899 -0.000000161 24 6 0.000000115 -0.000000320 -0.000001036 25 6 -0.000000232 0.000000097 0.000004742 26 6 0.000000191 -0.000001126 -0.000001190 27 6 -0.000000121 0.000001229 -0.000000676 28 6 0.000000085 -0.000000422 -0.000000910 29 6 -0.000000184 0.000001963 -0.000000439 30 6 -0.000000072 0.000001134 -0.000000531 31 6 -0.000000267 0.000001854 -0.000000227 32 1 0.000000265 -0.000001279 -0.000001981 33 1 0.000000091 -0.000001401 0.000001336 34 1 0.000000227 -0.000002381 0.000000821 35 1 -0.000000098 0.000001922 -0.000002257 36 1 -0.000000011 0.000001433 -0.000002690 37 1 0.000000140 0.000000677 -0.000003801 38 1 -0.000000261 0.000001393 0.000001682 39 1 -0.000000362 0.000002673 0.000000618 40 1 0.000000213 -0.000001486 -0.000000753 41 1 -0.000000411 0.000003200 0.000000512 42 1 0.000000151 -0.000002915 0.000003165 43 1 0.000000519 -0.000003464 -0.000001839 44 1 -0.000000452 0.000001031 0.000005631 45 1 0.000000361 -0.000002327 -0.000001484 46 1 -0.000000190 0.000001868 -0.000000625 47 1 0.000000180 -0.000001063 -0.000000991 48 1 -0.000000372 0.000003158 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001525 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 0.000000015 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 Trust test= 0.00D+00 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.49429531D-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= 4.96231663D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 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D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000408 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-9.078623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701375 2.561196 2 9 0 -3.564268 -1.136304 1.728141 3 9 0 -6.998722 -1.092929 -1.443942 4 8 0 -0.864809 0.296760 -1.249728 5 7 0 -2.135894 2.031928 0.742685 6 7 0 1.551022 -1.019909 0.226958 7 7 0 -1.833857 2.740146 -0.365692 8 7 0 -3.515695 3.729789 0.759756 9 7 0 8.659670 0.910923 -1.678117 10 6 0 -1.554961 -0.206875 -0.135086 11 6 0 -0.884064 -1.560070 0.255048 12 6 0 -1.434260 0.798759 1.032660 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801540 -2.504385 -0.945377 15 6 0 0.479744 -1.381698 0.865179 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507828 -0.232047 -1.769786 18 6 0 2.650983 -0.965550 1.052780 19 6 0 -5.296978 -1.122476 0.166606 20 6 0 -4.838918 -0.442350 -2.115222 21 6 0 -3.140149 2.632424 1.397431 22 6 0 2.402170 -1.304275 2.359824 23 6 0 -5.712411 -0.884556 -1.134647 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691177 3.746062 -0.312320 26 6 0 5.110768 -0.517897 1.271247 27 6 0 4.033814 -0.223810 -0.869049 28 6 0 6.322881 -0.138939 0.720180 29 6 0 5.241067 0.156666 -1.431938 30 6 0 6.395030 0.201303 -0.638402 31 6 0 7.643427 0.592511 -1.211589 32 1 0 -1.525320 -2.012127 1.017945 33 1 0 -0.377113 1.029839 1.187027 34 1 0 -1.850474 0.392197 1.954320 35 1 0 -0.146616 -2.086714 -1.711480 36 1 0 -1.792529 -2.664958 -1.377570 37 1 0 -0.401291 -3.472330 -0.632995 38 1 0 -1.066614 1.250618 -1.305543 39 1 0 -2.801696 0.105748 -2.519909 40 1 0 -5.984012 -1.469550 0.929080 41 1 0 -5.197456 -0.269592 -3.123650 42 1 0 -3.552832 2.246292 2.319168 43 1 0 3.084787 -1.344046 3.196599 44 1 0 -2.712577 4.514156 -1.073335 45 1 0 5.075963 -0.779020 2.323674 46 1 0 3.135658 -0.260193 -1.475029 47 1 0 7.215957 -0.105092 1.334875 48 1 0 5.296526 0.420077 -2.482850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057328 3.612350 6.180062 2.931923 0.000000 6 N 2.560017 5.332288 8.711795 3.122573 4.813838 7 N 5.913829 4.733427 6.521574 2.773213 1.349556 8 N 7.137526 4.961753 6.344003 4.780262 2.187893 9 N 9.346056 12.853730 15.787828 9.553869 11.120302 10 C 3.849575 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087568 6.363476 2.390092 3.835011 12 C 3.655249 2.960591 6.377717 2.405321 1.448130 13 C 5.008291 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080687 6.375409 2.818341 5.020775 15 C 1.747011 4.142336 7.832169 3.016268 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465062 17 C 6.249065 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254167 9.968282 4.388139 5.656432 19 C 6.530143 2.332566 2.343219 4.864602 4.502731 20 C 7.395749 4.108254 2.353428 4.133874 4.647152 21 C 5.939221 3.806909 6.069616 4.199993 1.340827 22 C 1.710502 6.002135 10.143475 5.124972 5.859984 23 C 7.489818 3.587959 1.339283 4.990791 4.982141 24 C 3.975890 7.635057 11.128192 5.189112 6.620374 25 C 7.055333 5.363140 6.576575 4.013980 2.087973 26 C 4.698444 8.709042 12.423472 6.536551 7.700330 27 C 4.972833 8.081391 11.081638 4.940892 6.763973 28 C 6.072932 9.988315 13.529916 7.465471 8.732928 29 C 6.289789 9.444141 12.303417 6.110200 7.916132 30 C 6.761423 10.323630 13.480227 7.286158 8.833756 31 C 8.185746 11.715086 14.740665 8.513459 10.076022 32 H 2.767336 2.329968 6.071568 3.302965 4.099139 33 H 3.258785 3.891393 7.434638 2.590950 2.072422 34 H 3.393685 2.307501 6.344939 3.353590 2.058699 35 H 4.382842 4.941114 6.928963 2.531791 5.190699 36 H 4.786444 3.888609 5.438761 3.106249 5.164699 37 H 3.829630 4.586546 7.060119 3.847239 5.932807 38 H 5.193103 4.597707 6.379755 0.976568 2.439066 39 H 6.457736 4.491118 4.495504 2.324087 3.846814 40 H 6.933468 2.569963 2.608202 5.837234 5.206064 41 H 8.351480 5.192145 2.596894 4.754384 5.442306 42 H 5.844866 3.433861 6.097996 4.874747 2.130485 43 H 2.445342 6.812448 11.102920 6.169390 6.683891 44 H 7.989772 6.364067 7.067375 4.607796 3.129209 45 H 4.428956 8.668097 12.652727 7.015645 7.900116 46 H 4.904740 7.477759 10.168583 4.045330 6.161277 47 H 6.771441 10.836573 14.517395 8.493553 9.611174 48 H 7.113938 9.933198 12.431477 6.284731 8.260932 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965280 2.252689 0.000000 9 N 7.608567 10.732316 12.732978 0.000000 10 C 3.230981 2.969158 4.488044 10.390819 0.000000 11 C 2.494435 4.447391 5.929824 10.046183 1.559950 12 C 3.587286 2.425706 3.605244 10.452191 1.545800 13 C 4.669464 3.409329 4.386214 11.829862 1.533406 14 C 3.018706 5.376506 7.009924 10.085421 2.550052 15 C 1.298405 4.884403 6.488601 8.867675 2.553578 16 C 5.519585 4.296014 4.660025 12.929096 2.574573 17 C 5.495424 3.688847 4.700509 12.221407 2.546873 18 C 1.376536 5.988158 7.756287 6.861725 4.435829 19 C 6.849034 5.215017 5.202814 14.224125 3.864198 20 C 6.830134 4.713760 5.236713 13.573293 3.841973 21 C 6.059425 2.196954 1.323584 12.314962 3.594864 22 C 2.313965 6.459854 7.932411 7.769709 4.804972 23 C 7.391194 5.364041 5.450367 14.493992 4.329291 24 C 2.453225 6.715048 8.616131 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779013 4.116808 26 C 3.743573 7.843611 9.629139 4.830630 6.819564 27 C 2.828296 6.593023 8.676349 4.831227 5.636789 28 C 4.877500 8.717833 10.571953 3.509220 7.924424 29 C 4.213395 7.606957 9.708327 3.509466 6.928203 30 C 5.069972 8.615955 10.612612 2.590977 7.976359 31 C 6.464264 9.754321 11.758176 1.162663 9.295602 32 H 3.327768 4.959208 6.082585 10.933755 2.142264 33 H 2.973366 2.730969 4.162089 9.480856 2.159808 34 H 4.067923 3.300848 3.916563 11.132241 2.193589 35 H 2.788833 5.287391 7.161662 9.302560 2.828824 36 H 4.057097 5.499160 6.959184 11.051050 2.764485 37 H 3.250448 6.381109 7.969302 10.119594 3.498866 38 H 3.788915 1.921113 4.050894 9.739343 1.932030 39 H 5.268638 3.537997 4.939602 11.520410 2.709144 40 H 7.581022 6.051593 5.757984 15.063251 4.726869 41 H 7.571757 5.289485 5.822732 13.982243 4.712028 42 H 6.410518 3.226026 2.152651 12.919238 4.004108 43 H 3.358015 7.318716 8.674581 7.741257 5.824135 44 H 7.105978 2.102384 2.149524 11.944750 4.950608 45 H 4.108461 8.207487 9.828112 5.631446 7.095211 46 H 2.446426 5.910054 8.071847 5.650439 4.878545 47 H 5.844301 9.637761 11.410759 3.492093 8.893827 48 H 4.842047 7.791498 9.956100 3.492745 7.269659 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066616 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813409 4.486562 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672382 4.449988 5.905587 4.275577 2.218705 19 C 4.435439 4.400202 2.450311 4.832715 5.824578 20 C 4.744297 4.800126 2.441084 4.681981 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431398 22 C 3.910863 4.571905 6.187058 4.756929 2.436326 23 C 5.069566 5.082651 2.795979 5.174584 6.526042 24 C 4.938462 5.579247 7.045052 5.325973 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169019 6.680411 8.326426 6.619285 4.728364 27 C 5.218688 5.878943 7.078317 5.346727 4.120639 28 C 7.360435 7.819856 9.434188 7.689394 5.975594 29 C 6.581059 7.144684 8.348174 6.620501 5.505771 30 C 7.542274 8.027900 9.448893 7.694517 6.305336 31 C 8.916430 9.353266 10.749414 8.998838 7.715492 32 H 1.094339 2.812398 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124555 35 H 2.165274 4.185006 3.537877 1.091003 2.743819 36 H 2.170606 4.234961 2.692071 1.092994 3.440916 37 H 2.162968 4.699322 4.008179 1.093023 2.718730 38 H 3.220052 2.409675 2.727011 3.781538 3.745977 39 H 3.762000 3.869223 2.130359 3.645898 4.943598 40 H 5.145093 5.084899 3.426300 5.607360 6.464668 41 H 5.629057 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919237 6.387158 5.615876 43 H 4.944812 5.449406 7.188716 5.797058 3.496167 44 H 6.481070 4.457969 5.010571 7.275187 6.979243 45 H 6.356979 6.821958 8.582129 6.943243 4.859595 46 H 4.565196 5.319213 6.248897 4.562725 3.713250 47 H 8.300201 8.702559 10.410474 8.673893 6.872184 48 H 7.043916 7.603005 8.609008 6.935611 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286215 6.826522 4.501790 4.967775 22 C 6.654405 7.289131 1.372955 8.007505 8.555836 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797222 1.469654 9.267084 9.165122 25 C 4.877424 4.314681 7.252686 5.542763 5.040440 26 C 9.117279 9.143839 2.509714 10.483650 10.510477 27 C 8.133883 7.595245 2.481094 9.431005 8.962481 28 C 10.316544 10.141570 3.778458 11.674540 11.520300 29 C 9.454929 8.764040 3.760549 10.735080 10.120860 30 C 10.473380 9.976694 4.270777 11.794214 11.348871 31 C 11.819976 11.195622 5.699072 13.126106 12.557724 32 H 2.736679 3.856224 4.305583 3.967575 4.822952 33 H 4.135617 4.487368 3.628907 5.466149 5.742812 34 H 2.891524 4.123769 4.787417 4.167558 5.117464 35 H 4.548027 3.839392 4.089585 5.566254 4.988450 36 H 3.346979 3.002522 5.342227 4.128546 3.842473 37 H 4.527339 4.630583 4.294433 5.488982 5.574075 38 H 4.015313 2.893673 4.928856 5.069002 4.213312 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676723 4.781604 7.099788 4.361670 5.342905 43 H 7.572971 8.328511 2.219776 8.915375 9.581941 44 H 5.763282 4.862500 7.957092 6.323622 5.493068 45 H 9.229254 9.525601 2.744175 10.600415 10.868396 46 H 7.384652 6.650081 2.668756 8.634109 8.002306 47 H 11.240560 11.164883 4.653919 12.608468 12.543402 48 H 9.804368 8.857221 4.628125 11.028209 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039553 8.844994 0.000000 24 C 7.829481 2.537077 9.800742 0.000000 25 C 2.089262 7.654309 5.589874 7.957181 0.000000 26 C 8.832784 3.023225 11.093419 1.402930 9.031023 27 C 8.047406 3.775618 9.772206 1.402359 7.829133 28 C 9.883726 4.406633 12.200187 2.424391 9.869779 29 C 9.185831 4.956929 11.006871 2.425270 8.778258 30 C 10.048612 5.215271 12.166161 2.801318 9.758628 31 C 11.280680 6.619936 13.437486 4.229631 10.842399 32 H 4.931889 4.210330 4.841156 5.685562 6.023750 33 H 3.201080 3.814179 6.125396 4.662900 3.870504 34 H 2.644240 4.596459 5.107482 6.057215 4.134350 35 H 6.395062 4.866625 5.723284 4.890086 6.515651 36 H 6.130168 5.780578 4.312112 6.390235 6.560754 37 H 6.992281 4.638623 5.929268 5.349251 7.579682 38 H 3.676276 5.656400 5.115818 5.627093 3.138939 39 H 4.673777 7.271877 3.372226 7.419977 4.258820 40 H 5.013292 8.508960 2.162165 9.982553 6.291776 41 H 5.752771 9.428328 2.144642 9.837118 5.505495 42 H 1.081205 6.933270 5.137590 8.217413 3.149046 43 H 7.602575 1.080620 9.816390 2.947120 8.460702 44 H 3.135031 8.473569 6.176475 8.521372 1.081467 45 H 8.944293 2.725137 11.329613 2.165027 9.367673 46 H 7.483583 4.041561 8.876599 2.146432 7.166169 47 H 10.711995 5.065679 13.185173 3.407463 10.756205 48 H 9.546127 5.899337 11.167649 3.408631 8.920582 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806949 6.137002 8.074141 7.515956 8.388963 33 H 5.702580 5.025470 6.817177 6.259821 7.062619 34 H 7.053633 6.555587 8.283051 7.862072 8.645634 35 H 6.244833 4.653611 7.180612 5.842776 7.012821 36 H 7.699455 6.337513 8.754496 7.578654 8.706202 37 H 6.537400 5.502614 7.626078 6.756044 7.725644 38 H 6.922972 5.327178 7.787108 6.403089 7.564541 39 H 8.795959 7.039754 9.685864 8.116177 9.387704 40 H 11.140774 10.253876 12.380378 11.585395 12.589259 41 H 11.208757 9.502718 12.145380 10.583305 11.865240 42 H 9.154061 8.592050 10.284736 9.786215 10.577767 43 H 2.914464 4.322624 4.250904 5.322127 5.296513 44 H 9.592880 8.246444 10.320246 9.076165 10.086544 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382939 3.255844 0.000000 34 H 10.009858 2.600634 1.779359 0.000000 35 H 8.253054 3.058782 4.262319 4.741963 0.000000 36 H 9.983783 2.497215 4.715091 4.522283 1.776201 37 H 9.031898 2.474114 4.856191 4.871232 1.774238 38 H 8.735373 4.031689 2.595584 3.460929 3.485536 39 H 10.537990 4.316357 4.524812 4.583187 3.536933 40 H 13.947819 4.492462 6.144168 4.647941 6.436508 41 H 13.011051 5.802914 6.595920 6.117682 5.550417 42 H 11.855693 4.892659 3.584229 2.543385 6.828131 43 H 6.630503 5.142563 4.653865 5.377229 5.923070 44 H 11.074530 6.955242 4.764881 5.186565 7.110756 45 H 4.579416 6.841230 5.856618 7.034466 6.728140 46 H 4.595267 5.568565 4.592416 6.086671 3.763697 47 H 2.674669 8.952495 7.678844 9.101164 8.210639 48 H 2.674656 8.044176 6.784540 8.412423 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982948 4.816764 0.000000 39 H 3.162304 4.703725 2.407472 0.000000 40 H 4.931345 6.133350 6.047616 4.950174 0.000000 41 H 4.514432 6.282045 4.762395 2.499009 4.299208 42 H 6.394132 7.165900 4.506793 5.344418 4.653006 43 H 6.815867 5.598939 6.650992 8.332530 9.348823 44 H 7.244220 8.325857 3.662484 4.640536 7.107509 45 H 8.026964 6.782044 7.417675 9.289813 11.168920 46 H 5.484471 4.851479 4.468822 6.039691 9.508452 47 H 9.750031 8.557644 8.798338 10.735790 13.276506 48 H 7.809851 7.144082 6.524216 8.104405 11.935765 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473564 7.597262 0.000000 44 H 5.767378 4.166331 9.282257 0.000000 45 H 11.639415 9.143776 2.246339 10.010931 0.000000 46 H 8.494635 8.087911 4.795981 7.560266 4.296989 47 H 13.190842 11.066375 4.697616 11.212168 2.451831 48 H 10.536124 10.232574 6.345082 9.104611 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967086196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1341 323. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000381 -0.000002839 -0.000002040 2 9 0.000000251 -0.000002237 -0.000000615 3 9 -0.000000103 0.000001172 -0.000000175 4 8 -0.000000234 0.000001233 0.000000558 5 7 -0.000000036 -0.000001070 0.000002934 6 7 0.000000035 -0.000000170 -0.000001185 7 7 -0.000000310 0.000000210 0.000003538 8 7 0.000000099 -0.000001133 0.000004758 9 7 -0.000000420 0.000002433 0.000000044 10 6 0.000000107 -0.000000062 0.000000169 11 6 0.000000125 -0.000000327 -0.000001582 12 6 0.000000102 -0.000001173 0.000001146 13 6 -0.000000078 0.000000364 -0.000000176 14 6 0.000000042 0.000000960 -0.000002671 15 6 0.000000297 -0.000000987 -0.000001550 16 6 0.000000026 -0.000000826 -0.000000381 17 6 -0.000000190 0.000001781 0.000000380 18 6 0.000000067 -0.000001038 -0.000001330 19 6 0.000000084 -0.000000535 -0.000000514 20 6 -0.000000348 0.000002021 0.000000319 21 6 0.000000068 -0.000001918 0.000003362 22 6 0.000000502 -0.000002602 -0.000001653 23 6 -0.000000035 0.000000902 -0.000000126 24 6 0.000000134 -0.000000316 -0.000001112 25 6 -0.000000542 0.000000367 0.000004763 26 6 0.000000203 -0.000001119 -0.000001223 27 6 -0.000000108 0.000001257 -0.000000767 28 6 0.000000030 -0.000000419 -0.000001002 29 6 -0.000000170 0.000001950 -0.000000247 30 6 -0.000000099 0.000001133 -0.000000575 31 6 -0.000000050 0.000001928 -0.000000347 32 1 0.000000315 -0.000001315 -0.000001964 33 1 0.000000112 -0.000001418 0.000001341 34 1 0.000000222 -0.000002382 0.000000786 35 1 -0.000000092 0.000001951 -0.000002242 36 1 -0.000000019 0.000001434 -0.000002692 37 1 0.000000149 0.000000668 -0.000003813 38 1 -0.000000279 0.000001437 0.000001677 39 1 -0.000000292 0.000002666 0.000000610 40 1 0.000000241 -0.000001472 -0.000000764 41 1 -0.000000409 0.000003196 0.000000510 42 1 0.000000135 -0.000002866 0.000003162 43 1 0.000000593 -0.000003445 -0.000001855 44 1 -0.000000450 0.000001023 0.000005630 45 1 0.000000297 -0.000002401 -0.000001385 46 1 -0.000000194 0.000001879 -0.000000577 47 1 0.000000203 -0.000001071 -0.000000997 48 1 -0.000000363 0.000003175 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001526 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 0.000000053 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= 3.14D-11 DEPred=-9.08D-12 R=-3.46D+00 Trust test=-3.46D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-3.80961460D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.28496 0.71504 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 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 0.000041 0.000004 NO Predicted change in Energy=-2.482344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701393 2.561200 2 9 0 -3.564268 -1.136281 1.728153 3 9 0 -6.998727 -1.092924 -1.443925 4 8 0 -0.864808 0.296737 -1.249739 5 7 0 -2.135878 2.031930 0.742662 6 7 0 1.551018 -1.019914 0.226965 7 7 0 -1.833842 2.740136 -0.365723 8 7 0 -3.515669 3.729799 0.759723 9 7 0 8.659651 0.910974 -1.678105 10 6 0 -1.554959 -0.206885 -0.135090 11 6 0 -0.884067 -1.560078 0.255055 12 6 0 -1.434249 0.798760 1.032646 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801545 -2.504402 -0.945363 15 6 0 0.479741 -1.381707 0.865185 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507829 -0.232065 -1.769785 18 6 0 2.650980 -0.965559 1.052786 19 6 0 -5.296980 -1.122462 0.166621 20 6 0 -4.838921 -0.442365 -2.115217 21 6 0 -3.140127 2.632438 1.397407 22 6 0 2.402170 -1.304292 2.359828 23 6 0 -5.712414 -0.884554 -1.134635 24 6 0 3.947833 -0.566670 0.488037 25 6 0 -2.691157 3.746057 -0.312357 26 6 0 5.110776 -0.517963 1.271236 27 6 0 4.033791 -0.223735 -0.869026 28 6 0 6.322886 -0.138992 0.720170 29 6 0 5.241041 0.156754 -1.431912 30 6 0 6.395018 0.201328 -0.638393 31 6 0 7.643411 0.592550 -1.211578 32 1 0 -1.525325 -2.012128 1.017955 33 1 0 -0.377101 1.029836 1.187007 34 1 0 -1.850462 0.392209 1.954311 35 1 0 -0.146620 -2.086739 -1.711468 36 1 0 -1.792535 -2.664975 -1.377556 37 1 0 -0.401300 -3.472347 -0.632975 38 1 0 -1.066609 1.250595 -1.305562 39 1 0 -2.801697 0.105717 -2.519913 40 1 0 -5.984015 -1.469523 0.929100 41 1 0 -5.197459 -0.269617 -3.123646 42 1 0 -3.552808 2.246318 2.319150 43 1 0 3.084787 -1.344062 3.196602 44 1 0 -2.712556 4.514143 -1.073380 45 1 0 5.075986 -0.779152 2.323647 46 1 0 3.135624 -0.260071 -1.474992 47 1 0 7.215974 -0.105195 1.334851 48 1 0 5.296486 0.420224 -2.482811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596240 4.267138 6.292363 0.000000 5 N 5.057343 3.612346 6.180063 2.931923 0.000000 6 N 2.560017 5.332285 8.711794 3.122569 4.813823 7 N 5.913846 4.733424 6.521572 2.773213 1.349556 8 N 7.137541 4.961749 6.344006 4.780263 2.187893 9 N 9.346055 12.853717 15.787820 9.553853 11.120256 10 C 3.849583 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655263 2.960590 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080696 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832169 3.016271 4.302254 16 C 5.222220 1.350345 3.589080 3.734581 3.465061 17 C 6.249068 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388140 5.656423 19 C 6.530144 2.332566 2.343219 4.864602 4.502730 20 C 7.395751 4.108254 2.353428 4.133872 4.647155 21 C 5.939235 3.806905 6.069619 4.199994 1.340827 22 C 1.710502 6.002135 10.143475 5.124979 5.859990 23 C 7.489819 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635051 11.128189 5.189108 6.620355 25 C 7.055350 5.363136 6.576575 4.013981 2.087973 26 C 4.698444 8.709046 12.423476 6.536563 7.700347 27 C 4.972832 8.081372 11.081627 4.940860 6.763902 28 C 6.072932 9.988314 13.529918 7.465477 8.732932 29 C 6.289788 9.444121 12.303405 6.110170 7.916059 30 C 6.761423 10.323619 13.480222 7.286145 8.833720 31 C 8.185746 11.715073 14.740659 8.513445 10.075979 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258804 3.891393 7.434639 2.590950 2.072422 34 H 3.393697 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941121 6.928970 2.531787 5.190697 36 H 4.786438 3.888621 5.438767 3.106245 5.164700 37 H 3.829618 4.586556 7.060124 3.847237 5.932807 38 H 5.193116 4.597706 6.379753 0.976568 2.439066 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933468 2.569963 2.608202 5.837233 5.206062 41 H 8.351482 5.192145 2.596894 4.754383 5.442309 42 H 5.844879 3.433858 6.098002 4.874749 2.130485 43 H 2.445343 6.812448 11.102920 6.169398 6.683898 44 H 7.989790 6.364063 7.067374 4.607797 3.129209 45 H 4.428956 8.668111 12.652737 7.015672 7.900170 46 H 4.904738 7.477730 10.168564 4.045273 6.161168 47 H 6.771442 10.836579 14.517401 8.493567 9.611198 48 H 7.113937 9.933171 12.431459 6.284684 8.260830 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608566 10.732268 12.732918 0.000000 10 C 3.230975 2.969158 4.488045 10.390802 0.000000 11 C 2.494435 4.447391 5.929825 10.046181 1.559950 12 C 3.587271 2.425707 3.605244 10.452157 1.545800 13 C 4.669460 3.409328 4.386216 11.829848 1.533406 14 C 3.018711 5.376505 7.009925 10.085432 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519582 4.296012 4.660024 12.929084 2.574573 17 C 5.495421 3.688848 4.700515 12.221396 2.546873 18 C 1.376535 5.988153 7.756277 6.861725 4.435827 19 C 6.849032 5.215014 5.202814 14.224114 3.864199 20 C 6.830132 4.713760 5.236719 13.573284 3.841973 21 C 6.059410 2.196954 1.323584 12.314908 3.594865 22 C 2.313965 6.459863 7.932416 7.769709 4.804976 23 C 7.391193 5.364040 5.450370 14.493983 4.329291 24 C 2.453224 6.715031 8.616109 5.392294 5.549635 25 C 6.403233 1.322767 1.352569 11.778956 4.116809 26 C 3.743572 7.843633 9.629159 4.830630 6.819571 27 C 2.828295 6.592948 8.676267 4.831227 5.636761 28 C 4.877499 8.717841 10.571957 3.509220 7.924426 29 C 4.213394 7.606878 9.708238 3.509466 6.928175 30 C 5.069971 8.615918 10.612566 2.590977 7.976346 31 C 6.464263 9.754277 11.758122 1.162663 9.295587 32 H 3.327769 4.959210 6.082588 10.933755 2.142264 33 H 2.973348 2.730970 4.162089 9.480816 2.159808 34 H 4.067909 3.300848 3.916563 11.132208 2.193589 35 H 2.788838 5.287388 7.161661 9.302570 2.828823 36 H 4.057101 5.499158 6.959187 11.051060 2.764485 37 H 3.250457 6.381108 7.969304 10.119616 3.498866 38 H 3.788908 1.921113 4.050895 9.739316 1.932030 39 H 5.268635 3.537999 4.939609 11.520398 2.709143 40 H 7.581020 6.051589 5.757982 15.063241 4.726869 41 H 7.571756 5.289487 5.822740 13.982235 4.712028 42 H 6.410503 3.226026 2.152651 12.919185 4.004110 43 H 3.358015 7.318726 8.674588 7.741257 5.824139 44 H 7.105966 2.102384 2.149524 11.944690 4.950608 45 H 4.108459 8.207547 9.828176 5.631447 7.095232 46 H 2.446425 5.909934 8.071723 5.650440 4.878498 47 H 5.844300 9.637792 11.410790 3.492092 8.893837 48 H 4.842046 7.791382 9.955973 3.492745 7.269619 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449980 5.905585 4.275578 2.218705 19 C 4.435440 4.400203 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571909 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579230 7.045047 5.325977 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680422 8.326432 6.619275 4.728363 27 C 5.218687 5.878887 7.078296 5.346751 4.120638 28 C 7.360434 7.819857 9.434190 7.689388 5.975593 29 C 6.581058 7.144629 8.348152 6.620524 5.505770 30 C 7.542273 8.027871 9.448883 7.694526 6.305335 31 C 8.916429 9.353233 10.749402 8.998848 7.715491 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185003 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761997 3.869224 2.130359 3.645893 4.943597 40 H 5.145095 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391033 7.026957 42 H 5.086386 2.870333 3.919241 6.387162 5.615873 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821998 8.582146 6.943219 4.859594 46 H 4.565195 5.319127 6.248863 4.562767 3.713249 47 H 8.300199 8.702576 10.410482 8.673880 6.872183 48 H 7.043915 7.602928 8.608977 6.935645 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814385 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745212 4.286220 6.826512 4.501791 4.967780 22 C 6.654406 7.289134 1.372955 8.007505 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797218 1.469653 9.267080 9.165120 25 C 4.877422 4.314684 7.252680 5.542761 5.040443 26 C 9.117283 9.143845 2.509713 10.483653 10.510483 27 C 8.133864 7.595227 2.481094 9.430989 8.962467 28 C 10.316545 10.141573 3.778457 11.674541 11.520303 29 C 9.454909 8.764021 3.760549 10.735064 10.120844 30 C 10.473370 9.976686 4.270776 11.794205 11.348865 31 C 11.819965 11.195612 5.699072 13.126097 12.557715 32 H 2.736680 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487369 3.628896 5.466149 5.742813 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548033 3.839393 4.089585 5.566261 4.988453 36 H 3.346988 3.002521 5.342228 4.128555 3.842474 37 H 4.527346 4.630582 4.294436 5.488989 5.574075 38 H 4.015312 2.893672 4.928855 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676724 4.781610 7.099776 4.361673 5.342912 43 H 7.572972 8.328513 2.219775 8.915375 9.581943 44 H 5.763280 4.862503 7.957087 6.323620 5.493071 45 H 9.229268 9.525617 2.744174 10.600427 10.868409 46 H 7.384623 6.650050 2.668756 8.634085 8.002280 47 H 11.240566 11.164892 4.653918 12.608474 12.543410 48 H 9.804341 8.857192 4.628125 11.028186 10.178687 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039556 8.844995 0.000000 24 C 7.829459 2.537078 9.800739 0.000000 25 C 2.089262 7.654318 5.589874 7.957162 0.000000 26 C 8.832800 3.023226 11.093424 1.402929 9.031046 27 C 8.047331 3.775617 9.772192 1.402359 7.829052 28 C 9.883728 4.406633 12.200189 2.424391 9.869787 29 C 9.185752 4.956929 11.006856 2.425270 8.778170 30 C 10.048570 5.215271 12.166154 2.801317 9.758585 31 C 11.280631 6.619937 13.437478 4.229631 10.842347 32 H 4.931892 4.210329 4.841155 5.685562 6.023752 33 H 3.201080 3.814185 6.125397 4.662879 3.870505 34 H 2.644240 4.596460 5.107483 6.057197 4.134350 35 H 6.395062 4.866622 5.723290 4.890089 6.515649 36 H 6.130172 5.780575 4.312118 6.390238 6.560755 37 H 6.992283 4.638618 5.929272 5.349259 7.579683 38 H 3.676276 5.656409 5.115817 5.627085 3.138939 39 H 4.673783 7.271879 3.372226 7.419974 4.258825 40 H 5.013291 8.508959 2.162165 9.982549 6.291772 41 H 5.752778 9.428330 2.144642 9.837117 5.505500 42 H 1.081205 6.933272 5.137596 8.217390 3.149046 43 H 7.602579 1.080620 9.816390 2.947119 8.460712 44 H 3.135031 8.473578 6.176475 8.521354 1.081467 45 H 8.944349 2.725137 11.329625 2.165027 9.367740 46 H 7.483471 4.041559 8.876576 2.146432 7.166042 47 H 10.712020 5.065680 13.185180 3.407462 10.756239 48 H 9.546016 5.899337 11.167628 3.408630 8.920452 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702593 5.025403 6.817178 6.259755 7.062585 34 H 7.053641 6.555536 8.283049 7.862021 8.645606 35 H 6.244822 4.653636 7.180605 5.842799 7.012829 36 H 7.699446 6.337533 8.754491 7.578674 8.706209 37 H 6.537384 5.502656 7.626069 6.756085 7.725662 38 H 6.922989 5.327128 7.787117 6.403039 7.564520 39 H 8.795966 7.039734 9.685868 8.116156 9.387695 40 H 11.140777 10.253861 12.380379 11.585380 12.589251 41 H 11.208764 9.502705 12.145384 10.583291 11.865235 42 H 9.154074 8.591980 10.284735 9.786140 10.577726 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592906 8.246360 10.320257 9.076073 10.086501 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382901 3.255847 0.000000 34 H 10.009826 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262314 4.741962 0.000000 36 H 9.983792 2.497216 4.715090 4.522286 1.776201 37 H 9.031918 2.474115 4.856189 4.871233 1.774238 38 H 8.735348 4.031689 2.595585 3.460929 3.485533 39 H 10.537980 4.316353 4.524812 4.583188 3.536930 40 H 13.947809 4.492464 6.144168 4.647941 6.436516 41 H 13.011045 5.802911 6.595920 6.117683 5.550419 42 H 11.855645 4.892663 3.584229 2.543385 6.828132 43 H 6.630503 5.142563 4.653873 5.377231 5.923067 44 H 11.074477 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856666 7.034500 6.728117 46 H 4.595268 5.568567 4.592313 6.086596 3.763744 47 H 2.674669 8.952493 7.678863 9.101176 8.210625 48 H 2.674656 8.044179 6.784451 8.412355 6.042122 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162297 4.703720 2.407472 0.000000 40 H 4.931356 6.133359 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394138 7.165903 4.506793 5.344424 4.653007 43 H 6.815865 5.598934 6.651002 8.332533 9.348822 44 H 7.244219 8.325857 3.662485 4.640542 7.107505 45 H 8.026943 6.782003 7.417716 9.289831 11.168930 46 H 5.484507 4.851551 4.468734 6.039656 9.508431 47 H 9.750018 8.557623 8.798360 10.735801 13.276510 48 H 7.809882 7.144142 6.524141 8.104373 11.935744 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473566 7.597265 0.000000 44 H 5.767382 4.166331 9.282268 0.000000 45 H 11.639429 9.143828 2.246341 10.011002 0.000000 46 H 8.494612 8.087807 4.795979 7.560134 4.296988 47 H 13.190851 11.066396 4.697617 11.212206 2.451832 48 H 10.536102 10.232471 6.345081 9.104473 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973135008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2083. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1272 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3362 2944. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000466 -0.000002890 -0.000001945 2 9 0.000000307 -0.000002228 -0.000000703 3 9 -0.000000129 0.000001162 -0.000000191 4 8 -0.000000192 0.000001331 0.000000553 5 7 -0.000000132 -0.000000980 0.000002812 6 7 0.000000106 -0.000000179 -0.000001288 7 7 -0.000000177 0.000000285 0.000003409 8 7 -0.000000157 -0.000001196 0.000004937 9 7 -0.000000296 0.000002458 -0.000000026 10 6 -0.000000008 0.000000010 0.000000108 11 6 0.000000113 -0.000000363 -0.000001584 12 6 0.000000094 -0.000001338 0.000001219 13 6 -0.000000045 0.000000329 -0.000000002 14 6 0.000000040 0.000001007 -0.000002649 15 6 0.000000194 -0.000000977 -0.000001515 16 6 0.000000111 -0.000000806 -0.000000393 17 6 -0.000000208 0.000001767 0.000000339 18 6 0.000000197 -0.000001038 -0.000001346 19 6 0.000000098 -0.000000565 -0.000000457 20 6 -0.000000266 0.000002073 0.000000250 21 6 0.000000006 -0.000001804 0.000003528 22 6 0.000000396 -0.000002569 -0.000001683 23 6 -0.000000105 0.000000888 -0.000000104 24 6 0.000000106 -0.000000309 -0.000001088 25 6 -0.000000286 0.000000167 0.000004711 26 6 0.000000197 -0.000001122 -0.000001164 27 6 -0.000000101 0.000001228 -0.000000714 28 6 0.000000099 -0.000000409 -0.000000896 29 6 -0.000000217 0.000001940 -0.000000420 30 6 -0.000000108 0.000001138 -0.000000546 31 6 -0.000000187 0.000001883 -0.000000260 32 1 0.000000271 -0.000001288 -0.000001976 33 1 0.000000092 -0.000001394 0.000001333 34 1 0.000000242 -0.000002364 0.000000788 35 1 -0.000000103 0.000001919 -0.000002245 36 1 -0.000000008 0.000001433 -0.000002688 37 1 0.000000141 0.000000675 -0.000003800 38 1 -0.000000264 0.000001414 0.000001678 39 1 -0.000000351 0.000002668 0.000000603 40 1 0.000000224 -0.000001479 -0.000000763 41 1 -0.000000413 0.000003201 0.000000497 42 1 0.000000183 -0.000002882 0.000003108 43 1 0.000000520 -0.000003465 -0.000001847 44 1 -0.000000451 0.000001033 0.000005616 45 1 0.000000365 -0.000002325 -0.000001464 46 1 -0.000000183 0.000001859 -0.000000610 47 1 0.000000186 -0.000001054 -0.000000986 48 1 -0.000000366 0.000003154 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001524 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 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 1.55D-11 DEPred=-2.48D-11 R=-6.23D-01 Trust test=-6.23D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-9.95101202D-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: 0.56027 0.43973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 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0.00000 1.92683 A55 2.14388 -0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07366 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0.00000 0.00000 1.06340 D62 -1.02534 -0.00000 -0.00000 0.00000 0.00000 -1.02533 D63 1.91790 -0.00000 -0.00001 0.00001 -0.00000 1.91790 D64 -1.25099 -0.00000 -0.00001 0.00001 -0.00000 -1.25100 D65 -2.18513 -0.00000 -0.00001 0.00001 -0.00000 -2.18513 D66 0.92916 -0.00000 -0.00001 0.00001 -0.00000 0.92916 D67 -0.12001 -0.00000 -0.00001 0.00001 -0.00000 -0.12001 D68 2.99428 -0.00000 -0.00001 0.00001 -0.00000 2.99428 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 -0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11887 -0.00000 -0.00002 -0.00000 -0.00003 -3.11890 D90 0.02297 -0.00000 -0.00002 -0.00000 -0.00003 0.02294 D91 0.02157 -0.00000 -0.00003 -0.00000 -0.00003 0.02154 D92 -3.11978 -0.00000 -0.00003 -0.00000 -0.00003 -3.11980 D93 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00200 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.680346D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701399 2.561194 2 9 0 -3.564266 -1.136283 1.728152 3 9 0 -6.998730 -1.092919 -1.443922 4 8 0 -0.864810 0.296740 -1.249741 5 7 0 -2.135878 2.031928 0.742667 6 7 0 1.551018 -1.019914 0.226961 7 7 0 -1.833846 2.740136 -0.365719 8 7 0 -3.515667 3.729798 0.759737 9 7 0 8.659655 0.910970 -1.678100 10 6 0 -1.554960 -0.206884 -0.135092 11 6 0 -0.884067 -1.560079 0.255048 12 6 0 -1.434248 0.798758 1.032646 13 6 0 -3.029955 -0.450574 -0.476176 14 6 0 -0.801545 -2.504399 -0.945372 15 6 0 0.479741 -1.381709 0.865180 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507832 -0.232061 -1.769785 18 6 0 2.650979 -0.965560 1.052782 19 6 0 -5.296980 -1.122460 0.166622 20 6 0 -4.838924 -0.442360 -2.115215 21 6 0 -3.140123 2.632436 1.397417 22 6 0 2.402169 -1.304297 2.359824 23 6 0 -5.712416 -0.884551 -1.134633 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691160 3.746057 -0.312348 26 6 0 5.110770 -0.517934 1.271243 27 6 0 4.033799 -0.223764 -0.869034 28 6 0 6.322880 -0.138964 0.720179 29 6 0 5.241050 0.156724 -1.431919 30 6 0 6.395020 0.201326 -0.638391 31 6 0 7.643414 0.592547 -1.211575 32 1 0 -1.525325 -2.012131 1.017947 33 1 0 -0.377099 1.029834 1.187005 34 1 0 -1.850459 0.392204 1.954311 35 1 0 -0.146620 -2.086733 -1.711476 36 1 0 -1.792535 -2.664970 -1.377567 37 1 0 -0.401300 -3.472345 -0.632987 38 1 0 -1.066613 1.250598 -1.305563 39 1 0 -2.801700 0.105721 -2.519913 40 1 0 -5.984014 -1.469522 0.929102 41 1 0 -5.197464 -0.269611 -3.123643 42 1 0 -3.552800 2.246315 2.319161 43 1 0 3.084786 -1.344071 3.196598 44 1 0 -2.712562 4.514145 -1.073369 45 1 0 5.075973 -0.779098 2.323660 46 1 0 3.135638 -0.260121 -1.475007 47 1 0 7.215962 -0.105145 1.334867 48 1 0 5.296501 0.420171 -2.482823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596241 4.267138 6.292363 0.000000 5 N 5.057342 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122571 4.813823 7 N 5.913846 4.733421 6.521568 2.773213 1.349556 8 N 7.137538 4.961747 6.344008 4.780265 2.187893 9 N 9.346055 12.853718 15.787826 9.553858 11.120260 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390091 3.835012 12 C 3.655262 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917916 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388142 5.656422 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939231 3.806905 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124981 5.859988 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128191 5.189111 6.620354 25 C 7.055349 5.363133 6.576573 4.013982 2.087973 26 C 4.698443 8.709039 12.423474 6.536559 7.700330 27 C 4.972832 8.081377 11.081634 4.940873 6.763921 28 C 6.072932 9.988309 13.529917 7.465475 8.732918 29 C 6.289788 9.444126 12.303413 6.110182 7.916077 30 C 6.761423 10.323619 13.480226 7.286150 8.833722 31 C 8.185746 11.715073 14.740664 8.513450 10.075983 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258804 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344941 3.353590 2.058699 35 H 4.382836 4.941124 6.928973 2.531786 5.190697 36 H 4.786438 3.888625 5.438770 3.106242 5.164700 37 H 3.829619 4.586558 7.060125 3.847236 5.932807 38 H 5.193117 4.597706 6.379752 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846819 40 H 6.933465 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442310 42 H 5.844874 3.433859 6.098008 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169400 6.683897 44 H 7.989790 6.364060 7.067370 4.607798 3.129209 45 H 4.428955 8.668099 12.652731 7.015662 7.900139 46 H 4.904738 7.477740 10.168576 4.045296 6.161204 47 H 6.771441 10.836570 14.517398 8.493562 9.611175 48 H 7.113937 9.933180 12.431471 6.284702 8.260859 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608567 10.732277 12.732923 0.000000 10 C 3.230975 2.969157 4.488046 10.390805 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587270 2.425707 3.605244 10.452158 1.545800 13 C 4.669461 3.409326 4.386217 11.829853 1.533406 14 C 3.018711 5.376504 7.009927 10.085433 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519582 4.296009 4.660024 12.929086 2.574573 17 C 5.495423 3.688846 4.700518 12.221402 2.546873 18 C 1.376535 5.988154 7.756275 6.861725 4.435827 19 C 6.849032 5.215011 5.202814 14.224118 3.864199 20 C 6.830133 4.713758 5.236722 13.573291 3.841973 21 C 6.059409 2.196954 1.323584 12.314910 3.594866 22 C 2.313965 6.459864 7.932413 7.769708 4.804975 23 C 7.391194 5.364036 5.450372 14.493988 4.329291 24 C 2.453224 6.715034 8.616107 5.392294 5.549636 25 C 6.403234 1.322767 1.352569 11.778965 4.116809 26 C 3.743573 7.843619 9.629137 4.830630 6.819566 27 C 2.828296 6.592973 8.676289 4.831227 5.636770 28 C 4.877499 8.717831 10.571939 3.509220 7.924422 29 C 4.213395 7.606902 9.708260 3.509466 6.928183 30 C 5.069972 8.615924 10.612568 2.590977 7.976348 31 C 6.464263 9.754285 11.758125 1.162663 9.295590 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973346 2.730971 4.162088 9.480816 2.159808 34 H 4.067907 3.300848 3.916562 11.132207 2.193589 35 H 2.788838 5.287387 7.161663 9.302571 2.828823 36 H 4.057101 5.499156 6.959189 11.051061 2.764484 37 H 3.250457 6.381108 7.969305 10.119616 3.498866 38 H 3.788911 1.921113 4.050897 9.739323 1.932030 39 H 5.268637 3.537999 4.939614 11.520406 2.709143 40 H 7.581020 6.051585 5.757982 15.063244 4.726869 41 H 7.571758 5.289484 5.822744 13.982243 4.712028 42 H 6.410501 3.226026 2.152651 12.919184 4.004112 43 H 3.358015 7.318729 8.674585 7.741257 5.824139 44 H 7.105968 2.102384 2.149524 11.944701 4.950608 45 H 4.108460 8.207519 9.828137 5.631447 7.095221 46 H 2.446426 5.909977 8.071765 5.650440 4.878515 47 H 5.844301 9.637772 11.410760 3.492092 8.893830 48 H 4.842047 7.791420 9.956010 3.492745 7.269633 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571907 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579228 7.045048 5.325978 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680408 8.326428 6.619282 4.728364 27 C 5.218688 5.878900 7.078305 5.346745 4.120638 28 C 7.360435 7.819846 9.434187 7.689394 5.975594 29 C 6.581059 7.144640 8.348160 6.620519 5.505770 30 C 7.542274 8.027872 9.448886 7.694527 6.305335 31 C 8.916430 9.353234 10.749406 8.998849 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615871 43 H 4.944812 5.449410 7.188717 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821973 8.582137 6.943231 4.859594 46 H 4.565195 5.319154 6.248878 4.562752 3.713250 47 H 8.300200 8.702558 10.410476 8.673889 6.872183 48 H 7.043916 7.602949 8.608990 6.935636 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286224 6.826508 4.501792 4.967784 22 C 6.654404 7.289133 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797221 1.469654 9.267081 9.165122 25 C 4.877420 4.314685 7.252680 5.542759 5.040443 26 C 9.117278 9.143843 2.509713 10.483649 10.510481 27 C 8.133871 7.595236 2.481094 9.430996 8.962476 28 C 10.316541 10.141572 3.778457 11.674539 11.520303 29 C 9.454916 8.764031 3.760549 10.735071 10.120854 30 C 10.473372 9.976690 4.270777 11.794208 11.348870 31 C 11.819967 11.195618 5.699072 13.126100 12.557722 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630581 4.294438 5.488991 5.574075 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781616 7.099770 4.361678 5.342918 43 H 7.572970 8.328513 2.219775 8.915373 9.581943 44 H 5.763277 4.862502 7.957089 6.323616 5.493069 45 H 9.229258 9.525610 2.744174 10.600418 10.868403 46 H 7.384635 6.650065 2.668756 8.634097 8.002295 47 H 11.240560 11.164888 4.653918 12.608468 12.543408 48 H 9.804352 8.857207 4.628125 11.028197 10.178701 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829456 2.537077 9.800740 0.000000 25 C 2.089262 7.654317 5.589872 7.957164 0.000000 26 C 8.832779 3.023225 11.093421 1.402930 9.031029 27 C 8.047349 3.775618 9.772200 1.402359 7.829077 28 C 9.883711 4.406632 12.200188 2.424391 9.869773 29 C 9.185769 4.956929 11.006864 2.425270 8.778195 30 C 10.048570 5.215271 12.166158 2.801318 9.758591 31 C 11.280632 6.619936 13.437483 4.229631 10.842355 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814184 6.125397 4.662877 3.870505 34 H 2.644239 4.596455 5.107484 6.057193 4.134350 35 H 6.395063 4.866623 5.723293 4.890090 6.515650 36 H 6.130174 5.780576 4.312120 6.390239 6.560754 37 H 6.992284 4.638619 5.929273 5.349261 7.579683 38 H 3.676278 5.656412 5.115815 5.627088 3.138940 39 H 4.673787 7.271880 3.372226 7.419977 4.258827 40 H 5.013292 8.508956 2.162165 9.982548 6.291769 41 H 5.752782 9.428330 2.144642 9.837120 5.505500 42 H 1.081205 6.933264 5.137601 8.217384 3.149046 43 H 7.602575 1.080620 9.816389 2.947119 8.460712 44 H 3.135031 8.473579 6.176471 8.521357 1.081467 45 H 8.944312 2.725136 11.329618 2.165027 9.367706 46 H 7.483507 4.041560 8.876589 2.146432 7.166087 47 H 10.711992 5.065679 13.185176 3.407462 10.756214 48 H 9.546046 5.899337 11.167640 3.408630 8.920494 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702577 5.025418 6.817164 6.259767 7.062584 34 H 7.053626 6.555546 8.283036 7.862029 8.645604 35 H 6.244829 4.653629 7.180611 5.842794 7.012829 36 H 7.699452 6.337528 8.754496 7.578670 8.706210 37 H 6.537396 5.502644 7.626079 6.756075 7.725662 38 H 6.922983 5.327147 7.787112 6.403057 7.564526 39 H 8.795964 7.039745 9.685868 8.116167 9.387701 40 H 11.140772 10.253867 12.380375 11.585386 12.589252 41 H 11.208763 9.502714 12.145385 10.583302 11.865241 42 H 9.154051 8.591994 10.284715 9.786153 10.577723 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592890 8.246388 10.320245 9.076102 10.086509 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382901 3.255849 0.000000 34 H 10.009825 2.600638 1.779359 0.000000 35 H 8.253064 3.058782 4.262312 4.741961 0.000000 36 H 9.983792 2.497216 4.715089 4.522287 1.776201 37 H 9.031918 2.474114 4.856189 4.871233 1.774238 38 H 8.735355 4.031689 2.595585 3.460929 3.485532 39 H 10.537987 4.316351 4.524812 4.583188 3.536931 40 H 13.947811 4.492464 6.144168 4.647942 6.436519 41 H 13.011052 5.802909 6.595920 6.117684 5.550422 42 H 11.855643 4.892665 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653873 5.377227 5.923067 44 H 11.074487 6.955244 4.764882 5.186565 7.110755 45 H 4.579416 6.841227 5.856638 7.034474 6.728128 46 H 4.595268 5.568567 4.592343 6.086617 3.763728 47 H 2.674669 8.952494 7.678842 9.101157 8.210634 48 H 2.674656 8.044178 6.784472 8.412371 6.042112 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162294 4.703718 2.407471 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344430 4.653011 43 H 6.815865 5.598934 6.651005 8.332534 9.348819 44 H 7.244218 8.325857 3.662486 4.640543 7.107501 45 H 8.026954 6.782025 7.417700 9.289824 11.168921 46 H 5.484495 4.851527 4.468768 6.039673 9.508441 47 H 9.750027 8.557638 8.798350 10.735798 13.276504 48 H 7.809874 7.144124 6.524168 8.104389 11.935753 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473566 7.597257 0.000000 44 H 5.767381 4.166331 9.282270 0.000000 45 H 11.639424 9.143788 2.246339 10.010969 0.000000 46 H 8.494626 8.087839 4.795980 7.560183 4.296988 47 H 13.190850 11.066366 4.697616 11.212182 2.451832 48 H 10.536117 10.232497 6.345081 9.104519 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971911030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2076. Iteration 1 A*A^-1 deviation from orthogonality is 3.24D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2076. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000460 -0.000002896 -0.000001913 2 9 0.000000318 -0.000002230 -0.000000697 3 9 -0.000000122 0.000001164 -0.000000192 4 8 -0.000000183 0.000001361 0.000000564 5 7 -0.000000034 -0.000001011 0.000002681 6 7 0.000000111 -0.000000166 -0.000001269 7 7 -0.000000245 0.000000256 0.000003538 8 7 -0.000000186 -0.000001079 0.000004825 9 7 -0.000000337 0.000002455 -0.000000008 10 6 -0.000000014 0.000000069 0.000000078 11 6 0.000000145 -0.000000386 -0.000001549 12 6 0.000000068 -0.000001263 0.000001209 13 6 -0.000000030 0.000000302 0.000000035 14 6 0.000000035 0.000001010 -0.000002645 15 6 0.000000204 -0.000000980 -0.000001538 16 6 0.000000107 -0.000000805 -0.000000403 17 6 -0.000000248 0.000001768 0.000000293 18 6 0.000000217 -0.000001061 -0.000001357 19 6 0.000000092 -0.000000563 -0.000000459 20 6 -0.000000259 0.000002071 0.000000259 21 6 0.000000060 -0.000001871 0.000003527 22 6 0.000000397 -0.000002539 -0.000001726 23 6 -0.000000101 0.000000888 -0.000000119 24 6 0.000000092 -0.000000313 -0.000001079 25 6 -0.000000275 0.000000149 0.000004730 26 6 0.000000171 -0.000001148 -0.000001171 27 6 -0.000000130 0.000001233 -0.000000651 28 6 0.000000100 -0.000000462 -0.000000785 29 6 -0.000000327 0.000001965 -0.000000497 30 6 -0.000000197 0.000001104 -0.000000486 31 6 0.000000036 0.000001945 -0.000000361 32 1 0.000000263 -0.000001281 -0.000001977 33 1 0.000000088 -0.000001412 0.000001333 34 1 0.000000238 -0.000002376 0.000000804 35 1 -0.000000098 0.000001919 -0.000002254 36 1 -0.000000014 0.000001432 -0.000002689 37 1 0.000000141 0.000000672 -0.000003798 38 1 -0.000000262 0.000001384 0.000001685 39 1 -0.000000355 0.000002670 0.000000611 40 1 0.000000220 -0.000001478 -0.000000756 41 1 -0.000000407 0.000003197 0.000000505 42 1 0.000000149 -0.000002909 0.000003171 43 1 0.000000514 -0.000003463 -0.000001849 44 1 -0.000000451 0.000001027 0.000005627 45 1 0.000000369 -0.000002349 -0.000001492 46 1 -0.000000177 0.000001889 -0.000000614 47 1 0.000000211 -0.000001077 -0.000000995 48 1 -0.000000355 0.000003189 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001525 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 0.000000028 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -5.59D-11 DEPred=-7.68D-12 R= 7.28D+00 Trust test= 7.28D+00 RLast= 5.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-1.33047860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47505 0.52495 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 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0.00000 -0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000008 0.000004 NO Predicted change in Energy=-4.853317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701394 2.561197 2 9 0 -3.564267 -1.136282 1.728152 3 9 0 -6.998728 -1.092922 -1.443924 4 8 0 -0.864809 0.296740 -1.249739 5 7 0 -2.135879 2.031929 0.742665 6 7 0 1.551019 -1.019913 0.226963 7 7 0 -1.833845 2.740137 -0.365720 8 7 0 -3.515671 3.729798 0.759730 9 7 0 8.659655 0.910969 -1.678103 10 6 0 -1.554960 -0.206884 -0.135091 11 6 0 -0.884067 -1.560078 0.255051 12 6 0 -1.434249 0.798759 1.032646 13 6 0 -3.029954 -0.450574 -0.476175 14 6 0 -0.801545 -2.504400 -0.945368 15 6 0 0.479741 -1.381707 0.865183 16 6 0 -3.962326 -0.899064 0.459803 17 6 0 -3.507830 -0.232063 -1.769785 18 6 0 2.650980 -0.965559 1.052784 19 6 0 -5.296980 -1.122462 0.166621 20 6 0 -4.838922 -0.442363 -2.115216 21 6 0 -3.140127 2.632436 1.397412 22 6 0 2.402170 -1.304292 2.359826 23 6 0 -5.712415 -0.884553 -1.134634 24 6 0 3.947833 -0.566670 0.488036 25 6 0 -2.691160 3.746057 -0.312352 26 6 0 5.110773 -0.517949 1.271239 27 6 0 4.033795 -0.223750 -0.869030 28 6 0 6.322884 -0.138979 0.720175 29 6 0 5.241046 0.156739 -1.431916 30 6 0 6.395020 0.201325 -0.638392 31 6 0 7.643414 0.592546 -1.211577 32 1 0 -1.525325 -2.012129 1.017951 33 1 0 -0.377100 1.029836 1.187007 34 1 0 -1.850461 0.392207 1.954311 35 1 0 -0.146619 -2.086735 -1.711472 36 1 0 -1.792534 -2.664972 -1.377561 37 1 0 -0.401299 -3.472345 -0.632981 38 1 0 -1.066611 1.250598 -1.305562 39 1 0 -2.801698 0.105720 -2.519913 40 1 0 -5.984014 -1.469524 0.929100 41 1 0 -5.197461 -0.269614 -3.123645 42 1 0 -3.552806 2.246315 2.319155 43 1 0 3.084787 -1.344064 3.196600 44 1 0 -2.712560 4.514145 -1.073373 45 1 0 5.075980 -0.779125 2.323653 46 1 0 3.135631 -0.260095 -1.475000 47 1 0 7.215969 -0.105172 1.334859 48 1 0 5.296494 0.420197 -2.482817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596240 4.267137 6.292363 0.000000 5 N 5.057342 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122571 4.813824 7 N 5.913845 4.733422 6.521570 2.773213 1.349556 8 N 7.137539 4.961747 6.344006 4.780264 2.187893 9 N 9.346056 12.853718 15.787823 9.553857 11.120261 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655262 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080697 6.375414 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649700 18 C 2.535368 6.254164 9.968282 4.388141 5.656423 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939232 3.806904 6.069620 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124980 5.859989 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128190 5.189110 6.620356 25 C 7.055348 5.363134 6.576573 4.013981 2.087973 26 C 4.698444 8.709043 12.423475 6.536561 7.700340 27 C 4.972832 8.081375 11.081631 4.940867 6.763913 28 C 6.072932 9.988312 13.529918 7.465476 8.732927 29 C 6.289788 9.444124 12.303409 6.110176 7.916070 30 C 6.761423 10.323620 13.480224 7.286148 8.833723 31 C 8.185746 11.715074 14.740662 8.513449 10.075984 32 H 2.767335 2.329974 6.071566 3.302965 4.099142 33 H 3.258803 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941122 6.928971 2.531787 5.190697 36 H 4.786439 3.888622 5.438768 3.106244 5.164700 37 H 3.829619 4.586557 7.060124 3.847237 5.932807 38 H 5.193116 4.597706 6.379753 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844876 3.433858 6.098003 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169398 6.683897 44 H 7.989789 6.364061 7.067372 4.607797 3.129209 45 H 4.428956 8.668105 12.652734 7.015667 7.900156 46 H 4.904738 7.477735 10.168570 4.045285 6.161187 47 H 6.771442 10.836575 14.517400 8.493565 9.611189 48 H 7.113937 9.933176 12.431465 6.284694 8.260847 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608567 10.732276 12.732925 0.000000 10 C 3.230975 2.969158 4.488045 10.390805 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587272 2.425707 3.605244 10.452159 1.545800 13 C 4.669461 3.409327 4.386216 11.829851 1.533406 14 C 3.018711 5.376504 7.009926 10.085432 2.550052 15 C 1.298405 4.884404 6.488599 8.867674 2.553578 16 C 5.519582 4.296010 4.660023 12.929086 2.574573 17 C 5.495422 3.688847 4.700515 12.221400 2.546873 18 C 1.376535 5.988154 7.756277 6.861725 4.435827 19 C 6.849032 5.215013 5.202813 14.224117 3.864199 20 C 6.830133 4.713759 5.236720 13.573288 3.841973 21 C 6.059410 2.196954 1.323584 12.314913 3.594865 22 C 2.313965 6.459863 7.932415 7.769709 4.804975 23 C 7.391193 5.364038 5.450370 14.493986 4.329291 24 C 2.453224 6.715034 8.616110 5.392294 5.549636 25 C 6.403235 1.322767 1.352569 11.778964 4.116809 26 C 3.743573 7.843627 9.629150 4.830630 6.819569 27 C 2.828296 6.592962 8.676280 4.831228 5.636766 28 C 4.877499 8.717838 10.571951 3.509220 7.924425 29 C 4.213394 7.606892 9.708252 3.509466 6.928179 30 C 5.069971 8.615923 10.612570 2.590977 7.976347 31 C 6.464263 9.754284 11.758127 1.162663 9.295589 32 H 3.327768 4.959210 6.082588 10.933756 2.142264 33 H 2.973348 2.730970 4.162089 9.480819 2.159808 34 H 4.067908 3.300848 3.916562 11.132209 2.193589 35 H 2.788838 5.287388 7.161662 9.302570 2.828823 36 H 4.057100 5.499157 6.959188 11.051060 2.764484 37 H 3.250457 6.381108 7.969304 10.119615 3.498866 38 H 3.788910 1.921114 4.050896 9.739321 1.932030 39 H 5.268636 3.537999 4.939611 11.520403 2.709143 40 H 7.581020 6.051587 5.757981 15.063243 4.726869 41 H 7.571757 5.289486 5.822741 13.982240 4.712028 42 H 6.410503 3.226026 2.152651 12.919188 4.004110 43 H 3.358015 7.318727 8.674586 7.741257 5.824139 44 H 7.105968 2.102384 2.149524 11.944700 4.950608 45 H 4.108460 8.207534 9.828159 5.631447 7.095227 46 H 2.446426 5.909956 8.071746 5.650440 4.878507 47 H 5.844300 9.637784 11.410778 3.492092 8.893834 48 H 4.842047 7.791403 9.955994 3.492745 7.269627 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449980 5.905585 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832723 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431395 22 C 3.910863 4.571908 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579230 7.045048 5.325977 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169018 6.680417 8.326431 6.619278 4.728363 27 C 5.218687 5.878895 7.078301 5.346747 4.120638 28 C 7.360434 7.819853 9.434189 7.689391 5.975593 29 C 6.581058 7.144636 8.348157 6.620521 5.505770 30 C 7.542273 8.027873 9.448885 7.694526 6.305335 31 C 8.916429 9.353236 10.749405 8.998848 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387162 5.615872 43 H 4.944812 5.449410 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821986 8.582142 6.943224 4.859594 46 H 4.565195 5.319141 6.248870 4.562759 3.713249 47 H 8.300200 8.702568 10.410480 8.673884 6.872183 48 H 7.043916 7.602940 8.608984 6.935640 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286221 6.826511 4.501791 4.967781 22 C 6.654405 7.289133 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797220 1.469654 9.267081 9.165121 25 C 4.877421 4.314684 7.252681 5.542760 5.040443 26 C 9.117281 9.143844 2.509713 10.483652 10.510483 27 C 8.133868 7.595232 2.481094 9.430993 8.962471 28 C 10.316543 10.141573 3.778457 11.674540 11.520304 29 C 9.454913 8.764027 3.760549 10.735067 10.120849 30 C 10.473371 9.976688 4.270776 11.794207 11.348868 31 C 11.819967 11.195616 5.699072 13.126099 12.557719 32 H 2.736680 3.856221 4.305583 3.967575 4.822949 33 H 4.135617 4.487368 3.628896 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548034 3.839394 4.089586 5.566262 4.988454 36 H 3.346989 3.002520 5.342228 4.128556 3.842474 37 H 4.527346 4.630582 4.294437 5.488989 5.574075 38 H 4.015311 2.893672 4.928857 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781612 7.099774 4.361674 5.342914 43 H 7.572971 8.328513 2.219775 8.915374 9.581943 44 H 5.763278 4.862502 7.957089 6.323618 5.493070 45 H 9.229263 9.525613 2.744174 10.600423 10.868406 46 H 7.384629 6.650058 2.668756 8.634091 8.002288 47 H 11.240564 11.164891 4.653918 12.608471 12.543409 48 H 9.804347 8.857200 4.628125 11.028192 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829459 2.537077 9.800740 0.000000 25 C 2.089262 7.654317 5.589873 7.957165 0.000000 26 C 8.832791 3.023225 11.093423 1.402929 9.031040 27 C 8.047342 3.775617 9.772196 1.402359 7.829066 28 C 9.883722 4.406633 12.200189 2.424391 9.869782 29 C 9.185763 4.956929 11.006860 2.425270 8.778185 30 C 10.048573 5.215271 12.166156 2.801318 9.758591 31 C 11.280635 6.619937 13.437481 4.229631 10.842354 32 H 4.931892 4.210329 4.841154 5.685562 6.023751 33 H 3.201080 3.814184 6.125397 4.662879 3.870505 34 H 2.644239 4.596457 5.107484 6.057196 4.134350 35 H 6.395062 4.866622 5.723291 4.890090 6.515649 36 H 6.130173 5.780576 4.312119 6.390238 6.560754 37 H 6.992283 4.638619 5.929272 5.349259 7.579683 38 H 3.676277 5.656410 5.115816 5.627087 3.138940 39 H 4.673785 7.271880 3.372226 7.419976 4.258826 40 H 5.013291 8.508958 2.162165 9.982549 6.291770 41 H 5.752779 9.428330 2.144642 9.837118 5.505499 42 H 1.081205 6.933268 5.137597 8.217389 3.149046 43 H 7.602577 1.080620 9.816389 2.947119 8.460711 44 H 3.135031 8.473579 6.176473 8.521357 1.081467 45 H 8.944333 2.725137 11.329622 2.165027 9.367725 46 H 7.483490 4.041560 8.876583 2.146432 7.166066 47 H 10.712009 5.065680 13.185179 3.407462 10.756230 48 H 9.546033 5.899337 11.167634 3.408631 8.920476 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702586 5.025412 6.817173 6.259762 7.062586 34 H 7.053634 6.555542 8.283044 7.862026 8.645606 35 H 6.244825 4.653632 7.180608 5.842796 7.012829 36 H 7.699449 6.337530 8.754493 7.578671 8.706209 37 H 6.537389 5.502650 7.626073 6.756079 7.725661 38 H 6.922987 5.327138 7.787115 6.403049 7.564524 39 H 8.795966 7.039740 9.685868 8.116162 9.387699 40 H 11.140775 10.253864 12.380377 11.585384 12.589252 41 H 11.208764 9.502710 12.145384 10.583297 11.865238 42 H 9.154065 8.591988 10.284728 9.786149 10.577727 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592900 8.246376 10.320253 9.076089 10.086508 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382903 3.255848 0.000000 34 H 10.009827 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262313 4.741961 0.000000 36 H 9.983791 2.497216 4.715090 4.522286 1.776201 37 H 9.031917 2.474114 4.856189 4.871233 1.774238 38 H 8.735353 4.031689 2.595585 3.460929 3.485533 39 H 10.537984 4.316352 4.524812 4.583188 3.536931 40 H 13.947811 4.492463 6.144168 4.647941 6.436517 41 H 13.011049 5.802910 6.595920 6.117684 5.550420 42 H 11.855647 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142562 4.653872 5.377229 5.923067 44 H 11.074486 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856653 7.034488 6.728122 46 H 4.595268 5.568567 4.592329 6.086607 3.763735 47 H 2.674670 8.952493 7.678854 9.101168 8.210629 48 H 2.674656 8.044178 6.784463 8.412364 6.042116 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162296 4.703719 2.407472 0.000000 40 H 4.931358 6.133360 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394139 7.165904 4.506794 5.344426 4.653008 43 H 6.815865 5.598934 6.651003 8.332533 9.348821 44 H 7.244218 8.325857 3.662486 4.640542 7.107503 45 H 8.026948 6.782013 7.417709 9.289828 11.168926 46 H 5.484501 4.851538 4.468752 6.039665 9.508436 47 H 9.750022 8.557629 8.798356 10.735800 13.276508 48 H 7.809878 7.144132 6.524156 8.104381 11.935749 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473565 7.597261 0.000000 44 H 5.767381 4.166331 9.282269 0.000000 45 H 11.639427 9.143810 2.246340 10.010987 0.000000 46 H 8.494619 8.087824 4.795980 7.560160 4.296988 47 H 13.190851 11.066384 4.697617 11.212197 2.451832 48 H 10.536110 10.232486 6.345081 9.104499 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972316730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3351 2806. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.82D-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 0.000000452 -0.000002898 -0.000001937 2 9 0.000000305 -0.000002231 -0.000000701 3 9 -0.000000125 0.000001162 -0.000000190 4 8 -0.000000187 0.000001341 0.000000563 5 7 -0.000000032 -0.000001045 0.000002751 6 7 0.000000089 -0.000000176 -0.000001251 7 7 -0.000000238 0.000000297 0.000003439 8 7 -0.000000106 -0.000001135 0.000004812 9 7 -0.000000290 0.000002474 -0.000000027 10 6 -0.000000006 0.000000019 0.000000075 11 6 0.000000134 -0.000000368 -0.000001542 12 6 0.000000093 -0.000001309 0.000001207 13 6 -0.000000038 0.000000324 0.000000007 14 6 0.000000033 0.000001004 -0.000002637 15 6 0.000000213 -0.000000974 -0.000001546 16 6 0.000000114 -0.000000810 -0.000000380 17 6 -0.000000233 0.000001765 0.000000312 18 6 0.000000200 -0.000001043 -0.000001360 19 6 0.000000094 -0.000000561 -0.000000454 20 6 -0.000000262 0.000002070 0.000000261 21 6 -0.000000014 -0.000001784 0.000003529 22 6 0.000000405 -0.000002555 -0.000001712 23 6 -0.000000098 0.000000897 -0.000000132 24 6 0.000000098 -0.000000318 -0.000001081 25 6 -0.000000332 0.000000176 0.000004778 26 6 0.000000202 -0.000001130 -0.000001183 27 6 -0.000000093 0.000001241 -0.000000695 28 6 0.000000111 -0.000000416 -0.000000935 29 6 -0.000000188 0.000001959 -0.000000406 30 6 -0.000000108 0.000001133 -0.000000537 31 6 -0.000000241 0.000001856 -0.000000237 32 1 0.000000269 -0.000001283 -0.000001984 33 1 0.000000094 -0.000001396 0.000001334 34 1 0.000000231 -0.000002376 0.000000813 35 1 -0.000000094 0.000001924 -0.000002257 36 1 -0.000000015 0.000001431 -0.000002692 37 1 0.000000141 0.000000675 -0.000003801 38 1 -0.000000269 0.000001402 0.000001682 39 1 -0.000000351 0.000002668 0.000000608 40 1 0.000000219 -0.000001478 -0.000000756 41 1 -0.000000408 0.000003198 0.000000507 42 1 0.000000164 -0.000002908 0.000003159 43 1 0.000000522 -0.000003464 -0.000001841 44 1 -0.000000445 0.000001009 0.000005636 45 1 0.000000364 -0.000002330 -0.000001463 46 1 -0.000000187 0.000001865 -0.000000615 47 1 0.000000180 -0.000001058 -0.000000990 48 1 -0.000000367 0.000003159 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005636 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000043 RMS 0.000000009 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= 3.68D-11 DEPred=-4.85D-12 R=-7.59D+00 Trust test=-7.59D+00 RLast= 2.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-1.34963345D-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: 0.79317 0.20683 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.470871D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701401 2.561195 2 9 0 -3.564266 -1.136280 1.728153 3 9 0 -6.998730 -1.092919 -1.443920 4 8 0 -0.864809 0.296737 -1.249742 5 7 0 -2.135876 2.031928 0.742663 6 7 0 1.551018 -1.019914 0.226962 7 7 0 -1.833843 2.740135 -0.365723 8 7 0 -3.515665 3.729799 0.759730 9 7 0 8.659652 0.910977 -1.678099 10 6 0 -1.554959 -0.206885 -0.135092 11 6 0 -0.884067 -1.560080 0.255050 12 6 0 -1.434246 0.798758 1.032644 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801546 -2.504402 -0.945369 15 6 0 0.479740 -1.381710 0.865181 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507831 -0.232064 -1.769785 18 6 0 2.650979 -0.965561 1.052784 19 6 0 -5.296981 -1.122459 0.166624 20 6 0 -4.838924 -0.442363 -2.115215 21 6 0 -3.140121 2.632438 1.397412 22 6 0 2.402169 -1.304298 2.359825 23 6 0 -5.712416 -0.884551 -1.134632 24 6 0 3.947832 -0.566671 0.488036 25 6 0 -2.691157 3.746057 -0.312354 26 6 0 5.110772 -0.517947 1.271241 27 6 0 4.033795 -0.223751 -0.869029 28 6 0 6.322882 -0.138975 0.720177 29 6 0 5.241046 0.156739 -1.431915 30 6 0 6.395018 0.201329 -0.638390 31 6 0 7.643412 0.592553 -1.211574 32 1 0 -1.525326 -2.012130 1.017950 33 1 0 -0.377098 1.029834 1.187003 34 1 0 -1.850458 0.392206 1.954310 35 1 0 -0.146620 -2.086738 -1.711474 36 1 0 -1.792536 -2.664973 -1.377563 37 1 0 -0.401301 -3.472347 -0.632982 38 1 0 -1.066611 1.250595 -1.305565 39 1 0 -2.801700 0.105717 -2.519914 40 1 0 -5.984015 -1.469519 0.929104 41 1 0 -5.197464 -0.269614 -3.123643 42 1 0 -3.552799 2.246318 2.319156 43 1 0 3.084786 -1.344071 3.196599 44 1 0 -2.712558 4.514144 -1.073376 45 1 0 5.075978 -0.779122 2.323655 46 1 0 3.135632 -0.260098 -1.475000 47 1 0 7.215966 -0.105165 1.334862 48 1 0 5.296494 0.420197 -2.482816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596242 4.267138 6.292363 0.000000 5 N 5.057344 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711795 3.122570 4.813821 7 N 5.913848 4.733421 6.521569 2.773213 1.349556 8 N 7.137541 4.961747 6.344008 4.780265 2.187893 9 N 9.346056 12.853716 15.787824 9.553855 11.120254 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390091 3.835012 12 C 3.655264 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917915 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388142 5.656421 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939234 3.806904 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124981 5.859989 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128190 5.189110 6.620352 25 C 7.055351 5.363133 6.576573 4.013982 2.087973 26 C 4.698444 8.709041 12.423475 6.536561 7.700335 27 C 4.972832 8.081374 11.081632 4.940867 6.763910 28 C 6.072932 9.988309 13.529917 7.465475 8.732920 29 C 6.289788 9.444122 12.303410 6.110176 7.916065 30 C 6.761423 10.323617 13.480225 7.286148 8.833717 31 C 8.185746 11.715072 14.740662 8.513447 10.075977 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258806 3.891393 7.434639 2.590950 2.072422 34 H 3.393695 2.307500 6.344940 3.353590 2.058699 35 H 4.382835 4.941124 6.928973 2.531786 5.190697 36 H 4.786438 3.888625 5.438770 3.106242 5.164700 37 H 3.829617 4.586558 7.060125 3.847236 5.932807 38 H 5.193119 4.597706 6.379752 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846819 40 H 6.933465 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844876 3.433859 6.098007 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169400 6.683898 44 H 7.989792 6.364060 7.067371 4.607798 3.129209 45 H 4.428956 8.668102 12.652733 7.015667 7.900150 46 H 4.904738 7.477735 10.168571 4.045285 6.161185 47 H 6.771442 10.836572 14.517399 8.493564 9.611182 48 H 7.113937 9.933175 12.431467 6.284694 8.260842 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608567 10.732269 12.732915 0.000000 10 C 3.230974 2.969157 4.488046 10.390803 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587269 2.425707 3.605244 10.452154 1.545800 13 C 4.669460 3.409327 4.386217 11.829850 1.533406 14 C 3.018712 5.376504 7.009926 10.085434 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553578 16 C 5.519582 4.296009 4.660024 12.929084 2.574573 17 C 5.495422 3.688847 4.700518 12.221400 2.546873 18 C 1.376535 5.988153 7.756274 6.861725 4.435826 19 C 6.849032 5.215011 5.202814 14.224116 3.864199 20 C 6.830133 4.713758 5.236722 13.573289 3.841973 21 C 6.059407 2.196954 1.323584 12.314904 3.594866 22 C 2.313965 6.459865 7.932414 7.769709 4.804976 23 C 7.391193 5.364037 5.450372 14.493986 4.329291 24 C 2.453224 6.715031 8.616105 5.392294 5.549635 25 C 6.403233 1.322767 1.352569 11.778956 4.116809 26 C 3.743573 7.843623 9.629143 4.830630 6.819567 27 C 2.828296 6.592959 8.676275 4.831228 5.636765 28 C 4.877499 8.717833 10.571943 3.509220 7.924423 29 C 4.213394 7.606888 9.708246 3.509466 6.928178 30 C 5.069971 8.615918 10.612562 2.590977 7.976346 31 C 6.464263 9.754278 11.758118 1.162663 9.295587 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973344 2.730970 4.162089 9.480812 2.159808 34 H 4.067905 3.300848 3.916562 11.132203 2.193589 35 H 2.788839 5.287387 7.161663 9.302572 2.828823 36 H 4.057101 5.499156 6.959189 11.051062 2.764484 37 H 3.250459 6.381108 7.969305 10.119619 3.498866 38 H 3.788909 1.921113 4.050896 9.739319 1.932030 39 H 5.268636 3.537999 4.939613 11.520403 2.709143 40 H 7.581020 6.051586 5.757982 15.063242 4.726869 41 H 7.571758 5.289485 5.822744 13.982241 4.712028 42 H 6.410499 3.226026 2.152651 12.919178 4.004111 43 H 3.358015 7.318729 8.674586 7.741257 5.824139 44 H 7.105966 2.102384 2.149524 11.944692 4.950608 45 H 4.108460 8.207530 9.828151 5.631447 7.095225 46 H 2.446426 5.909956 8.071744 5.650440 4.878507 47 H 5.844300 9.637779 11.410768 3.492092 8.893832 48 H 4.842047 7.791400 9.955989 3.492745 7.269626 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571908 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579226 7.045047 5.325979 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680412 8.326429 6.619280 4.728363 27 C 5.218687 5.878891 7.078301 5.346749 4.120638 28 C 7.360435 7.819847 9.434188 7.689393 5.975593 29 C 6.581058 7.144632 8.348156 6.620522 5.505770 30 C 7.542273 8.027868 9.448884 7.694528 6.305335 31 C 8.916429 9.353230 10.749404 8.998850 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615871 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821982 8.582140 6.943226 4.859594 46 H 4.565195 5.319139 6.248871 4.562760 3.713249 47 H 8.300200 8.702562 10.410478 8.673886 6.872183 48 H 7.043916 7.602936 8.608984 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286224 6.826508 4.501792 4.967783 22 C 6.654404 7.289134 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917189 7.797220 1.469654 9.267080 9.165122 25 C 4.877421 4.314685 7.252679 5.542759 5.040443 26 C 9.117279 9.143844 2.509713 10.483650 10.510482 27 C 8.133867 7.595232 2.481094 9.430993 8.962472 28 C 10.316541 10.141573 3.778457 11.674539 11.520304 29 C 9.454913 8.764027 3.760549 10.735067 10.120850 30 C 10.473370 9.976689 4.270776 11.794206 11.348868 31 C 11.819965 11.195616 5.699072 13.126098 12.557720 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628893 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167559 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630581 4.294438 5.488991 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676727 4.781615 7.099770 4.361677 5.342918 43 H 7.572970 8.328513 2.219775 8.915373 9.581943 44 H 5.763277 4.862503 7.957088 6.323617 5.493070 45 H 9.229261 9.525613 2.744174 10.600421 10.868406 46 H 7.384629 6.650059 2.668756 8.634092 8.002289 47 H 11.240561 11.164890 4.653918 12.608470 12.543409 48 H 9.804347 8.857201 4.628125 11.028192 10.178696 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039559 8.844993 0.000000 24 C 7.829453 2.537077 9.800740 0.000000 25 C 2.089262 7.654318 5.589873 7.957161 0.000000 26 C 8.832784 3.023225 11.093422 1.402929 9.031034 27 C 8.047337 3.775617 9.772197 1.402359 7.829063 28 C 9.883714 4.406633 12.200188 2.424391 9.869776 29 C 9.185757 4.956929 11.006861 2.425270 8.778180 30 C 10.048565 5.215271 12.166156 2.801318 9.758584 31 C 11.280626 6.619937 13.437481 4.229631 10.842347 32 H 4.931893 4.210329 4.841154 5.685562 6.023752 33 H 3.201080 3.814185 6.125397 4.662875 3.870505 34 H 2.644239 4.596456 5.107484 6.057192 4.134350 35 H 6.395063 4.866622 5.723293 4.890091 6.515650 36 H 6.130174 5.780576 4.312121 6.390239 6.560754 37 H 6.992284 4.638618 5.929273 5.349262 7.579683 38 H 3.676277 5.656412 5.115816 5.627087 3.138940 39 H 4.673787 7.271880 3.372226 7.419977 4.258827 40 H 5.013292 8.508956 2.162165 9.982548 6.291769 41 H 5.752782 9.428330 2.144642 9.837119 5.505500 42 H 1.081205 6.933266 5.137601 8.217383 3.149046 43 H 7.602576 1.080620 9.816389 2.947119 8.460713 44 H 3.135031 8.473580 6.176472 8.521354 1.081467 45 H 8.944325 2.725137 11.329621 2.165027 9.367719 46 H 7.483488 4.041560 8.876584 2.146432 7.166065 47 H 10.711999 5.065680 13.185178 3.407462 10.756222 48 H 9.546028 5.899337 11.167635 3.408631 8.920472 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702581 5.025407 6.817167 6.259757 7.062580 34 H 7.053629 6.555538 8.283038 7.862022 8.645600 35 H 6.244826 4.653633 7.180610 5.842798 7.012830 36 H 7.699450 6.337531 8.754495 7.578673 8.706211 37 H 6.537392 5.502652 7.626077 6.756082 7.725664 38 H 6.922985 5.327138 7.787114 6.403048 7.564522 39 H 8.795966 7.039741 9.685868 8.116163 9.387699 40 H 11.140773 10.253864 12.380375 11.585383 12.589251 41 H 11.208764 9.502711 12.145385 10.583298 11.865240 42 H 9.154056 8.591983 10.284718 9.786142 10.577719 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592895 8.246373 10.320247 9.076085 10.086502 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382897 3.255849 0.000000 34 H 10.009821 2.600637 1.779359 0.000000 35 H 8.253066 3.058782 4.262312 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522287 1.776201 37 H 9.031921 2.474114 4.856188 4.871233 1.774238 38 H 8.735351 4.031689 2.595585 3.460929 3.485532 39 H 10.537985 4.316351 4.524812 4.583188 3.536931 40 H 13.947810 4.492463 6.144168 4.647942 6.436519 41 H 13.011050 5.802909 6.595921 6.117684 5.550422 42 H 11.855637 4.892665 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653873 5.377228 5.923066 44 H 11.074479 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841227 5.856648 7.034482 6.728124 46 H 4.595268 5.568567 4.592326 6.086605 3.763736 47 H 2.674670 8.952493 7.678848 9.101162 8.210631 48 H 2.674656 8.044179 6.784458 8.412360 6.042118 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162294 4.703719 2.407472 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344429 4.653010 43 H 6.815864 5.598934 6.651005 8.332534 9.348819 44 H 7.244218 8.325856 3.662486 4.640543 7.107501 45 H 8.026950 6.782017 7.417707 9.289828 11.168923 46 H 5.484501 4.851539 4.468752 6.039666 9.508437 47 H 9.750024 8.557634 8.798354 10.735800 13.276505 48 H 7.809879 7.144135 6.524154 8.104383 11.935749 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473566 7.597259 0.000000 44 H 5.767382 4.166331 9.282271 0.000000 45 H 11.639426 9.143801 2.246340 10.010982 0.000000 46 H 8.494621 8.087821 4.795980 7.560159 4.296988 47 H 13.190851 11.066373 4.697617 11.212190 2.451832 48 H 10.536112 10.232480 6.345081 9.104495 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972887144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2610. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3373 448. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000435 -0.000002897 -0.000001912 2 9 0.000000306 -0.000002232 -0.000000710 3 9 -0.000000121 0.000001160 -0.000000190 4 8 -0.000000184 0.000001328 0.000000567 5 7 -0.000000045 -0.000001084 0.000002799 6 7 0.000000111 -0.000000188 -0.000001240 7 7 -0.000000164 0.000000382 0.000003314 8 7 -0.000000055 -0.000001231 0.000004807 9 7 -0.000000285 0.000002468 -0.000000033 10 6 -0.000000003 0.000000019 0.000000042 11 6 0.000000142 -0.000000383 -0.000001540 12 6 0.000000125 -0.000001377 0.000001203 13 6 -0.000000023 0.000000337 0.000000021 14 6 0.000000032 0.000001010 -0.000002638 15 6 0.000000218 -0.000000963 -0.000001557 16 6 0.000000120 -0.000000813 -0.000000350 17 6 -0.000000251 0.000001768 0.000000286 18 6 0.000000195 -0.000001039 -0.000001408 19 6 0.000000089 -0.000000567 -0.000000452 20 6 -0.000000249 0.000002075 0.000000262 21 6 -0.000000147 -0.000001648 0.000003555 22 6 0.000000414 -0.000002545 -0.000001711 23 6 -0.000000109 0.000000895 -0.000000143 24 6 0.000000098 -0.000000314 -0.000001072 25 6 -0.000000370 0.000000161 0.000004848 26 6 0.000000180 -0.000001139 -0.000001179 27 6 -0.000000106 0.000001238 -0.000000668 28 6 0.000000111 -0.000000426 -0.000000900 29 6 -0.000000216 0.000001963 -0.000000431 30 6 -0.000000114 0.000001130 -0.000000541 31 6 -0.000000209 0.000001870 -0.000000247 32 1 0.000000263 -0.000001281 -0.000001982 33 1 0.000000105 -0.000001385 0.000001335 34 1 0.000000219 -0.000002375 0.000000823 35 1 -0.000000097 0.000001922 -0.000002255 36 1 -0.000000014 0.000001432 -0.000002691 37 1 0.000000140 0.000000677 -0.000003800 38 1 -0.000000277 0.000001416 0.000001690 39 1 -0.000000351 0.000002673 0.000000612 40 1 0.000000219 -0.000001482 -0.000000756 41 1 -0.000000408 0.000003198 0.000000509 42 1 0.000000179 -0.000002922 0.000003140 43 1 0.000000522 -0.000003464 -0.000001835 44 1 -0.000000433 0.000000996 0.000005637 45 1 0.000000365 -0.000002334 -0.000001475 46 1 -0.000000182 0.000001873 -0.000000617 47 1 0.000000191 -0.000001067 -0.000000989 48 1 -0.000000366 0.000003163 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000019 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 Trust test= 0.00D+00 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.94053665D-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= 4.96231671D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39077 -0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00000 -0.00000 -0.02559 D16 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00000 -0.00000 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00000 -0.00000 1.24451 D32 -2.99043 -0.00000 0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00000 -0.00000 -2.99451 D34 -0.82601 -0.00000 0.00000 -0.00000 -0.00000 -0.82601 D35 1.22223 -0.00000 0.00000 -0.00000 -0.00000 1.22223 D36 1.17263 0.00000 0.00000 -0.00000 -0.00000 1.17262 D37 -2.94206 -0.00000 0.00000 -0.00000 -0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 -0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 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-2.18513 -0.00000 0.00000 -0.00001 -0.00001 -2.18514 D66 0.92916 -0.00000 0.00000 -0.00001 -0.00001 0.92915 D67 -0.12000 -0.00000 0.00000 -0.00001 -0.00001 -0.12001 D68 2.99429 -0.00000 0.00000 -0.00001 -0.00001 2.99428 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11889 0.00000 0.00000 0.00001 0.00001 -3.11888 D90 0.02295 0.00000 0.00000 0.00001 0.00001 0.02296 D91 0.02155 0.00000 0.00000 0.00001 0.00001 0.02156 D92 -3.11979 -0.00000 0.00000 0.00001 0.00001 -3.11978 D93 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.102242D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701385 2.561201 2 9 0 -3.564268 -1.136285 1.728151 3 9 0 -6.998726 -1.092926 -1.443930 4 8 0 -0.864808 0.296743 -1.249736 5 7 0 -2.135883 2.031929 0.742667 6 7 0 1.551020 -1.019912 0.226964 7 7 0 -1.833848 2.740139 -0.365717 8 7 0 -3.515679 3.729795 0.759730 9 7 0 8.659657 0.910958 -1.678108 10 6 0 -1.554960 -0.206882 -0.135089 11 6 0 -0.884066 -1.560076 0.255054 12 6 0 -1.434252 0.798760 1.032649 13 6 0 -3.029954 -0.450574 -0.476175 14 6 0 -0.801543 -2.504398 -0.945365 15 6 0 0.479742 -1.381703 0.865184 16 6 0 -3.962326 -0.899066 0.459801 17 6 0 -3.507828 -0.232062 -1.769786 18 6 0 2.650981 -0.965556 1.052785 19 6 0 -5.296979 -1.122465 0.166617 20 6 0 -4.838920 -0.442363 -2.115218 21 6 0 -3.140135 2.632434 1.397411 22 6 0 2.402170 -1.304284 2.359828 23 6 0 -5.712413 -0.884556 -1.134638 24 6 0 3.947835 -0.566670 0.488035 25 6 0 -2.691165 3.746057 -0.312349 26 6 0 5.110776 -0.517954 1.271237 27 6 0 4.033796 -0.223747 -0.869030 28 6 0 6.322887 -0.138987 0.720171 29 6 0 5.241047 0.156738 -1.431917 30 6 0 6.395022 0.201320 -0.638395 31 6 0 7.643416 0.592538 -1.211581 32 1 0 -1.525323 -2.012127 1.017954 33 1 0 -0.377104 1.029838 1.187011 34 1 0 -1.850465 0.392207 1.954313 35 1 0 -0.146618 -2.086732 -1.711470 36 1 0 -1.792532 -2.664971 -1.377559 37 1 0 -0.401296 -3.472342 -0.632979 38 1 0 -1.066611 1.250601 -1.305558 39 1 0 -2.801696 0.105723 -2.519912 40 1 0 -5.984014 -1.469529 0.929096 41 1 0 -5.197458 -0.269613 -3.123647 42 1 0 -3.552816 2.246311 2.319153 43 1 0 3.084787 -1.344053 3.196603 44 1 0 -2.712564 4.514146 -1.073370 45 1 0 5.075983 -0.779132 2.323650 46 1 0 3.135631 -0.260089 -1.474998 47 1 0 7.215973 -0.105183 1.334854 48 1 0 5.296494 0.420199 -2.482818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596237 4.267138 6.292363 0.000000 5 N 5.057338 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332286 8.711794 3.122571 4.813828 7 N 5.913841 4.733424 6.521572 2.773213 1.349556 8 N 7.137536 4.961747 6.344003 4.780263 2.187893 9 N 9.346056 12.853722 15.787823 9.553858 11.120271 10 C 3.849580 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655258 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906503 14 C 3.917918 4.080695 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649699 18 C 2.535368 6.254166 9.968282 4.388140 5.656426 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647154 21 C 5.939230 3.806904 6.069617 4.199994 1.340827 22 C 1.710503 6.002135 10.143475 5.124977 5.859988 23 C 7.489819 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635053 11.128190 5.189110 6.620361 25 C 7.055344 5.363135 6.576573 4.013981 2.087973 26 C 4.698444 8.709047 12.423476 6.536562 7.700348 27 C 4.972832 8.081376 11.081629 4.940867 6.763918 28 C 6.072932 9.988316 13.529918 7.465477 8.732936 29 C 6.289788 9.444126 12.303408 6.110176 7.916076 30 C 6.761423 10.323623 13.480224 7.286149 8.833731 31 C 8.185746 11.715077 14.740661 8.513450 10.075993 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258798 3.891393 7.434639 2.590950 2.072422 34 H 3.393692 2.307500 6.344940 3.353590 2.058699 35 H 4.382838 4.941121 6.928969 2.531788 5.190697 36 H 4.786440 3.888619 5.438766 3.106246 5.164700 37 H 3.829623 4.586555 7.060123 3.847237 5.932807 38 H 5.193112 4.597706 6.379753 0.976568 2.439066 39 H 6.457738 4.491118 4.495504 2.324085 3.846817 40 H 6.933468 2.569963 2.608202 5.837234 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844874 3.433857 6.097998 4.874748 2.130485 43 H 2.445343 6.812449 11.102920 6.169395 6.683895 44 H 7.989784 6.364062 7.067372 4.607797 3.129209 45 H 4.428955 8.668110 12.652736 7.015668 7.900164 46 H 4.904738 7.477736 10.168568 4.045283 6.161189 47 H 6.771442 10.836580 14.517401 8.493567 9.611199 48 H 7.113937 9.933177 12.431463 6.284694 8.260851 6 7 8 9 10 6 N 0.000000 7 N 5.093779 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608567 10.732284 12.732937 0.000000 10 C 3.230976 2.969158 4.488045 10.390807 0.000000 11 C 2.494435 4.447391 5.929824 10.046182 1.559950 12 C 3.587276 2.425707 3.605244 10.452167 1.545800 13 C 4.669461 3.409328 4.386214 11.829853 1.533406 14 C 3.018709 5.376506 7.009925 10.085429 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519583 4.296012 4.660022 12.929088 2.574573 17 C 5.495422 3.688848 4.700513 12.221400 2.546873 18 C 1.376535 5.988155 7.756281 6.861725 4.435828 19 C 6.849033 5.215014 5.202811 14.224118 3.864199 20 C 6.830133 4.713760 5.236716 13.573287 3.841973 21 C 6.059415 2.196954 1.323584 12.314925 3.594864 22 C 2.313965 6.459861 7.932415 7.769709 4.804975 23 C 7.391193 5.364040 5.450367 14.493986 4.329291 24 C 2.453224 6.715037 8.616116 5.392294 5.549638 25 C 6.403238 1.322767 1.352568 11.778975 4.116809 26 C 3.743572 7.843633 9.629161 4.830630 6.819571 27 C 2.828296 6.592964 8.676284 4.831228 5.636767 28 C 4.877499 8.717845 10.571963 3.509220 7.924427 29 C 4.213394 7.606896 9.708259 3.509466 6.928181 30 C 5.069971 8.615930 10.612581 2.590977 7.976350 31 C 6.464263 9.754291 11.758139 1.162663 9.295592 32 H 3.327768 4.959210 6.082587 10.933755 2.142264 33 H 2.973353 2.730969 4.162089 9.480828 2.159808 34 H 4.067913 3.300848 3.916562 11.132217 2.193589 35 H 2.788836 5.287389 7.161661 9.302567 2.828823 36 H 4.057099 5.499159 6.959186 11.051057 2.764485 37 H 3.250454 6.381109 7.969303 10.119609 3.498866 38 H 3.788911 1.921114 4.050895 9.739325 1.932030 39 H 5.268635 3.537999 4.939608 11.520402 2.709143 40 H 7.581021 6.051589 5.757980 15.063245 4.726869 41 H 7.571756 5.289486 5.822737 13.982238 4.712028 42 H 6.410508 3.226026 2.152651 12.919202 4.004109 43 H 3.358015 7.318723 8.674585 7.741257 5.824137 44 H 7.105970 2.102384 2.149524 11.944710 4.950608 45 H 4.108459 8.207541 9.828170 5.631447 7.095229 46 H 2.446426 5.909957 8.071747 5.650440 4.878507 47 H 5.844300 9.637793 11.410792 3.492092 8.893837 48 H 4.842047 7.791407 9.956000 3.492745 7.269628 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449982 5.905586 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609349 6.111027 5.431396 22 C 3.910863 4.571907 6.187060 4.756927 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938461 5.579235 7.045049 5.325976 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169017 6.680423 8.326432 6.619275 4.728363 27 C 5.218687 5.878898 7.078301 5.346746 4.120638 28 C 7.360434 7.819860 9.434191 7.689388 5.975593 29 C 6.581058 7.144641 8.348157 6.620519 5.505770 30 C 7.542273 8.027880 9.448886 7.694523 6.305335 31 C 8.916429 9.353243 10.749406 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607367 6.464669 41 H 5.629055 5.707708 3.426358 5.391034 7.026957 42 H 5.086385 2.870333 3.919239 6.387160 5.615874 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356976 6.821994 8.582144 6.943221 4.859594 46 H 4.565195 5.319143 6.248869 4.562759 3.713249 47 H 8.300199 8.702576 10.410482 8.673880 6.872183 48 H 7.043916 7.602944 8.608984 6.935639 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640172 6.814385 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745211 4.286218 6.826515 4.501788 4.967777 22 C 6.654406 7.289133 1.372955 8.007505 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797219 1.469653 9.267082 9.165121 25 C 4.877422 4.314683 7.252683 5.542760 5.040442 26 C 9.117284 9.143845 2.509713 10.483654 10.510483 27 C 8.133868 7.595230 2.481094 9.430993 8.962470 28 C 10.316546 10.141573 3.778457 11.674542 11.520304 29 C 9.454914 8.764025 3.760549 10.735068 10.120848 30 C 10.473373 9.976688 4.270776 11.794208 11.348867 31 C 11.819968 11.195616 5.699072 13.126100 12.557718 32 H 2.736681 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628899 5.466149 5.742813 34 H 2.891524 4.123770 4.787409 4.167559 5.117466 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346987 3.002521 5.342227 4.128554 3.842474 37 H 4.527345 4.630582 4.294435 5.488988 5.574075 38 H 4.015312 2.893672 4.928856 5.069000 4.213311 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676722 4.781608 7.099780 4.361670 5.342909 43 H 7.572972 8.328512 2.219775 8.915376 9.581943 44 H 5.763279 4.862502 7.957090 6.323619 5.493070 45 H 9.229266 9.525614 2.744174 10.600426 10.868407 46 H 7.384628 6.650055 2.668756 8.634090 8.002285 47 H 11.240567 11.164892 4.653918 12.608474 12.543410 48 H 9.804347 8.857198 4.628125 11.028191 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039554 8.844995 0.000000 24 C 7.829466 2.537077 9.800740 0.000000 25 C 2.089262 7.654315 5.589873 7.957169 0.000000 26 C 8.832802 3.023225 11.093424 1.402929 9.031048 27 C 8.047347 3.775617 9.772195 1.402359 7.829070 28 C 9.883734 4.406633 12.200190 2.424391 9.869792 29 C 9.185770 4.956928 11.006859 2.425270 8.778190 30 C 10.048583 5.215271 12.166156 2.801317 9.758599 31 C 11.280646 6.619936 13.437481 4.229631 10.842364 32 H 4.931891 4.210330 4.841156 5.685562 6.023751 33 H 3.201081 3.814183 6.125396 4.662885 3.870505 34 H 2.644240 4.596459 5.107483 6.057202 4.134350 35 H 6.395062 4.866623 5.723289 4.890088 6.515650 36 H 6.130171 5.780576 4.312117 6.390237 6.560755 37 H 6.992282 4.638620 5.929272 5.349256 7.579683 38 H 3.676276 5.656407 5.115817 5.627088 3.138940 39 H 4.673781 7.271878 3.372226 7.419975 4.258825 40 H 5.013289 8.508960 2.162165 9.982550 6.291771 41 H 5.752775 9.428329 2.144642 9.837117 5.505498 42 H 1.081205 6.933271 5.137592 8.217397 3.149046 43 H 7.602577 1.080620 9.816390 2.947119 8.460708 44 H 3.135031 8.473576 6.176473 8.521361 1.081467 45 H 8.944344 2.725137 11.329624 2.165027 9.367733 46 H 7.483492 4.041560 8.876581 2.146432 7.166066 47 H 10.712023 5.065680 13.185180 3.407463 10.756241 48 H 9.546040 5.899337 11.167632 3.408630 8.920480 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388963 33 H 5.702594 5.025417 6.817182 6.259769 7.062594 34 H 7.053642 6.555546 8.283052 7.862032 8.645613 35 H 6.244822 4.653631 7.180605 5.842794 7.012826 36 H 7.699446 6.337529 8.754490 7.578670 8.706207 37 H 6.537384 5.502647 7.626068 6.756076 7.725656 38 H 6.922989 5.327139 7.787118 6.403050 7.564527 39 H 8.795965 7.039738 9.685868 8.116160 9.387698 40 H 11.140778 10.253865 12.380380 11.585384 12.589253 41 H 11.208763 9.502707 12.145384 10.583294 11.865237 42 H 9.154077 8.591995 10.284741 9.786157 10.577739 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592907 8.246378 10.320262 9.076094 10.086515 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382912 3.255847 0.000000 34 H 10.009835 2.600636 1.779359 0.000000 35 H 8.253061 3.058782 4.262315 4.741962 0.000000 36 H 9.983789 2.497216 4.715090 4.522285 1.776201 37 H 9.031912 2.474115 4.856190 4.871233 1.774238 38 H 8.735356 4.031689 2.595584 3.460929 3.485533 39 H 10.537983 4.316354 4.524811 4.583187 3.536930 40 H 13.947812 4.492464 6.144168 4.647941 6.436515 41 H 13.011047 5.802912 6.595920 6.117683 5.550419 42 H 11.855660 4.892662 3.584229 2.543385 6.828131 43 H 6.630503 5.142563 4.653870 5.377229 5.923068 44 H 11.074495 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856662 7.034496 6.728119 46 H 4.595268 5.568567 4.592332 6.086610 3.763736 47 H 2.674670 8.952493 7.678864 9.101177 8.210626 48 H 2.674656 8.044178 6.784469 8.412369 6.042115 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162298 4.703721 2.407472 0.000000 40 H 4.931355 6.133358 6.047614 4.950174 0.000000 41 H 4.514431 6.282043 4.762394 2.499009 4.299208 42 H 6.394136 7.165902 4.506793 5.344422 4.653004 43 H 6.815866 5.598936 6.650999 8.332531 9.348823 44 H 7.244219 8.325857 3.662485 4.640541 7.107504 45 H 8.026945 6.782007 7.417711 9.289828 11.168929 46 H 5.484501 4.851538 4.468750 6.039662 9.508435 47 H 9.750019 8.557623 8.798359 10.735800 13.276511 48 H 7.809876 7.144130 6.524157 8.104379 11.935749 41 42 43 44 45 41 H 0.000000 42 H 6.217619 0.000000 43 H 10.473565 7.597263 0.000000 44 H 5.767381 4.166331 9.282265 0.000000 45 H 11.639427 9.143824 2.246340 10.010995 0.000000 46 H 8.494616 8.087827 4.795980 7.560159 4.296988 47 H 13.190851 11.066399 4.697617 11.212208 2.451832 48 H 10.536106 10.232493 6.345081 9.104503 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971701297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2260 2141. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000490 -0.000002900 -0.000001968 2 9 0.000000299 -0.000002224 -0.000000716 3 9 -0.000000151 0.000001161 -0.000000194 4 8 -0.000000204 0.000001373 0.000000561 5 7 -0.000000038 -0.000000946 0.000002665 6 7 0.000000063 -0.000000166 -0.000001284 7 7 -0.000000322 0.000000172 0.000003633 8 7 -0.000000243 -0.000001002 0.000004877 9 7 -0.000000280 0.000002480 -0.000000030 10 6 -0.000000028 0.000000018 0.000000134 11 6 0.000000115 -0.000000340 -0.000001563 12 6 0.000000046 -0.000001227 0.000001240 13 6 -0.000000067 0.000000305 -0.000000014 14 6 0.000000037 0.000001001 -0.000002637 15 6 0.000000189 -0.000000983 -0.000001530 16 6 0.000000145 -0.000000803 -0.000000415 17 6 -0.000000192 0.000001755 0.000000374 18 6 0.000000215 -0.000001050 -0.000001298 19 6 0.000000092 -0.000000559 -0.000000456 20 6 -0.000000267 0.000002071 0.000000249 21 6 0.000000182 -0.000001996 0.000003519 22 6 0.000000392 -0.000002574 -0.000001693 23 6 -0.000000080 0.000000896 -0.000000105 24 6 0.000000095 -0.000000323 -0.000001078 25 6 -0.000000211 0.000000135 0.000004650 26 6 0.000000237 -0.000001123 -0.000001173 27 6 -0.000000093 0.000001241 -0.000000732 28 6 0.000000109 -0.000000403 -0.000000957 29 6 -0.000000159 0.000001961 -0.000000402 30 6 -0.000000073 0.000001147 -0.000000533 31 6 -0.000000289 0.000001839 -0.000000219 32 1 0.000000274 -0.000001288 -0.000001987 33 1 0.000000060 -0.000001409 0.000001332 34 1 0.000000257 -0.000002365 0.000000783 35 1 -0.000000096 0.000001921 -0.000002257 36 1 -0.000000011 0.000001431 -0.000002692 37 1 0.000000144 0.000000670 -0.000003804 38 1 -0.000000243 0.000001385 0.000001651 39 1 -0.000000359 0.000002658 0.000000602 40 1 0.000000219 -0.000001475 -0.000000758 41 1 -0.000000412 0.000003198 0.000000497 42 1 0.000000151 -0.000002887 0.000003167 43 1 0.000000510 -0.000003466 -0.000001853 44 1 -0.000000467 0.000001059 0.000005606 45 1 0.000000371 -0.000002328 -0.000001459 46 1 -0.000000197 0.000001859 -0.000000615 47 1 0.000000165 -0.000001058 -0.000000992 48 1 -0.000000375 0.000003159 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005606 RMS 0.000001525 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 0.000000025 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 Trust test= 0.00D+00 RLast= 2.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-8.96821901D-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= 4.96231670D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003723 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 -0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 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0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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=-6.932526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701412 2.561184 2 9 0 -3.564263 -1.136289 1.728149 3 9 0 -6.998733 -1.092912 -1.443917 4 8 0 -0.864812 0.296745 -1.249743 5 7 0 -2.135876 2.031925 0.742674 6 7 0 1.551018 -1.019914 0.226955 7 7 0 -1.833849 2.740136 -0.365711 8 7 0 -3.515664 3.729797 0.759756 9 7 0 8.659660 0.910967 -1.678093 10 6 0 -1.554960 -0.206883 -0.135095 11 6 0 -0.884067 -1.560080 0.255039 12 6 0 -1.434246 0.798754 1.032647 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801546 -2.504395 -0.945386 15 6 0 0.479740 -1.381713 0.865171 16 6 0 -3.962326 -0.899064 0.459802 17 6 0 -3.507835 -0.232054 -1.769784 18 6 0 2.650979 -0.965563 1.052777 19 6 0 -5.296981 -1.122460 0.166623 20 6 0 -4.838929 -0.442351 -2.115213 21 6 0 -3.140117 2.632433 1.397431 22 6 0 2.402167 -1.304306 2.359817 23 6 0 -5.712419 -0.884545 -1.134630 24 6 0 3.947833 -0.566671 0.488033 25 6 0 -2.691161 3.746058 -0.312332 26 6 0 5.110758 -0.517885 1.271255 27 6 0 4.033811 -0.223813 -0.869047 28 6 0 6.322870 -0.138916 0.720194 29 6 0 5.241064 0.156674 -1.431930 30 6 0 6.395023 0.201324 -0.638389 31 6 0 7.643418 0.592544 -1.211570 32 1 0 -1.525326 -2.012135 1.017936 33 1 0 -0.377096 1.029829 1.187005 34 1 0 -1.850455 0.392197 1.954311 35 1 0 -0.146620 -2.086726 -1.711488 36 1 0 -1.792536 -2.664963 -1.377581 37 1 0 -0.401302 -3.472342 -0.633005 38 1 0 -1.066616 1.250603 -1.305562 39 1 0 -2.801706 0.105731 -2.519913 40 1 0 -5.984013 -1.469524 0.929103 41 1 0 -5.197470 -0.269598 -3.123639 42 1 0 -3.552790 2.246309 2.319177 43 1 0 3.084784 -1.344088 3.196591 44 1 0 -2.712566 4.514149 -1.073351 45 1 0 5.075951 -0.779005 2.323683 46 1 0 3.135659 -0.260206 -1.475031 47 1 0 7.215943 -0.105058 1.334893 48 1 0 5.296525 0.420083 -2.482843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596243 4.267137 6.292364 0.000000 5 N 5.057341 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332282 8.711796 3.122573 4.813822 7 N 5.913848 4.733419 6.521565 2.773212 1.349556 8 N 7.137537 4.961748 6.344011 4.780266 2.187893 9 N 9.346056 12.853717 15.787833 9.553864 11.120264 10 C 3.849582 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363477 2.390091 3.835012 12 C 3.655261 2.960589 6.377718 2.405321 1.448130 13 C 5.008292 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080699 6.375417 2.818337 5.020775 15 C 1.747011 4.142333 7.832168 3.016273 4.302253 16 C 5.222214 1.350345 3.589080 3.734581 3.465059 17 C 6.249066 3.613359 3.610212 2.745113 3.649702 18 C 2.535368 6.254159 9.968282 4.388144 5.656419 19 C 6.530138 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133873 4.647156 21 C 5.939229 3.806906 6.069627 4.199997 1.340827 22 C 1.710502 6.002127 10.143471 5.124982 5.859985 23 C 7.489814 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635046 11.128193 5.189114 6.620352 25 C 7.055349 5.363132 6.576571 4.013982 2.087973 26 C 4.698443 8.709028 12.423470 6.536550 7.700301 27 C 4.972833 8.081384 11.081645 4.940893 6.763952 28 C 6.072932 9.988299 13.529915 7.465469 8.732894 29 C 6.289789 9.444132 12.303424 6.110199 7.916105 30 C 6.761423 10.323617 13.480231 7.286155 8.833723 31 C 8.185746 11.715072 14.740670 8.513456 10.075985 32 H 2.767334 2.329973 6.071564 3.302964 4.099142 33 H 3.258805 3.891392 7.434639 2.590949 2.072422 34 H 3.393690 2.307500 6.344941 3.353590 2.058698 35 H 4.382836 4.941125 6.928977 2.531787 5.190698 36 H 4.786438 3.888627 5.438772 3.106241 5.164700 37 H 3.829619 4.586558 7.060125 3.847236 5.932807 38 H 5.193120 4.597705 6.379751 0.976568 2.439068 39 H 6.457739 4.491118 4.495504 2.324086 3.846821 40 H 6.933460 2.569963 2.608202 5.837234 5.206060 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844869 3.433863 6.098016 4.874752 2.130485 43 H 2.445342 6.812439 11.102915 6.169402 6.683896 44 H 7.989791 6.364058 7.067367 4.607798 3.129209 45 H 4.428955 8.668080 12.652721 7.015645 7.900086 46 H 4.904740 7.477756 10.168593 4.045333 6.161263 47 H 6.771441 10.836555 14.517392 8.493550 9.611136 48 H 7.113938 9.933192 12.431488 6.284729 8.260907 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965264 2.252688 0.000000 9 N 7.608567 10.732285 12.732927 0.000000 10 C 3.230976 2.969156 4.488047 10.390809 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587268 2.425707 3.605244 10.452159 1.545800 13 C 4.669462 3.409324 4.386219 11.829857 1.533406 14 C 3.018712 5.376502 7.009928 10.085434 2.550052 15 C 1.298405 4.884405 6.488598 8.867675 2.553579 16 C 5.519582 4.296006 4.660026 12.929089 2.574573 17 C 5.495425 3.688844 4.700522 12.221410 2.546873 18 C 1.376536 5.988155 7.756271 6.861725 4.435827 19 C 6.849032 5.215008 5.202816 14.224121 3.864198 20 C 6.830135 4.713755 5.236726 13.573299 3.841973 21 C 6.059406 2.196954 1.323584 12.314911 3.594868 22 C 2.313965 6.459865 7.932409 7.769709 4.804975 23 C 7.391195 5.364033 5.450375 14.493994 4.329291 24 C 2.453225 6.715035 8.616104 5.392294 5.549637 25 C 6.403235 1.322767 1.352569 11.778973 4.116809 26 C 3.743574 7.843592 9.629101 4.830630 6.819556 27 C 2.828296 6.593010 8.676324 4.831227 5.636785 28 C 4.877500 8.717809 10.571908 3.509220 7.924414 29 C 4.213395 7.606938 9.708294 3.509466 6.928196 30 C 5.069972 8.615930 10.612570 2.590977 7.976350 31 C 6.464264 9.754292 11.758128 1.162663 9.295593 32 H 3.327769 4.959208 6.082589 10.933757 2.142263 33 H 2.973343 2.730972 4.162088 9.480817 2.159808 34 H 4.067903 3.300848 3.916562 11.132206 2.193589 35 H 2.788839 5.287387 7.161665 9.302572 2.828824 36 H 4.057102 5.499153 6.959191 11.051062 2.764484 37 H 3.250459 6.381107 7.969306 10.119617 3.498866 38 H 3.788913 1.921113 4.050898 9.739332 1.932030 39 H 5.268640 3.537997 4.939618 11.520415 2.709144 40 H 7.581020 6.051582 5.757983 15.063246 4.726869 41 H 7.571760 5.289482 5.822748 13.982253 4.712028 42 H 6.410497 3.226026 2.152651 12.919181 4.004114 43 H 3.358015 7.318732 8.674583 7.741257 5.824139 44 H 7.105969 2.102384 2.149524 11.944713 4.950608 45 H 4.108462 8.207468 9.828072 5.631446 7.095202 46 H 2.446426 5.910048 8.071834 5.650440 4.878543 47 H 5.844302 9.637734 11.410709 3.492092 8.893817 48 H 4.842047 7.791478 9.956070 3.492745 7.269653 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813419 4.486560 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449975 5.905585 4.275580 2.218705 19 C 4.435440 4.400202 2.450311 4.832726 5.824576 20 C 4.744295 4.800128 2.441084 4.681984 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571904 6.187058 4.756927 2.436326 23 C 5.069566 5.082652 2.795979 5.174591 6.526041 24 C 4.938462 5.579225 7.045049 5.325980 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680385 8.326420 6.619295 4.728364 27 C 5.218689 5.878922 7.078317 5.346734 4.120639 28 C 7.360436 7.819827 9.434182 7.689405 5.975594 29 C 6.581060 7.144660 8.348173 6.620510 5.505771 30 C 7.542275 8.027872 9.448889 7.694528 6.305336 31 C 8.916431 9.353235 10.749410 8.998850 7.715492 32 H 1.094339 2.812402 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185003 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781534 3.745983 39 H 3.761997 3.869226 2.130359 3.645892 4.943599 40 H 5.145096 5.084898 3.426300 5.607373 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919250 6.387167 5.615869 43 H 4.944812 5.449409 7.188716 5.797055 3.496167 44 H 6.481071 4.457969 5.010568 7.275185 6.979246 45 H 6.356979 6.821932 8.582122 6.943252 4.859595 46 H 4.565196 5.319199 6.248901 4.562729 3.713250 47 H 8.300201 8.702528 10.410466 8.673905 6.872184 48 H 7.043917 7.602982 8.609009 6.935620 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814388 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745217 4.286229 6.826503 4.501796 4.967789 22 C 6.654401 7.289133 1.372955 8.007499 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917189 7.797224 1.469654 9.267080 9.165125 25 C 4.877419 4.314684 7.252679 5.542757 5.040442 26 C 9.117269 9.143838 2.509714 10.483642 10.510477 27 C 8.133881 7.595251 2.481094 9.431005 8.962489 28 C 10.316534 10.141569 3.778458 11.674533 11.520302 29 C 9.454926 8.764046 3.760549 10.735080 10.120868 30 C 10.473373 9.976696 4.270777 11.794210 11.348876 31 C 11.819969 11.195625 5.699072 13.126103 12.557729 32 H 2.736678 3.856218 4.305583 3.967573 4.822946 33 H 4.135616 4.487369 3.628890 5.466149 5.742813 34 H 2.891524 4.123771 4.787398 4.167560 5.117467 35 H 4.548038 3.839398 4.089588 5.566267 4.988459 36 H 3.346993 3.002519 5.342230 4.128561 3.842475 37 H 4.527347 4.630581 4.294441 5.488991 5.574075 38 H 4.015310 2.893670 4.928860 5.068998 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676734 4.781622 7.099763 4.361685 5.342926 43 H 7.572966 8.328513 2.219776 8.915369 9.581942 44 H 5.763274 4.862501 7.957089 6.323613 5.493067 45 H 9.229242 9.525598 2.744175 10.600404 10.868393 46 H 7.384654 6.650090 2.668756 8.634114 8.002316 47 H 11.240548 11.164881 4.653919 12.608458 12.543402 48 H 9.804368 8.857229 4.628125 11.028212 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039564 8.844991 0.000000 24 C 7.829451 2.537077 9.800742 0.000000 25 C 2.089262 7.654317 5.589871 7.957164 0.000000 26 C 8.832744 3.023225 11.093416 1.402930 9.030997 27 C 8.047379 3.775618 9.772211 1.402359 7.829117 28 C 9.883681 4.406632 12.200185 2.424391 9.869746 29 C 9.185797 4.956929 11.006876 2.425270 8.778233 30 C 10.048569 5.215271 12.166162 2.801318 9.758596 31 C 11.280632 6.619936 13.437488 4.229631 10.842362 32 H 4.931894 4.210329 4.841152 5.685563 6.023751 33 H 3.201078 3.814182 6.125397 4.662873 3.870505 34 H 2.644239 4.596450 5.107484 6.057189 4.134350 35 H 6.395066 4.866623 5.723296 4.890093 6.515651 36 H 6.130177 5.780577 4.312122 6.390241 6.560753 37 H 6.992285 4.638621 5.929273 5.349264 7.579683 38 H 3.676279 5.656414 5.115815 5.627092 3.138941 39 H 4.673792 7.271882 3.372226 7.419982 4.258828 40 H 5.013295 8.508952 2.162165 9.982547 6.291767 41 H 5.752788 9.428330 2.144642 9.837124 5.505500 42 H 1.081205 6.933256 5.137609 8.217377 3.149046 43 H 7.602571 1.080620 9.816386 2.947119 8.460714 44 H 3.135031 8.473580 6.176468 8.521359 1.081467 45 H 8.944251 2.725136 11.329607 2.165028 9.367647 46 H 7.483566 4.041561 8.876607 2.146432 7.166161 47 H 10.711944 5.065679 13.185169 3.407463 10.756168 48 H 9.546096 5.899338 11.167658 3.408631 8.920558 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137003 8.074142 7.515957 8.388965 33 H 5.702549 5.025443 6.817142 6.259788 7.062583 34 H 7.053602 6.555563 8.283016 7.862044 8.645601 35 H 6.244841 4.653618 7.180622 5.842785 7.012831 36 H 7.699464 6.337519 8.754506 7.578662 8.706212 37 H 6.537417 5.502626 7.626098 6.756059 7.725664 38 H 6.922968 5.327176 7.787101 6.403083 7.564533 39 H 8.795961 7.039762 9.685867 8.116184 9.387709 40 H 11.140764 10.253875 12.380369 11.585394 12.589253 41 H 11.208761 9.502728 12.145385 10.583317 11.865249 42 H 9.154014 8.592019 10.284683 9.786176 10.577719 43 H 2.914463 4.322624 4.250904 5.322127 5.296512 44 H 9.592859 8.246431 10.320219 9.076144 10.086517 45 H 1.084895 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382901 3.255850 0.000000 34 H 10.009823 2.600638 1.779359 0.000000 35 H 8.253066 3.058782 4.262311 4.741961 0.000000 36 H 9.983794 2.497216 4.715088 4.522288 1.776201 37 H 9.031919 2.474114 4.856188 4.871233 1.774238 38 H 8.735363 4.031689 2.595586 3.460930 3.485532 39 H 10.537996 4.316350 4.524813 4.583189 3.536934 40 H 13.947813 4.492462 6.144168 4.647942 6.436522 41 H 13.011061 5.802907 6.595921 6.117685 5.550425 42 H 11.855639 4.892667 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653873 5.377223 5.923067 44 H 11.074497 6.955242 4.764883 5.186565 7.110756 45 H 4.579416 6.841231 5.856590 7.034433 6.728149 46 H 4.595268 5.568565 4.592394 6.086654 3.763701 47 H 2.674669 8.952496 7.678807 9.101127 8.210650 48 H 2.674656 8.044177 6.784508 8.412398 6.042095 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816761 0.000000 39 H 3.162292 4.703718 2.407471 0.000000 40 H 4.931364 6.133361 6.047612 4.950174 0.000000 41 H 4.514429 6.282043 4.762392 2.499009 4.299208 42 H 6.394146 7.165907 4.506797 5.344436 4.653017 43 H 6.815864 5.598934 6.651009 8.332536 9.348814 44 H 7.244215 8.325856 3.662486 4.640543 7.107498 45 H 8.026973 6.782062 7.417672 9.289814 11.168907 46 H 5.484474 4.851486 4.468823 6.039701 9.508456 47 H 9.750042 8.557666 8.798329 10.735792 13.276493 48 H 7.809859 7.144096 6.524210 8.104414 11.935767 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473566 7.597249 0.000000 44 H 5.767379 4.166331 9.282274 0.000000 45 H 11.639416 9.143725 2.246338 10.010909 0.000000 46 H 8.494648 8.087891 4.795982 7.560261 4.296989 47 H 13.190846 11.066316 4.697615 11.212136 2.451831 48 H 10.536139 10.232540 6.345082 9.104591 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970236302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3445 454. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000402 -0.000002852 -0.000001939 2 9 0.000000305 -0.000002247 -0.000000601 3 9 -0.000000063 0.000001176 -0.000000175 4 8 -0.000000211 0.000001280 0.000000561 5 7 0.000000027 -0.000001103 0.000002751 6 7 0.000000091 -0.000000179 -0.000001234 7 7 -0.000000242 0.000000222 0.000003584 8 7 -0.000000012 -0.000001117 0.000004726 9 7 -0.000000440 0.000002413 0.000000046 10 6 0.000000067 0.000000075 0.000000129 11 6 0.000000181 -0.000000404 -0.000001551 12 6 0.000000088 -0.000001190 0.000001144 13 6 -0.000000004 0.000000325 -0.000000057 14 6 0.000000037 0.000000987 -0.000002667 15 6 0.000000242 -0.000000988 -0.000001548 16 6 0.000000009 -0.000000809 -0.000000430 17 6 -0.000000267 0.000001791 0.000000272 18 6 0.000000156 -0.000001060 -0.000001355 19 6 0.000000076 -0.000000551 -0.000000507 20 6 -0.000000299 0.000002043 0.000000307 21 6 0.000000010 -0.000001834 0.000003407 22 6 0.000000466 -0.000002534 -0.000001717 23 6 -0.000000099 0.000000876 -0.000000112 24 6 0.000000154 -0.000000304 -0.000001058 25 6 -0.000000486 0.000000296 0.000004818 26 6 0.000000145 -0.000001140 -0.000001234 27 6 -0.000000210 0.000001219 -0.000000608 28 6 0.000000006 -0.000000512 -0.000000690 29 6 -0.000000426 0.000001967 -0.000000507 30 6 -0.000000224 0.000001064 -0.000000414 31 6 0.000000346 0.000002058 -0.000000529 32 1 0.000000292 -0.000001292 -0.000001967 33 1 0.000000110 -0.000001432 0.000001338 34 1 0.000000223 -0.000002381 0.000000794 35 1 -0.000000097 0.000001934 -0.000002245 36 1 -0.000000021 0.000001432 -0.000002690 37 1 0.000000142 0.000000668 -0.000003803 38 1 -0.000000289 0.000001405 0.000001714 39 1 -0.000000314 0.000002683 0.000000619 40 1 0.000000238 -0.000001477 -0.000000763 41 1 -0.000000406 0.000003196 0.000000511 42 1 0.000000124 -0.000002911 0.000003190 43 1 0.000000561 -0.000003451 -0.000001863 44 1 -0.000000440 0.000001017 0.000005631 45 1 0.000000308 -0.000002388 -0.000001475 46 1 -0.000000165 0.000001905 -0.000000611 47 1 0.000000245 -0.000001078 -0.000001014 48 1 -0.000000334 0.000003202 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000473 RMS 0.000000059 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= -9.55D-12 DEPred=-6.93D-12 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.39D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-5.11952332D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.16997 0.83003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 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D115 3.14042 0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000236 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.460031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701415 2.561191 2 9 0 -3.564265 -1.136274 1.728156 3 9 0 -6.998734 -1.092913 -1.443911 4 8 0 -0.864810 0.296730 -1.249747 5 7 0 -2.135869 2.031928 0.742658 6 7 0 1.551016 -1.019916 0.226962 7 7 0 -1.833839 2.740131 -0.365731 8 7 0 -3.515652 3.729803 0.759728 9 7 0 8.659648 0.910995 -1.678091 10 6 0 -1.554959 -0.206888 -0.135095 11 6 0 -0.884069 -1.560084 0.255048 12 6 0 -1.434241 0.798757 1.032639 13 6 0 -3.029955 -0.450575 -0.476175 14 6 0 -0.801549 -2.504407 -0.945371 15 6 0 0.479739 -1.381716 0.865179 16 6 0 -3.962326 -0.899059 0.459807 17 6 0 -3.507834 -0.232067 -1.769784 18 6 0 2.650978 -0.965567 1.052783 19 6 0 -5.296982 -1.122453 0.166630 20 6 0 -4.838928 -0.442363 -2.115211 21 6 0 -3.140109 2.632441 1.397410 22 6 0 2.402168 -1.304310 2.359823 23 6 0 -5.712419 -0.884547 -1.134626 24 6 0 3.947830 -0.566671 0.488037 25 6 0 -2.691149 3.746055 -0.312360 26 6 0 5.110769 -0.517946 1.271243 27 6 0 4.033793 -0.223748 -0.869027 28 6 0 6.322878 -0.138969 0.720181 29 6 0 5.241043 0.156747 -1.431911 30 6 0 6.395015 0.201338 -0.638386 31 6 0 7.643408 0.592567 -1.211568 32 1 0 -1.525328 -2.012133 1.017948 33 1 0 -0.377091 1.029830 1.186996 34 1 0 -1.850451 0.392207 1.954307 35 1 0 -0.146622 -2.086744 -1.711475 36 1 0 -1.792539 -2.664976 -1.377565 37 1 0 -0.401306 -3.472352 -0.632984 38 1 0 -1.066611 1.250589 -1.305572 39 1 0 -2.801703 0.105710 -2.519915 40 1 0 -5.984015 -1.469509 0.929112 41 1 0 -5.197469 -0.269617 -3.123639 42 1 0 -3.552784 2.246325 2.319158 43 1 0 3.084786 -1.344087 3.196596 44 1 0 -2.712552 4.514141 -1.073384 45 1 0 5.075975 -0.779124 2.323656 46 1 0 3.135630 -0.260096 -1.474999 47 1 0 7.215962 -0.105159 1.334866 48 1 0 5.296491 0.420208 -2.482812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596247 4.267138 6.292363 0.000000 5 N 5.057350 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813815 7 N 5.913856 4.733419 6.521567 2.773212 1.349556 8 N 7.137546 4.961746 6.344010 4.780266 2.187893 9 N 9.346056 12.853710 15.787825 9.553852 11.120238 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390091 3.835012 12 C 3.655269 2.960589 6.377719 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080702 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016274 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254159 9.968281 4.388143 5.656416 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939238 3.806904 6.069626 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124985 5.859990 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635045 11.128190 5.189110 6.620343 25 C 7.055358 5.363131 6.576572 4.013982 2.087973 26 C 4.698444 8.709036 12.423474 6.536561 7.700326 27 C 4.972832 8.081370 11.081633 4.940866 6.763899 28 C 6.072932 9.988304 13.529917 7.465475 8.732909 29 C 6.289788 9.444118 12.303411 6.110173 7.916052 30 C 6.761423 10.323612 13.480225 7.286146 8.833703 31 C 8.185746 11.715066 14.740663 8.513445 10.075962 32 H 2.767333 2.329976 6.071564 3.302964 4.099143 33 H 3.258814 3.891392 7.434639 2.590949 2.072422 34 H 3.393698 2.307500 6.344941 3.353590 2.058698 35 H 4.382833 4.941127 6.928978 2.531785 5.190696 36 H 4.786435 3.888631 5.438774 3.106240 5.164700 37 H 3.829613 4.586562 7.060127 3.847235 5.932807 38 H 5.193125 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844879 3.433860 6.098013 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169405 6.683900 44 H 7.989799 6.364057 7.067368 4.607798 3.129209 45 H 4.428956 8.668098 12.652732 7.015668 7.900142 46 H 4.904738 7.477732 10.168573 4.045283 6.161175 47 H 6.771442 10.836566 14.517398 8.493563 9.611170 48 H 7.113937 9.933171 12.431469 6.284690 8.260827 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608567 10.732255 12.732893 0.000000 10 C 3.230972 2.969156 4.488047 10.390798 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587262 2.425707 3.605244 10.452141 1.545800 13 C 4.669459 3.409325 4.386219 11.829848 1.533406 14 C 3.018715 5.376502 7.009928 10.085439 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519581 4.296006 4.660025 12.929081 2.574573 17 C 5.495422 3.688846 4.700522 12.221399 2.546873 18 C 1.376535 5.988152 7.756268 6.861725 4.435825 19 C 6.849031 5.215009 5.202815 14.224114 3.864199 20 C 6.830133 4.713757 5.236726 13.573289 3.841973 21 C 6.059400 2.196954 1.323584 12.314883 3.594867 22 C 2.313965 6.459869 7.932414 7.769709 4.804977 23 C 7.391193 5.364035 5.450375 14.493986 4.329291 24 C 2.453224 6.715025 8.616094 5.392294 5.549633 25 C 6.403228 1.322767 1.352568 11.778938 4.116809 26 C 3.743573 7.843617 9.629131 4.830630 6.819565 27 C 2.828296 6.592950 8.676262 4.831228 5.636762 28 C 4.877499 8.717825 10.571927 3.509220 7.924419 29 C 4.213394 7.606876 9.708229 3.509466 6.928174 30 C 5.069971 8.615907 10.612545 2.590977 7.976342 31 C 6.464263 9.754265 11.758098 1.162663 9.295583 32 H 3.327769 4.959209 6.082590 10.933756 2.142264 33 H 2.973336 2.730971 4.162088 9.480796 2.159808 34 H 4.067898 3.300848 3.916562 11.132189 2.193589 35 H 2.788841 5.287386 7.161664 9.302577 2.828824 36 H 4.057103 5.499154 6.959191 11.051067 2.764484 37 H 3.250463 6.381107 7.969306 10.119628 3.498866 38 H 3.788908 1.921113 4.050897 9.739312 1.932030 39 H 5.268637 3.537999 4.939618 11.520404 2.709143 40 H 7.581019 6.051582 5.757982 15.063239 4.726869 41 H 7.571758 5.289484 5.822749 13.982243 4.712028 42 H 6.410491 3.226026 2.152651 12.919156 4.004113 43 H 3.358015 7.318735 8.674588 7.741257 5.824141 44 H 7.105962 2.102384 2.149524 11.944674 4.950608 45 H 4.108460 8.207526 9.828141 5.631447 7.095223 46 H 2.446425 5.909946 8.071732 5.650440 4.878503 47 H 5.844300 9.637770 11.410752 3.492092 8.893829 48 H 4.842046 7.791385 9.955971 3.492745 7.269621 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570394 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449972 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111031 5.431393 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579218 7.045046 5.325981 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680404 8.326428 6.619283 4.728364 27 C 5.218688 5.878881 7.078299 5.346752 4.120638 28 C 7.360435 7.819838 9.434186 7.689396 5.975593 29 C 6.581058 7.144620 8.348154 6.620527 5.505770 30 C 7.542273 8.027857 9.448882 7.694532 6.305335 31 C 8.916430 9.353218 10.749401 8.998855 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387167 5.615869 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356977 6.821975 8.582139 6.943229 4.859594 46 H 4.565195 5.319130 6.248870 4.562764 3.713249 47 H 8.300200 8.702553 10.410476 8.673889 6.872183 48 H 7.043916 7.602924 8.608982 6.935646 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286228 6.826501 4.501794 4.967788 22 C 6.654403 7.289135 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797220 1.469654 9.267078 9.165122 25 C 4.877419 4.314686 7.252676 5.542758 5.040444 26 C 9.117276 9.143844 2.509713 10.483648 10.510482 27 C 8.133865 7.595233 2.481094 9.430992 8.962474 28 C 10.316538 10.141572 3.778457 11.674536 11.520304 29 C 9.454910 8.764027 3.760549 10.735066 10.120851 30 C 10.473367 9.976688 4.270777 11.794204 11.348869 31 C 11.819962 11.195616 5.699072 13.126096 12.557720 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628887 5.466149 5.742814 34 H 2.891524 4.123771 4.787396 4.167560 5.117468 35 H 4.548040 3.839397 4.089587 5.566268 4.988459 36 H 3.346996 3.002519 5.342230 4.128564 3.842475 37 H 4.527350 4.630581 4.294441 5.488994 5.574075 38 H 4.015310 2.893671 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781621 7.099762 4.361682 5.342924 43 H 7.572968 8.328515 2.219775 8.915371 9.581943 44 H 5.763275 4.862503 7.957086 6.323614 5.493069 45 H 9.229258 9.525613 2.744174 10.600418 10.868406 46 H 7.384628 6.650060 2.668756 8.634092 8.002291 47 H 11.240558 11.164890 4.653918 12.608467 12.543409 48 H 9.804345 8.857201 4.628125 11.028192 10.178697 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039563 8.844993 0.000000 24 C 7.829442 2.537077 9.800739 0.000000 25 C 2.089262 7.654321 5.589872 7.957154 0.000000 26 C 8.832771 3.023225 11.093421 1.402929 9.031026 27 C 8.047324 3.775617 9.772197 1.402359 7.829052 28 C 9.883698 4.406633 12.200187 2.424391 9.869764 29 C 9.185741 4.956929 11.006861 2.425270 8.778166 30 C 10.048548 5.215271 12.166156 2.801318 9.758570 31 C 11.280607 6.619937 13.437481 4.229631 10.842331 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814186 6.125397 4.662864 3.870505 34 H 2.644239 4.596454 5.107485 6.057183 4.134350 35 H 6.395064 4.866621 5.723297 4.890093 6.515649 36 H 6.130177 5.780575 4.312124 6.390242 6.560754 37 H 6.992285 4.638617 5.929275 5.349267 7.579683 38 H 3.676279 5.656417 5.115815 5.627085 3.138941 39 H 4.673792 7.271882 3.372226 7.419978 4.258830 40 H 5.013293 8.508954 2.162165 9.982546 6.291767 41 H 5.752787 9.428331 2.144642 9.837121 5.505502 42 H 1.081205 6.933262 5.137607 8.217370 3.149046 43 H 7.602576 1.080620 9.816388 2.947119 8.460718 44 H 3.135031 8.473584 6.176470 8.521348 1.081467 45 H 8.944314 2.725137 11.329619 2.165027 9.367713 46 H 7.483476 4.041560 8.876585 2.146432 7.166054 47 H 10.711983 5.065680 13.185176 3.407462 10.756211 48 H 9.546011 5.899337 11.167636 3.408631 8.920455 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702571 5.025394 6.817155 6.259743 7.062566 34 H 7.053619 6.555528 8.283027 7.862010 8.645588 35 H 6.244829 4.653637 7.180613 5.842802 7.012835 36 H 7.699453 6.337534 8.754498 7.578677 8.706215 37 H 6.537397 5.502658 7.626083 6.756090 7.725672 38 H 6.922984 5.327134 7.787111 6.403042 7.564518 39 H 8.795967 7.039742 9.685869 8.116164 9.387700 40 H 11.140770 10.253863 12.380372 11.585382 12.589248 41 H 11.208765 9.502714 12.145386 10.583301 11.865242 42 H 9.154041 8.591969 10.284700 9.786125 10.577700 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592889 8.246363 10.320237 9.076072 10.086489 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382882 3.255851 0.000000 34 H 10.009808 2.600639 1.779359 0.000000 35 H 8.253070 3.058782 4.262309 4.741960 0.000000 36 H 9.983798 2.497216 4.715088 4.522289 1.776201 37 H 9.031929 2.474114 4.856188 4.871233 1.774238 38 H 8.735345 4.031689 2.595586 3.460930 3.485531 39 H 10.537985 4.316349 4.524812 4.583189 3.536931 40 H 13.947807 4.492463 6.144168 4.647942 6.436524 41 H 13.011052 5.802906 6.595921 6.117685 5.550424 42 H 11.855617 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653877 5.377226 5.923065 44 H 11.074463 6.955244 4.764883 5.186566 7.110754 45 H 4.579416 6.841227 5.856641 7.034473 6.728126 46 H 4.595268 5.568567 4.592313 6.086595 3.763740 47 H 2.674670 8.952494 7.678836 9.101150 8.210635 48 H 2.674656 8.044179 6.784443 8.412348 6.042123 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162290 4.703716 2.407472 0.000000 40 H 4.931367 6.133365 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344435 4.653014 43 H 6.815863 5.598931 6.651012 8.332536 9.348816 44 H 7.244216 8.325856 3.662486 4.640545 7.107498 45 H 8.026952 6.782021 7.417708 9.289829 11.168920 46 H 5.484504 4.851546 4.468747 6.039667 9.508436 47 H 9.750027 8.557640 8.798351 10.735801 13.276502 48 H 7.809883 7.144143 6.524147 8.104383 11.935748 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473567 7.597256 0.000000 44 H 5.767382 4.166331 9.282278 0.000000 45 H 11.639427 9.143787 2.246340 10.010978 0.000000 46 H 8.494624 8.087809 4.795980 7.560149 4.296988 47 H 13.190852 11.066355 4.697617 11.212180 2.451832 48 H 10.536115 10.232463 6.345081 9.104479 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974333739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1309 233. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1450 403. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000454 -0.000002901 -0.000001894 2 9 0.000000312 -0.000002227 -0.000000745 3 9 -0.000000138 0.000001159 -0.000000195 4 8 -0.000000184 0.000001359 0.000000567 5 7 -0.000000132 -0.000000919 0.000002695 6 7 0.000000145 -0.000000165 -0.000001299 7 7 -0.000000208 0.000000345 0.000003410 8 7 -0.000000218 -0.000001181 0.000004955 9 7 -0.000000272 0.000002470 -0.000000039 10 6 -0.000000041 0.000000076 0.000000029 11 6 0.000000144 -0.000000415 -0.000001560 12 6 0.000000090 -0.000001341 0.000001217 13 6 -0.000000042 0.000000310 0.000000029 14 6 0.000000031 0.000001010 -0.000002651 15 6 0.000000188 -0.000000985 -0.000001504 16 6 0.000000167 -0.000000801 -0.000000342 17 6 -0.000000235 0.000001768 0.000000306 18 6 0.000000209 -0.000001050 -0.000001380 19 6 0.000000101 -0.000000574 -0.000000423 20 6 -0.000000222 0.000002088 0.000000237 21 6 -0.000000034 -0.000001832 0.000003622 22 6 0.000000382 -0.000002541 -0.000001712 23 6 -0.000000129 0.000000889 -0.000000141 24 6 0.000000089 -0.000000303 -0.000001097 25 6 -0.000000148 0.000000075 0.000004659 26 6 0.000000188 -0.000001137 -0.000001136 27 6 -0.000000083 0.000001236 -0.000000688 28 6 0.000000132 -0.000000406 -0.000000907 29 6 -0.000000210 0.000001950 -0.000000432 30 6 -0.000000132 0.000001133 -0.000000570 31 6 -0.000000242 0.000001859 -0.000000226 32 1 0.000000261 -0.000001274 -0.000001976 33 1 0.000000109 -0.000001401 0.000001334 34 1 0.000000231 -0.000002379 0.000000812 35 1 -0.000000102 0.000001917 -0.000002248 36 1 -0.000000007 0.000001434 -0.000002684 37 1 0.000000137 0.000000679 -0.000003794 38 1 -0.000000273 0.000001386 0.000001706 39 1 -0.000000363 0.000002673 0.000000613 40 1 0.000000211 -0.000001483 -0.000000755 41 1 -0.000000413 0.000003197 0.000000505 42 1 0.000000178 -0.000002890 0.000003111 43 1 0.000000519 -0.000003468 -0.000001840 44 1 -0.000000455 0.000001028 0.000005632 45 1 0.000000356 -0.000002321 -0.000001483 46 1 -0.000000177 0.000001862 -0.000000621 47 1 0.000000193 -0.000001056 -0.000000977 48 1 -0.000000369 0.000003147 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000025 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= -3.64D-12 DEPred=-3.46D-11 R= 1.05D-01 Trust test= 1.05D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.18553844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.68892 0.31108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 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1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 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0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D5 -2.81055 0.00000 -0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 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0.00000 -0.00000 -0.00000 0.00515 D25 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 -0.00000 -0.00000 -0.00000 -0.92399 D31 1.24452 -0.00000 -0.00000 -0.00000 -0.00000 1.24452 D32 -2.99043 -0.00000 -0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 -0.00000 -0.00000 -0.00000 -2.99451 D34 -0.82601 -0.00000 -0.00000 -0.00000 -0.00000 -0.82601 D35 1.22223 -0.00000 -0.00000 -0.00000 -0.00000 1.22223 D36 1.17263 0.00000 -0.00000 -0.00000 -0.00000 1.17262 D37 -2.94206 0.00000 -0.00000 -0.00000 -0.00000 -2.94206 D38 -0.89382 -0.00000 -0.00000 -0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 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1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91791 -0.00000 -0.00000 -0.00001 -0.00001 1.91789 D64 -1.25099 -0.00000 -0.00000 -0.00001 -0.00001 -1.25100 D65 -2.18512 -0.00000 -0.00000 -0.00001 -0.00001 -2.18514 D66 0.92917 -0.00000 -0.00000 -0.00001 -0.00001 0.92915 D67 -0.12000 -0.00000 -0.00000 -0.00001 -0.00001 -0.12001 D68 2.99429 -0.00000 -0.00000 -0.00001 -0.00001 2.99428 D69 -0.00178 -0.00000 -0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 -0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 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-0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.913975D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701390 2.561195 2 9 0 -3.564267 -1.136289 1.728149 3 9 0 -6.998728 -1.092922 -1.443927 4 8 0 -0.864810 0.296746 -1.249737 5 7 0 -2.135883 2.031928 0.742672 6 7 0 1.551020 -1.019912 0.226960 7 7 0 -1.833850 2.740139 -0.365711 8 7 0 -3.515676 3.729795 0.759742 9 7 0 8.659661 0.910954 -1.678104 10 6 0 -1.554960 -0.206881 -0.135090 11 6 0 -0.884066 -1.560076 0.255048 12 6 0 -1.434251 0.798758 1.032650 13 6 0 -3.029955 -0.450573 -0.476176 14 6 0 -0.801543 -2.504395 -0.945373 15 6 0 0.479742 -1.381705 0.865179 16 6 0 -3.962326 -0.899067 0.459800 17 6 0 -3.507831 -0.232057 -1.769785 18 6 0 2.650980 -0.965556 1.052782 19 6 0 -5.296980 -1.122465 0.166618 20 6 0 -4.838923 -0.442358 -2.115217 21 6 0 -3.140131 2.632432 1.397421 22 6 0 2.402169 -1.304288 2.359824 23 6 0 -5.712415 -0.884553 -1.134637 24 6 0 3.947835 -0.566670 0.488034 25 6 0 -2.691166 3.746059 -0.312340 26 6 0 5.110769 -0.517925 1.271244 27 6 0 4.033803 -0.223776 -0.869038 28 6 0 6.322881 -0.138959 0.720180 29 6 0 5.241056 0.156708 -1.431924 30 6 0 6.395024 0.201318 -0.638394 31 6 0 7.643419 0.592535 -1.211579 32 1 0 -1.525323 -2.012129 1.017947 33 1 0 -0.377103 1.029836 1.187011 34 1 0 -1.850464 0.392202 1.954313 35 1 0 -0.146618 -2.086727 -1.711477 36 1 0 -1.792533 -2.664967 -1.377568 37 1 0 -0.401297 -3.472340 -0.632989 38 1 0 -1.066614 1.250604 -1.305557 39 1 0 -2.801699 0.105729 -2.519912 40 1 0 -5.984014 -1.469531 0.929096 41 1 0 -5.197462 -0.269606 -3.123645 42 1 0 -3.552810 2.246308 2.319163 43 1 0 3.084786 -1.344061 3.196598 44 1 0 -2.712567 4.514149 -1.073358 45 1 0 5.075970 -0.779078 2.323663 46 1 0 3.135644 -0.260139 -1.475013 47 1 0 7.215962 -0.105133 1.334869 48 1 0 5.296509 0.420146 -2.482830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596238 4.267137 6.292363 0.000000 5 N 5.057337 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332285 8.711795 3.122572 4.813828 7 N 5.913840 4.733423 6.521570 2.773213 1.349556 8 N 7.137533 4.961749 6.344006 4.780264 2.187893 9 N 9.346056 12.853722 15.787828 9.553863 11.120275 10 C 3.849580 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390092 3.835012 12 C 3.655257 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917918 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968282 4.388141 5.656425 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939227 3.806906 6.069620 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124978 5.859986 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635052 11.128191 5.189112 6.620360 25 C 7.055343 5.363135 6.576573 4.013981 2.087973 26 C 4.698443 8.709040 12.423474 6.536557 7.700332 27 C 4.972832 8.081381 11.081636 4.940879 6.763937 28 C 6.072931 9.988311 13.529917 7.465474 8.732923 29 C 6.289789 9.444131 12.303415 6.110188 7.916094 30 C 6.761423 10.323623 13.480227 7.286153 8.833733 31 C 8.185746 11.715078 14.740665 8.513454 10.075996 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258797 3.891393 7.434639 2.590950 2.072422 34 H 3.393689 2.307500 6.344940 3.353590 2.058699 35 H 4.382838 4.941121 6.928971 2.531788 5.190698 36 H 4.786440 3.888620 5.438768 3.106244 5.164700 37 H 3.829623 4.586555 7.060124 3.847237 5.932807 38 H 5.193112 4.597706 6.379752 0.976568 2.439066 39 H 6.457738 4.491118 4.495504 2.324085 3.846818 40 H 6.933466 2.569963 2.608202 5.837234 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442309 42 H 5.844870 3.433860 6.098004 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169397 6.683894 44 H 7.989784 6.364062 7.067371 4.607798 3.129209 45 H 4.428955 8.668098 12.652730 7.015658 7.900134 46 H 4.904739 7.477746 10.168578 4.045306 6.161225 47 H 6.771441 10.836571 14.517398 8.493560 9.611177 48 H 7.113938 9.933186 12.431474 6.284711 8.260881 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965270 2.252688 0.000000 9 N 7.608567 10.732291 12.732942 0.000000 10 C 3.230977 2.969158 4.488046 10.390810 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587275 2.425707 3.605244 10.452169 1.545800 13 C 4.669462 3.409327 4.386216 11.829856 1.533406 14 C 3.018709 5.376505 7.009926 10.085430 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519583 4.296010 4.660024 12.929090 2.574573 17 C 5.495423 3.688846 4.700515 12.221405 2.546873 18 C 1.376535 5.988156 7.756278 6.861725 4.435828 19 C 6.849033 5.215013 5.202814 14.224121 3.864198 20 C 6.830134 4.713758 5.236720 13.573293 3.841973 21 C 6.059414 2.196954 1.323584 12.314928 3.594865 22 C 2.313965 6.459861 7.932412 7.769708 4.804974 23 C 7.391194 5.364038 5.450370 14.493990 4.329291 24 C 2.453224 6.715039 8.616115 5.392294 5.549638 25 C 6.403238 1.322767 1.352569 11.778981 4.116809 26 C 3.743573 7.843618 9.629139 4.830630 6.819566 27 C 2.828296 6.592988 8.676306 4.831228 5.636776 28 C 4.877500 8.717834 10.571945 3.509220 7.924423 29 C 4.213395 7.606919 9.708280 3.509466 6.928189 30 C 5.069972 8.615935 10.612583 2.590977 7.976352 31 C 6.464264 9.754298 11.758143 1.162663 9.295594 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973352 2.730970 4.162089 9.480830 2.159808 34 H 4.067912 3.300848 3.916562 11.132218 2.193589 35 H 2.788836 5.287389 7.161663 9.302568 2.828824 36 H 4.057099 5.499157 6.959188 11.051058 2.764484 37 H 3.250454 6.381109 7.969304 10.119609 3.498866 38 H 3.788912 1.921113 4.050896 9.739331 1.932030 39 H 5.268637 3.537998 4.939610 11.520408 2.709143 40 H 7.581021 6.051587 5.757982 15.063247 4.726869 41 H 7.571758 5.289485 5.822740 13.982245 4.712028 42 H 6.410506 3.226026 2.152651 12.919202 4.004111 43 H 3.358015 7.318724 8.674583 7.741256 5.824137 44 H 7.105972 2.102384 2.149524 11.944719 4.950608 45 H 4.108460 8.207511 9.828132 5.631447 7.095218 46 H 2.446426 5.909999 8.071788 5.650440 4.878524 47 H 5.844301 9.637772 11.410762 3.492092 8.893830 48 H 4.842047 7.791443 9.956037 3.492745 7.269641 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449981 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431396 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938461 5.579234 7.045050 5.325976 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680410 8.326428 6.619282 4.728363 27 C 5.218688 5.878913 7.078309 5.346740 4.120639 28 C 7.360435 7.819850 9.434188 7.689394 5.975594 29 C 6.581059 7.144654 8.348165 6.620514 5.505771 30 C 7.542274 8.027881 9.448889 7.694524 6.305336 31 C 8.916430 9.353245 10.749409 8.998846 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145095 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919242 6.387162 5.615872 43 H 4.944812 5.449408 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979245 45 H 6.356977 6.821970 8.582135 6.943233 4.859594 46 H 4.565196 5.319171 6.248884 4.562745 3.713250 47 H 8.300200 8.702560 10.410476 8.673889 6.872183 48 H 7.043917 7.602965 8.608996 6.935629 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286221 6.826512 4.501791 4.967781 22 C 6.654404 7.289133 1.372955 8.007503 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797221 1.469653 9.267082 9.165123 25 C 4.877422 4.314684 7.252682 5.542760 5.040442 26 C 9.117279 9.143842 2.509713 10.483649 10.510480 27 C 8.133875 7.595239 2.481094 9.430999 8.962478 28 C 10.316542 10.141572 3.778457 11.674540 11.520303 29 C 9.454920 8.764035 3.760549 10.735074 10.120856 30 C 10.473375 9.976692 4.270777 11.794210 11.348871 31 C 11.819971 11.195620 5.699072 13.126103 12.557723 32 H 2.736680 3.856221 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742813 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548033 3.839394 4.089586 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128555 3.842475 37 H 4.527345 4.630582 4.294436 5.488988 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781612 7.099776 4.361675 5.342914 43 H 7.572970 8.328512 2.219775 8.915374 9.581942 44 H 5.763278 4.862502 7.957090 6.323618 5.493069 45 H 9.229257 9.525607 2.744174 10.600417 10.868401 46 H 7.384640 6.650070 2.668756 8.634101 8.002298 47 H 11.240560 11.164888 4.653918 12.608469 12.543407 48 H 9.804357 8.857212 4.628125 11.028201 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829464 2.537077 9.800741 0.000000 25 C 2.089262 7.654314 5.589873 7.957170 0.000000 26 C 8.832782 3.023225 11.093421 1.402930 9.031029 27 C 8.047366 3.775617 9.772202 1.402359 7.829094 28 C 9.883717 4.406632 12.200188 2.424391 9.869777 29 C 9.185788 4.956929 11.006867 2.425270 8.778214 30 C 10.048584 5.215271 12.166159 2.801318 9.758603 31 C 11.280648 6.619936 13.437485 4.229632 10.842370 32 H 4.931892 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814181 6.125396 4.662884 3.870505 34 H 2.644239 4.596456 5.107483 6.057200 4.134350 35 H 6.395063 4.866624 5.723291 4.890089 6.515650 36 H 6.130173 5.780577 4.312118 6.390237 6.560754 37 H 6.992283 4.638621 5.929272 5.349257 7.579683 38 H 3.676277 5.656408 5.115816 5.627090 3.138940 39 H 4.673784 7.271879 3.372226 7.419978 4.258825 40 H 5.013292 8.508957 2.162165 9.982550 6.291771 41 H 5.752779 9.428329 2.144642 9.837119 5.505499 42 H 1.081205 6.933265 5.137598 8.217393 3.149046 43 H 7.602574 1.080620 9.816389 2.947119 8.460708 44 H 3.135031 8.473575 6.176473 8.521362 1.081467 45 H 8.944308 2.725136 11.329617 2.165027 9.367698 46 H 7.483528 4.041560 8.876592 2.146432 7.166111 47 H 10.711995 5.065679 13.185176 3.407463 10.756214 48 H 9.546070 5.899337 11.167644 3.408631 8.920520 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702579 5.025433 6.817169 6.259783 7.062595 34 H 7.053629 6.555558 8.283041 7.862042 8.645613 35 H 6.244829 4.653624 7.180611 5.842789 7.012827 36 H 7.699452 6.337524 8.754496 7.578665 8.706207 37 H 6.537396 5.502636 7.626078 6.756066 7.725656 38 H 6.922980 5.327157 7.787113 6.403067 7.564532 39 H 8.795963 7.039748 9.685867 8.116170 9.387703 40 H 11.140773 10.253870 12.380376 11.585389 12.589254 41 H 11.208762 9.502716 12.145384 10.583303 11.865242 42 H 9.154055 8.592011 10.284723 9.786172 10.577737 43 H 2.914463 4.322623 4.250903 5.322126 5.296512 44 H 9.592889 8.246405 10.320247 9.076121 10.086521 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382914 3.255848 0.000000 34 H 10.009836 2.600636 1.779359 0.000000 35 H 8.253062 3.058782 4.262314 4.741962 0.000000 36 H 9.983790 2.497216 4.715090 4.522286 1.776201 37 H 9.031912 2.474114 4.856189 4.871233 1.774238 38 H 8.735362 4.031689 2.595585 3.460929 3.485533 39 H 10.537989 4.316353 4.524812 4.583188 3.536932 40 H 13.947814 4.492463 6.144168 4.647941 6.436516 41 H 13.011053 5.802911 6.595920 6.117683 5.550421 42 H 11.855659 4.892663 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653869 5.377227 5.923068 44 H 11.074502 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841227 5.856633 7.034472 6.728130 46 H 4.595268 5.568567 4.592363 6.086633 3.763720 47 H 2.674670 8.952494 7.678844 9.101160 8.210635 48 H 2.674656 8.044178 6.784492 8.412386 6.042105 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162297 4.703721 2.407472 0.000000 40 H 4.931356 6.133358 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394139 7.165904 4.506794 5.344426 4.653009 43 H 6.815866 5.598937 6.651000 8.332532 9.348820 44 H 7.244219 8.325857 3.662486 4.640541 7.107503 45 H 8.026956 6.782028 7.417694 9.289821 11.168921 46 H 5.484489 4.851514 4.468784 6.039678 9.508445 47 H 9.750027 8.557639 8.798348 10.735797 13.276505 48 H 7.809868 7.144113 6.524183 8.104395 11.935758 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473565 7.597258 0.000000 44 H 5.767381 4.166331 9.282265 0.000000 45 H 11.639422 9.143787 2.246338 10.010960 0.000000 46 H 8.494629 8.087859 4.795980 7.560206 4.296988 47 H 13.190849 11.066371 4.697615 11.212181 2.451832 48 H 10.536120 10.232520 6.345081 9.104547 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970248089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000471 -0.000002882 -0.000002005 2 9 0.000000306 -0.000002230 -0.000000669 3 9 -0.000000104 0.000001166 -0.000000183 4 8 -0.000000203 0.000001337 0.000000551 5 7 0.000000057 -0.000001084 0.000002705 6 7 0.000000017 -0.000000179 -0.000001266 7 7 -0.000000262 0.000000172 0.000003568 8 7 -0.000000098 -0.000001048 0.000004746 9 7 -0.000000261 0.000002487 -0.000000038 10 6 0.000000038 -0.000000000 0.000000127 11 6 0.000000152 -0.000000347 -0.000001545 12 6 0.000000054 -0.000001231 0.000001211 13 6 -0.000000012 0.000000330 -0.000000002 14 6 0.000000040 0.000001003 -0.000002636 15 6 0.000000193 -0.000000981 -0.000001535 16 6 0.000000044 -0.000000829 -0.000000388 17 6 -0.000000252 0.000001763 0.000000287 18 6 0.000000206 -0.000001051 -0.000001288 19 6 0.000000080 -0.000000548 -0.000000502 20 6 -0.000000312 0.000002048 0.000000291 21 6 0.000000074 -0.000001820 0.000003450 22 6 0.000000411 -0.000002576 -0.000001683 23 6 -0.000000060 0.000000906 -0.000000114 24 6 0.000000118 -0.000000328 -0.000001048 25 6 -0.000000431 0.000000230 0.000004828 26 6 0.000000293 -0.000001114 -0.000001204 27 6 -0.000000108 0.000001256 -0.000000755 28 6 0.000000091 -0.000000398 -0.000001057 29 6 -0.000000054 0.000001986 -0.000000349 30 6 -0.000000010 0.000001155 -0.000000521 31 6 -0.000000447 0.000001792 -0.000000155 32 1 0.000000267 -0.000001291 -0.000001985 33 1 0.000000076 -0.000001402 0.000001332 34 1 0.000000239 -0.000002375 0.000000806 35 1 -0.000000095 0.000001927 -0.000002257 36 1 -0.000000024 0.000001430 -0.000002696 37 1 0.000000142 0.000000673 -0.000003803 38 1 -0.000000254 0.000001408 0.000001654 39 1 -0.000000333 0.000002661 0.000000601 40 1 0.000000230 -0.000001471 -0.000000760 41 1 -0.000000400 0.000003195 0.000000509 42 1 0.000000143 -0.000002911 0.000003198 43 1 0.000000525 -0.000003463 -0.000001849 44 1 -0.000000447 0.000001017 0.000005622 45 1 0.000000356 -0.000002356 -0.000001453 46 1 -0.000000214 0.000001878 -0.000000614 47 1 0.000000145 -0.000001080 -0.000001007 48 1 -0.000000389 0.000003175 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001525 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 0.000000036 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -5.46D-12 DEPred=-6.91D-12 R= 7.89D-01 Trust test= 7.89D-01 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-2.12012879D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46031 0.53969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 -0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 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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 0.000014 0.000004 NO Predicted change in Energy=-6.603175D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701410 2.561191 2 9 0 -3.564265 -1.136278 1.728154 3 9 0 -6.998733 -1.092914 -1.443914 4 8 0 -0.864810 0.296735 -1.249745 5 7 0 -2.135872 2.031927 0.742662 6 7 0 1.551017 -1.019916 0.226961 7 7 0 -1.833842 2.740133 -0.365726 8 7 0 -3.515658 3.729801 0.759733 9 7 0 8.659651 0.910985 -1.678093 10 6 0 -1.554959 -0.206887 -0.135095 11 6 0 -0.884068 -1.560082 0.255047 12 6 0 -1.434243 0.798756 1.032641 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801548 -2.504404 -0.945373 15 6 0 0.479740 -1.381714 0.865178 16 6 0 -3.962326 -0.899061 0.459806 17 6 0 -3.507834 -0.232064 -1.769785 18 6 0 2.650978 -0.965564 1.052782 19 6 0 -5.296981 -1.122455 0.166627 20 6 0 -4.838927 -0.442361 -2.115212 21 6 0 -3.140114 2.632439 1.397414 22 6 0 2.402168 -1.304306 2.359822 23 6 0 -5.712418 -0.884548 -1.134628 24 6 0 3.947831 -0.566671 0.488036 25 6 0 -2.691153 3.746056 -0.312354 26 6 0 5.110768 -0.517936 1.271244 27 6 0 4.033796 -0.223759 -0.869031 28 6 0 6.322878 -0.138962 0.720182 29 6 0 5.241047 0.156733 -1.431915 30 6 0 6.395017 0.201333 -0.638387 31 6 0 7.643410 0.592559 -1.211570 32 1 0 -1.525327 -2.012133 1.017946 33 1 0 -0.377094 1.029831 1.186999 34 1 0 -1.850454 0.392205 1.954308 35 1 0 -0.146621 -2.086739 -1.711477 36 1 0 -1.792537 -2.664973 -1.377568 37 1 0 -0.401304 -3.472349 -0.632987 38 1 0 -1.066612 1.250593 -1.305568 39 1 0 -2.801703 0.105716 -2.519915 40 1 0 -5.984015 -1.469514 0.929109 41 1 0 -5.197468 -0.269613 -3.123640 42 1 0 -3.552789 2.246320 2.319160 43 1 0 3.084786 -1.344083 3.196596 44 1 0 -2.712556 4.514143 -1.073376 45 1 0 5.075971 -0.779104 2.323660 46 1 0 3.135635 -0.260115 -1.475005 47 1 0 7.215960 -0.105144 1.334870 48 1 0 5.296498 0.420185 -2.482818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057347 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332282 8.711795 3.122571 4.813818 7 N 5.913852 4.733419 6.521567 2.773213 1.349556 8 N 7.137543 4.961746 6.344009 4.780266 2.187893 9 N 9.346055 12.853712 15.787826 9.553855 11.120247 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655266 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388143 5.656418 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939235 3.806904 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124984 5.859989 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635046 11.128191 5.189111 6.620347 25 C 7.055354 5.363132 6.576573 4.013982 2.087973 26 C 4.698443 8.709035 12.423473 6.536559 7.700324 27 C 4.972832 8.081373 11.081635 4.940871 6.763910 28 C 6.072932 9.988305 13.529917 7.465474 8.732910 29 C 6.289788 9.444122 12.303413 6.110179 7.916064 30 C 6.761423 10.323614 13.480226 7.286148 8.833710 31 C 8.185746 11.715069 14.740664 8.513448 10.075970 32 H 2.767333 2.329975 6.071564 3.302964 4.099142 33 H 3.258810 3.891392 7.434639 2.590949 2.072422 34 H 3.393696 2.307500 6.344941 3.353590 2.058698 35 H 4.382834 4.941126 6.928977 2.531786 5.190697 36 H 4.786437 3.888629 5.438772 3.106240 5.164700 37 H 3.829615 4.586560 7.060126 3.847236 5.932807 38 H 5.193122 4.597705 6.379751 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844876 3.433860 6.098011 4.874751 2.130485 43 H 2.445343 6.812442 11.102917 6.169403 6.683899 44 H 7.989796 6.364058 7.067369 4.607798 3.129209 45 H 4.428955 8.668095 12.652730 7.015664 7.900135 46 H 4.904738 7.477737 10.168576 4.045292 6.161192 47 H 6.771441 10.836566 14.517397 8.493562 9.611168 48 H 7.113937 9.933175 12.431472 6.284698 8.260845 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965260 2.252688 0.000000 9 N 7.608567 10.732264 12.732905 0.000000 10 C 3.230973 2.969157 4.488047 10.390801 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587265 2.425707 3.605244 10.452147 1.545800 13 C 4.669460 3.409325 4.386219 11.829850 1.533406 14 C 3.018714 5.376503 7.009928 10.085437 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553579 16 C 5.519581 4.296007 4.660025 12.929083 2.574573 17 C 5.495423 3.688846 4.700521 12.221402 2.546873 18 C 1.376535 5.988152 7.756270 6.861725 4.435826 19 C 6.849032 5.215009 5.202814 14.224116 3.864199 20 C 6.830134 4.713757 5.236725 13.573291 3.841973 21 C 6.059403 2.196954 1.323584 12.314893 3.594867 22 C 2.313965 6.459867 7.932413 7.769708 4.804976 23 C 7.391193 5.364035 5.450374 14.493988 4.329291 24 C 2.453224 6.715028 8.616099 5.392294 5.549634 25 C 6.403230 1.322767 1.352569 11.778949 4.116809 26 C 3.743573 7.843615 9.629129 4.830630 6.819564 27 C 2.828296 6.592962 8.676276 4.831227 5.636767 28 C 4.877499 8.717824 10.571928 3.509220 7.924420 29 C 4.213395 7.606890 9.708245 3.509466 6.928179 30 C 5.069972 8.615914 10.612554 2.590977 7.976344 31 C 6.464263 9.754273 11.758109 1.162663 9.295586 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973339 2.730971 4.162088 9.480804 2.159808 34 H 4.067901 3.300848 3.916562 11.132195 2.193589 35 H 2.788840 5.287387 7.161664 9.302575 2.828824 36 H 4.057102 5.499155 6.959191 11.051065 2.764484 37 H 3.250461 6.381107 7.969306 10.119624 3.498866 38 H 3.788909 1.921113 4.050897 9.739317 1.932030 39 H 5.268637 3.537999 4.939617 11.520406 2.709143 40 H 7.581019 6.051583 5.757982 15.063241 4.726869 41 H 7.571759 5.289484 5.822747 13.982245 4.712028 42 H 6.410494 3.226026 2.152651 12.919166 4.004113 43 H 3.358015 7.318733 8.674586 7.741257 5.824140 44 H 7.105964 2.102384 2.149524 11.944686 4.950608 45 H 4.108460 8.207518 9.828132 5.631447 7.095220 46 H 2.446426 5.909965 8.071752 5.650440 4.878511 47 H 5.844301 9.637767 11.410749 3.492092 8.893828 48 H 4.842047 7.791405 9.955992 3.492745 7.269628 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449974 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571907 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579221 7.045047 5.325981 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680403 8.326427 6.619284 4.728364 27 C 5.218688 5.878891 7.078303 5.346749 4.120638 28 C 7.360435 7.819838 9.434186 7.689397 5.975593 29 C 6.581059 7.144630 8.348158 6.620523 5.505770 30 C 7.542274 8.027862 9.448884 7.694530 6.305335 31 C 8.916430 9.353224 10.749403 8.998853 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615869 43 H 4.944812 5.449411 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821970 8.582136 6.943232 4.859594 46 H 4.565195 5.319144 6.248875 4.562757 3.713250 47 H 8.300200 8.702551 10.410475 8.673891 6.872183 48 H 7.043916 7.602937 8.608987 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286227 6.826503 4.501793 4.967787 22 C 6.654403 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797221 1.469654 9.267079 9.165123 25 C 4.877420 4.314686 7.252678 5.542758 5.040444 26 C 9.117276 9.143843 2.509713 10.483647 10.510482 27 C 8.133868 7.595236 2.481094 9.430994 8.962476 28 C 10.316538 10.141572 3.778457 11.674536 11.520304 29 C 9.454914 8.764031 3.760549 10.735069 10.120854 30 C 10.473369 9.976690 4.270777 11.794206 11.348870 31 C 11.819964 11.195618 5.699072 13.126098 12.557722 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628889 5.466149 5.742813 34 H 2.891524 4.123771 4.787398 4.167559 5.117467 35 H 4.548039 3.839397 4.089587 5.566267 4.988458 36 H 3.346994 3.002519 5.342230 4.128562 3.842475 37 H 4.527349 4.630581 4.294440 5.488992 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781619 7.099764 4.361680 5.342922 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957087 6.323615 5.493069 45 H 9.229256 9.525610 2.744174 10.600416 10.868404 46 H 7.384633 6.650065 2.668756 8.634096 8.002295 47 H 11.240557 11.164889 4.653918 12.608466 12.543408 48 H 9.804349 8.857206 4.628125 11.028196 10.178701 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829447 2.537077 9.800740 0.000000 25 C 2.089262 7.654319 5.589872 7.957157 0.000000 26 C 8.832770 3.023225 11.093421 1.402929 9.031024 27 C 8.047337 3.775618 9.772200 1.402359 7.829066 28 C 9.883699 4.406632 12.200187 2.424391 9.869764 29 C 9.185754 4.956929 11.006864 2.425270 8.778181 30 C 10.048556 5.215271 12.166157 2.801318 9.758578 31 C 11.280616 6.619936 13.437482 4.229631 10.842340 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814185 6.125397 4.662868 3.870505 34 H 2.644239 4.596453 5.107484 6.057186 4.134350 35 H 6.395064 4.866622 5.723296 4.890093 6.515650 36 H 6.130176 5.780575 4.312123 6.390241 6.560754 37 H 6.992285 4.638618 5.929274 5.349265 7.579683 38 H 3.676278 5.656415 5.115815 5.627087 3.138941 39 H 4.673790 7.271882 3.372226 7.419978 4.258829 40 H 5.013292 8.508954 2.162165 9.982546 6.291768 41 H 5.752786 9.428331 2.144642 9.837121 5.505501 42 H 1.081205 6.933262 5.137605 8.217374 3.149046 43 H 7.602575 1.080620 9.816388 2.947119 8.460716 44 H 3.135031 8.473582 6.176471 8.521351 1.081467 45 H 8.944306 2.725136 11.329617 2.165027 9.367703 46 H 7.483494 4.041560 8.876589 2.146432 7.166075 47 H 10.711981 5.065679 13.185176 3.407462 10.756207 48 H 9.546030 5.899337 11.167640 3.408630 8.920477 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388964 33 H 5.702570 5.025406 6.817156 6.259754 7.062572 34 H 7.053619 6.555536 8.283028 7.862019 8.645594 35 H 6.244830 4.653633 7.180614 5.842798 7.012833 36 H 7.699454 6.337531 8.754499 7.578673 8.706213 37 H 6.537399 5.502652 7.626084 6.756083 7.725669 38 H 6.922982 5.327142 7.787110 6.403051 7.564521 39 H 8.795966 7.039745 9.685869 8.116167 9.387702 40 H 11.140770 10.253865 12.380372 11.585384 12.589250 41 H 11.208764 9.502716 12.145386 10.583303 11.865243 42 H 9.154041 8.591981 10.284702 9.786138 10.577708 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592886 8.246377 10.320237 9.076088 10.086497 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382889 3.255850 0.000000 34 H 10.009814 2.600638 1.779359 0.000000 35 H 8.253068 3.058782 4.262310 4.741961 0.000000 36 H 9.983796 2.497216 4.715088 4.522288 1.776201 37 H 9.031925 2.474114 4.856188 4.871233 1.774238 38 H 8.735350 4.031689 2.595585 3.460929 3.485532 39 H 10.537987 4.316350 4.524812 4.583189 3.536932 40 H 13.947809 4.492463 6.144168 4.647941 6.436523 41 H 13.011054 5.802907 6.595921 6.117685 5.550424 42 H 11.855626 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653875 5.377226 5.923066 44 H 11.074473 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856634 7.034469 6.728129 46 H 4.595268 5.568567 4.592329 6.086607 3.763733 47 H 2.674669 8.952494 7.678835 9.101149 8.210636 48 H 2.674656 8.044179 6.784458 8.412359 6.042117 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162292 4.703717 2.407472 0.000000 40 H 4.931365 6.133363 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344433 4.653013 43 H 6.815864 5.598933 6.651009 8.332536 9.348816 44 H 7.244217 8.325856 3.662486 4.640545 7.107499 45 H 8.026955 6.782026 7.417702 9.289826 11.168918 46 H 5.484499 4.851535 4.468761 6.039673 9.508440 47 H 9.750029 8.557643 8.798348 10.735799 13.276501 48 H 7.809878 7.144134 6.524160 8.104389 11.935752 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473566 7.597255 0.000000 44 H 5.767382 4.166331 9.282275 0.000000 45 H 11.639425 9.143781 2.246339 10.010967 0.000000 46 H 8.494628 8.087826 4.795980 7.560170 4.296988 47 H 13.190851 11.066353 4.697616 11.212176 2.451832 48 H 10.536119 10.232480 6.345081 9.104502 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973344700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3008. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3008. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3235 561. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002892 -0.000001915 2 9 0.000000305 -0.000002233 -0.000000706 3 9 -0.000000136 0.000001159 -0.000000195 4 8 -0.000000192 0.000001355 0.000000569 5 7 -0.000000051 -0.000001004 0.000002717 6 7 0.000000117 -0.000000185 -0.000001270 7 7 -0.000000237 0.000000303 0.000003485 8 7 -0.000000172 -0.000001131 0.000004852 9 7 -0.000000282 0.000002467 -0.000000034 10 6 -0.000000034 0.000000037 0.000000084 11 6 0.000000126 -0.000000379 -0.000001549 12 6 0.000000094 -0.000001311 0.000001218 13 6 -0.000000055 0.000000314 0.000000001 14 6 0.000000030 0.000001008 -0.000002639 15 6 0.000000208 -0.000000973 -0.000001538 16 6 0.000000146 -0.000000795 -0.000000414 17 6 -0.000000209 0.000001766 0.000000346 18 6 0.000000198 -0.000001045 -0.000001371 19 6 0.000000100 -0.000000570 -0.000000437 20 6 -0.000000238 0.000002081 0.000000246 21 6 0.000000008 -0.000001842 0.000003558 22 6 0.000000399 -0.000002545 -0.000001708 23 6 -0.000000119 0.000000886 -0.000000119 24 6 0.000000087 -0.000000309 -0.000001103 25 6 -0.000000254 0.000000147 0.000004714 26 6 0.000000195 -0.000001136 -0.000001160 27 6 -0.000000109 0.000001237 -0.000000679 28 6 0.000000118 -0.000000426 -0.000000889 29 6 -0.000000241 0.000001954 -0.000000431 30 6 -0.000000098 0.000001133 -0.000000546 31 6 -0.000000202 0.000001874 -0.000000252 32 1 0.000000273 -0.000001280 -0.000001985 33 1 0.000000086 -0.000001398 0.000001334 34 1 0.000000237 -0.000002369 0.000000802 35 1 -0.000000096 0.000001920 -0.000002255 36 1 -0.000000009 0.000001431 -0.000002689 37 1 0.000000142 0.000000673 -0.000003801 38 1 -0.000000261 0.000001397 0.000001678 39 1 -0.000000362 0.000002671 0.000000613 40 1 0.000000217 -0.000001483 -0.000000758 41 1 -0.000000416 0.000003199 0.000000500 42 1 0.000000162 -0.000002903 0.000003141 43 1 0.000000520 -0.000003462 -0.000001843 44 1 -0.000000451 0.000001025 0.000005631 45 1 0.000000359 -0.000002330 -0.000001470 46 1 -0.000000176 0.000001868 -0.000000612 47 1 0.000000187 -0.000001062 -0.000000986 48 1 -0.000000367 0.000003157 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000046 RMS 0.000000011 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= -9.09D-13 DEPred=-6.60D-12 R= 1.38D-01 Trust test= 1.38D-01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.35985315D-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: 0.75852 0.24148 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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-0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.360983D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701397 2.561195 2 9 0 -3.564267 -1.136285 1.728151 3 9 0 -6.998729 -1.092920 -1.443924 4 8 0 -0.864810 0.296741 -1.249739 5 7 0 -2.135879 2.031928 0.742668 6 7 0 1.551019 -1.019914 0.226961 7 7 0 -1.833847 2.740137 -0.365717 8 7 0 -3.515670 3.729797 0.759737 9 7 0 8.659656 0.910966 -1.678101 10 6 0 -1.554960 -0.206884 -0.135091 11 6 0 -0.884067 -1.560078 0.255049 12 6 0 -1.434249 0.798758 1.032647 13 6 0 -3.029955 -0.450574 -0.476176 14 6 0 -0.801545 -2.504399 -0.945372 15 6 0 0.479741 -1.381708 0.865180 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507831 -0.232060 -1.769785 18 6 0 2.650980 -0.965559 1.052782 19 6 0 -5.296980 -1.122462 0.166621 20 6 0 -4.838923 -0.442360 -2.115216 21 6 0 -3.140125 2.632435 1.397417 22 6 0 2.402169 -1.304294 2.359824 23 6 0 -5.712416 -0.884551 -1.134634 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691161 3.746057 -0.312346 26 6 0 5.110770 -0.517934 1.271243 27 6 0 4.033799 -0.223765 -0.869034 28 6 0 6.322881 -0.138965 0.720179 29 6 0 5.241051 0.156723 -1.431920 30 6 0 6.395021 0.201324 -0.638392 31 6 0 7.643415 0.592545 -1.211576 32 1 0 -1.525325 -2.012130 1.017948 33 1 0 -0.377100 1.029834 1.187007 34 1 0 -1.850460 0.392204 1.954312 35 1 0 -0.146619 -2.086733 -1.711476 36 1 0 -1.792534 -2.664970 -1.377566 37 1 0 -0.401299 -3.472344 -0.632986 38 1 0 -1.066612 1.250599 -1.305561 39 1 0 -2.801700 0.105723 -2.519913 40 1 0 -5.984014 -1.469525 0.929100 41 1 0 -5.197463 -0.269610 -3.123644 42 1 0 -3.552804 2.246313 2.319160 43 1 0 3.084786 -1.344067 3.196598 44 1 0 -2.712562 4.514146 -1.073367 45 1 0 5.075973 -0.779097 2.323660 46 1 0 3.135638 -0.260121 -1.475007 47 1 0 7.215963 -0.105145 1.334866 48 1 0 5.296502 0.420169 -2.482824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596240 4.267137 6.292363 0.000000 5 N 5.057340 3.612346 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711795 3.122571 4.813824 7 N 5.913845 4.733422 6.521569 2.773213 1.349556 8 N 7.137537 4.961748 6.344007 4.780265 2.187893 9 N 9.346055 12.853719 15.787826 9.553859 11.120264 10 C 3.849581 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655261 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080697 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388141 5.656423 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133872 4.647155 21 C 5.939231 3.806905 6.069622 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124979 5.859987 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128191 5.189111 6.620355 25 C 7.055347 5.363134 6.576573 4.013981 2.087973 26 C 4.698443 8.709040 12.423474 6.536559 7.700332 27 C 4.972832 8.081378 11.081634 4.940874 6.763924 28 C 6.072932 9.988310 13.529917 7.465474 8.732920 29 C 6.289789 9.444127 12.303413 6.110182 7.916080 30 C 6.761423 10.323620 13.480226 7.286150 8.833724 31 C 8.185746 11.715075 14.740664 8.513451 10.075986 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258802 3.891393 7.434639 2.590950 2.072422 34 H 3.393692 2.307500 6.344940 3.353590 2.058698 35 H 4.382836 4.941123 6.928972 2.531787 5.190697 36 H 4.786439 3.888623 5.438769 3.106243 5.164700 37 H 3.829620 4.586557 7.060124 3.847236 5.932807 38 H 5.193116 4.597706 6.379752 0.976568 2.439067 39 H 6.457739 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351480 5.192145 2.596894 4.754383 5.442310 42 H 5.844873 3.433860 6.098006 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169399 6.683896 44 H 7.989788 6.364061 7.067371 4.607798 3.129209 45 H 4.428955 8.668100 12.652731 7.015661 7.900140 46 H 4.904739 7.477741 10.168575 4.045297 6.161207 47 H 6.771441 10.836571 14.517398 8.493561 9.611177 48 H 7.113937 9.933181 12.431471 6.284703 8.260863 6 7 8 9 10 6 N 0.000000 7 N 5.093776 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608567 10.732279 12.732927 0.000000 10 C 3.230975 2.969157 4.488046 10.390806 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587272 2.425707 3.605244 10.452161 1.545800 13 C 4.669461 3.409327 4.386217 11.829853 1.533406 14 C 3.018711 5.376504 7.009926 10.085432 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519583 4.296009 4.660025 12.929087 2.574573 17 C 5.495423 3.688846 4.700517 12.221402 2.546873 18 C 1.376535 5.988154 7.756276 6.861725 4.435827 19 C 6.849033 5.215012 5.202814 14.224118 3.864199 20 C 6.830133 4.713758 5.236721 13.573291 3.841973 21 C 6.059410 2.196954 1.323584 12.314914 3.594866 22 C 2.313965 6.459863 7.932413 7.769708 4.804975 23 C 7.391194 5.364037 5.450372 14.493988 4.329291 24 C 2.453224 6.715034 8.616109 5.392294 5.549637 25 C 6.403235 1.322767 1.352569 11.778968 4.116809 26 C 3.743573 7.843619 9.629139 4.830630 6.819566 27 C 2.828296 6.592974 8.676291 4.831227 5.636771 28 C 4.877499 8.717832 10.571942 3.509220 7.924422 29 C 4.213395 7.606904 9.708263 3.509466 6.928184 30 C 5.069972 8.615926 10.612571 2.590977 7.976349 31 C 6.464264 9.754287 11.758129 1.162663 9.295591 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973348 2.730970 4.162088 9.480820 2.159808 34 H 4.067908 3.300848 3.916562 11.132210 2.193589 35 H 2.788838 5.287388 7.161663 9.302570 2.828824 36 H 4.057100 5.499157 6.959189 11.051060 2.764484 37 H 3.250457 6.381108 7.969305 10.119614 3.498866 38 H 3.788911 1.921113 4.050896 9.739324 1.932030 39 H 5.268636 3.537998 4.939612 11.520406 2.709143 40 H 7.581021 6.051586 5.757982 15.063244 4.726869 41 H 7.571758 5.289485 5.822743 13.982243 4.712028 42 H 6.410502 3.226026 2.152651 12.919189 4.004111 43 H 3.358015 7.318727 8.674584 7.741256 5.824138 44 H 7.105968 2.102384 2.149524 11.944704 4.950608 45 H 4.108460 8.207519 9.828138 5.631447 7.095221 46 H 2.446426 5.909979 8.071768 5.650440 4.878516 47 H 5.844301 9.637773 11.410763 3.492092 8.893830 48 H 4.842047 7.791422 9.956014 3.492745 7.269634 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449979 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571907 6.187059 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579230 7.045048 5.325978 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680410 8.326428 6.619281 4.728364 27 C 5.218688 5.878902 7.078305 5.346744 4.120639 28 C 7.360435 7.819848 9.434188 7.689394 5.975594 29 C 6.581059 7.144643 8.348161 6.620518 5.505770 30 C 7.542274 8.027874 9.448886 7.694526 6.305335 31 C 8.916430 9.353237 10.749406 8.998848 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387163 5.615872 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821974 8.582137 6.943231 4.859594 46 H 4.565196 5.319156 6.248878 4.562752 3.713250 47 H 8.300200 8.702560 10.410477 8.673888 6.872183 48 H 7.043916 7.602951 8.608990 6.935635 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286223 6.826510 4.501792 4.967783 22 C 6.654404 7.289133 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797220 1.469654 9.267081 9.165122 25 C 4.877421 4.314684 7.252680 5.542760 5.040443 26 C 9.117279 9.143843 2.509713 10.483650 10.510481 27 C 8.133871 7.595236 2.481094 9.430996 8.962475 28 C 10.316542 10.141572 3.778457 11.674539 11.520303 29 C 9.454917 8.764031 3.760549 10.735071 10.120853 30 C 10.473372 9.976690 4.270776 11.794208 11.348870 31 C 11.819968 11.195618 5.699072 13.126100 12.557721 32 H 2.736680 3.856221 4.305583 3.967575 4.822949 33 H 4.135617 4.487368 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787404 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988455 36 H 3.346990 3.002520 5.342229 4.128557 3.842475 37 H 4.527346 4.630582 4.294437 5.488990 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781614 7.099772 4.361677 5.342917 43 H 7.572970 8.328513 2.219775 8.915373 9.581943 44 H 5.763278 4.862502 7.957089 6.323617 5.493069 45 H 9.229258 9.525609 2.744174 10.600419 10.868403 46 H 7.384635 6.650065 2.668756 8.634097 8.002294 47 H 11.240560 11.164888 4.653918 12.608469 12.543407 48 H 9.804353 8.857207 4.628125 11.028197 10.178700 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829458 2.537077 9.800740 0.000000 25 C 2.089262 7.654316 5.589873 7.957165 0.000000 26 C 8.832781 3.023225 11.093421 1.402930 9.031030 27 C 8.047352 3.775617 9.772200 1.402359 7.829079 28 C 9.883713 4.406632 12.200188 2.424391 9.869775 29 C 9.185772 4.956929 11.006864 2.425270 8.778198 30 C 10.048574 5.215271 12.166158 2.801318 9.758593 31 C 11.280636 6.619936 13.437483 4.229631 10.842357 32 H 4.931892 4.210329 4.841154 5.685562 6.023752 33 H 3.201079 3.814183 6.125397 4.662879 3.870505 34 H 2.644239 4.596456 5.107484 6.057196 4.134350 35 H 6.395063 4.866623 5.723292 4.890090 6.515650 36 H 6.130174 5.780576 4.312120 6.390239 6.560754 37 H 6.992283 4.638620 5.929273 5.349260 7.579683 38 H 3.676277 5.656410 5.115816 5.627088 3.138940 39 H 4.673786 7.271880 3.372226 7.419977 4.258826 40 H 5.013292 8.508957 2.162165 9.982549 6.291770 41 H 5.752781 9.428330 2.144642 9.837119 5.505500 42 H 1.081205 6.933265 5.137600 8.217387 3.149046 43 H 7.602575 1.080620 9.816389 2.947119 8.460711 44 H 3.135031 8.473578 6.176472 8.521358 1.081467 45 H 8.944314 2.725136 11.329618 2.165027 9.367706 46 H 7.483509 4.041560 8.876589 2.146432 7.166089 47 H 10.711995 5.065679 13.185177 3.407462 10.756216 48 H 9.546050 5.899337 11.167640 3.408630 8.920497 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702578 5.025420 6.817167 6.259770 7.062587 34 H 7.053628 6.555548 8.283039 7.862032 8.645606 35 H 6.244828 4.653628 7.180611 5.842793 7.012829 36 H 7.699452 6.337527 8.754496 7.578669 8.706209 37 H 6.537395 5.502643 7.626078 6.756074 7.725661 38 H 6.922982 5.327148 7.787112 6.403058 7.564527 39 H 8.795964 7.039745 9.685868 8.116167 9.387701 40 H 11.140773 10.253867 12.380376 11.585387 12.589252 41 H 11.208763 9.502714 12.145384 10.583301 11.865241 42 H 9.154054 8.591997 10.284719 9.786157 10.577727 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592891 8.246390 10.320246 9.076104 10.086511 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382905 3.255848 0.000000 34 H 10.009828 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262313 4.741961 0.000000 36 H 9.983792 2.497216 4.715089 4.522287 1.776201 37 H 9.031916 2.474114 4.856189 4.871233 1.774238 38 H 8.735356 4.031689 2.595585 3.460929 3.485533 39 H 10.537986 4.316352 4.524812 4.583188 3.536931 40 H 13.947812 4.492464 6.144168 4.647942 6.436518 41 H 13.011051 5.802910 6.595920 6.117684 5.550421 42 H 11.855647 4.892664 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653872 5.377227 5.923067 44 H 11.074490 6.955243 4.764882 5.186565 7.110755 45 H 4.579416 6.841227 5.856639 7.034475 6.728128 46 H 4.595268 5.568567 4.592346 6.086620 3.763727 47 H 2.674669 8.952493 7.678844 9.101160 8.210634 48 H 2.674656 8.044178 6.784476 8.412374 6.042111 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407472 0.000000 40 H 4.931359 6.133360 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344428 4.653010 43 H 6.815865 5.598935 6.651003 8.332533 9.348820 44 H 7.244218 8.325857 3.662486 4.640542 7.107502 45 H 8.026953 6.782024 7.417699 9.289824 11.168922 46 H 5.484494 4.851526 4.468769 6.039673 9.508441 47 H 9.750026 8.557637 8.798350 10.735798 13.276505 48 H 7.809873 7.144123 6.524170 8.104389 11.935754 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473565 7.597258 0.000000 44 H 5.767381 4.166331 9.282269 0.000000 45 H 11.639424 9.143791 2.246339 10.010968 0.000000 46 H 8.494626 8.087842 4.795980 7.560185 4.296988 47 H 13.190849 11.066369 4.697616 11.212183 2.451832 48 H 10.536116 10.232501 6.345081 9.104522 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971637974 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2298 1782. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000445 -0.000002914 -0.000001917 2 9 0.000000294 -0.000002225 -0.000000714 3 9 -0.000000179 0.000001157 -0.000000201 4 8 -0.000000193 0.000001347 0.000000562 5 7 -0.000000135 -0.000000930 0.000002774 6 7 0.000000128 -0.000000160 -0.000001245 7 7 -0.000000256 0.000000330 0.000003407 8 7 -0.000000181 -0.000001150 0.000004948 9 7 -0.000000261 0.000002487 -0.000000042 10 6 -0.000000074 -0.000000013 0.000000109 11 6 0.000000082 -0.000000344 -0.000001571 12 6 0.000000111 -0.000001361 0.000001223 13 6 -0.000000113 0.000000320 -0.000000051 14 6 0.000000032 0.000001010 -0.000002643 15 6 0.000000230 -0.000000975 -0.000001547 16 6 0.000000216 -0.000000766 -0.000000455 17 6 -0.000000132 0.000001749 0.000000450 18 6 0.000000174 -0.000001040 -0.000001399 19 6 0.000000112 -0.000000571 -0.000000387 20 6 -0.000000208 0.000002093 0.000000209 21 6 0.000000022 -0.000001877 0.000003595 22 6 0.000000408 -0.000002565 -0.000001697 23 6 -0.000000133 0.000000886 -0.000000117 24 6 0.000000082 -0.000000308 -0.000001132 25 6 -0.000000182 0.000000103 0.000004641 26 6 0.000000182 -0.000001145 -0.000001158 27 6 -0.000000073 0.000001245 -0.000000700 28 6 0.000000137 -0.000000404 -0.000000957 29 6 -0.000000201 0.000001953 -0.000000365 30 6 -0.000000064 0.000001164 -0.000000605 31 6 -0.000000328 0.000001824 -0.000000189 32 1 0.000000285 -0.000001287 -0.000001984 33 1 0.000000086 -0.000001389 0.000001336 34 1 0.000000245 -0.000002358 0.000000788 35 1 -0.000000100 0.000001917 -0.000002248 36 1 0.000000001 0.000001433 -0.000002685 37 1 0.000000144 0.000000669 -0.000003801 38 1 -0.000000258 0.000001406 0.000001674 39 1 -0.000000376 0.000002654 0.000000605 40 1 0.000000206 -0.000001477 -0.000000756 41 1 -0.000000427 0.000003195 0.000000488 42 1 0.000000181 -0.000002872 0.000003110 43 1 0.000000526 -0.000003468 -0.000001836 44 1 -0.000000461 0.000001032 0.000005626 45 1 0.000000370 -0.000002343 -0.000001455 46 1 -0.000000177 0.000001870 -0.000000598 47 1 0.000000183 -0.000001069 -0.000000980 48 1 -0.000000373 0.000003166 -0.000000114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000025 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 1.73D-11 DEPred=-1.36D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-9.19839130D-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= 4.96231673D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005025 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 -0.00000 0.00000 0.00000 0.00000 3.10536 D9 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00000 0.00000 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1.13880 D48 -3.09561 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00001 0.00001 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00001 0.00001 -2.01066 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98605 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 -0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91790 0.00000 0.00000 0.00003 0.00003 1.91792 D64 -1.25100 0.00000 0.00000 0.00002 0.00002 -1.25097 D65 -2.18513 0.00000 0.00000 0.00003 0.00003 -2.18511 D66 0.92916 0.00000 0.00000 0.00002 0.00002 0.92918 D67 -0.12001 0.00000 0.00000 0.00003 0.00003 -0.11998 D68 2.99428 0.00000 0.00000 0.00002 0.00002 2.99431 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00001 0.00001 3.13858 D87 -3.14017 -0.00000 0.00000 -0.00001 -0.00001 -3.14017 D88 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11890 -0.00000 0.00000 0.00005 0.00005 -3.11885 D90 0.02294 0.00000 0.00000 0.00005 0.00005 0.02299 D91 0.02154 0.00000 0.00000 0.00005 0.00005 0.02159 D92 -3.11980 0.00000 0.00000 0.00005 0.00005 -3.11975 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D104 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13983 D105 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 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=-7.282055D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701442 2.561191 2 9 0 -3.564262 -1.136249 1.728168 3 9 0 -6.998742 -1.092903 -1.443887 4 8 0 -0.864810 0.296706 -1.249762 5 7 0 -2.135849 2.031929 0.742635 6 7 0 1.551011 -1.019922 0.226966 7 7 0 -1.833824 2.740119 -0.365764 8 7 0 -3.515622 3.729813 0.759699 9 7 0 8.659629 0.911053 -1.678072 10 6 0 -1.554956 -0.206899 -0.135102 11 6 0 -0.884073 -1.560094 0.255050 12 6 0 -1.434227 0.798756 1.032623 13 6 0 -3.029956 -0.450580 -0.476173 14 6 0 -0.801556 -2.504425 -0.945362 15 6 0 0.479736 -1.381728 0.865182 16 6 0 -3.962326 -0.899046 0.459818 17 6 0 -3.507838 -0.232085 -1.769783 18 6 0 2.650974 -0.965579 1.052786 19 6 0 -5.296984 -1.122435 0.166648 20 6 0 -4.838934 -0.442377 -2.115203 21 6 0 -3.140081 2.632455 1.397389 22 6 0 2.402167 -1.304335 2.359823 23 6 0 -5.712425 -0.884542 -1.134609 24 6 0 3.947824 -0.566673 0.488043 25 6 0 -2.691127 3.746050 -0.312396 26 6 0 5.110773 -0.518000 1.271236 27 6 0 4.033773 -0.223685 -0.869006 28 6 0 6.322879 -0.139008 0.720177 29 6 0 5.241020 0.156825 -1.431887 30 6 0 6.395002 0.201366 -0.638374 31 6 0 7.643391 0.592611 -1.211552 32 1 0 -1.525334 -2.012136 1.017953 33 1 0 -0.377075 1.029825 1.186971 34 1 0 -1.850435 0.392217 1.954296 35 1 0 -0.146626 -2.086770 -1.711468 36 1 0 -1.792546 -2.664993 -1.377557 37 1 0 -0.401318 -3.472371 -0.632969 38 1 0 -1.066607 1.250565 -1.305595 39 1 0 -2.801707 0.105679 -2.519921 40 1 0 -5.984017 -1.469477 0.929137 41 1 0 -5.197478 -0.269640 -3.123632 42 1 0 -3.552751 2.246351 2.319143 43 1 0 3.084785 -1.344115 3.196596 44 1 0 -2.712531 4.514128 -1.073426 45 1 0 5.075990 -0.779232 2.323636 46 1 0 3.135602 -0.259995 -1.474968 47 1 0 7.215972 -0.105238 1.334852 48 1 0 5.296458 0.420337 -2.482775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596259 4.267138 6.292362 0.000000 5 N 5.057368 3.612338 6.180063 2.931925 0.000000 6 N 2.560017 5.332275 8.711795 3.122568 4.813798 7 N 5.913877 4.733413 6.521563 2.773213 1.349556 8 N 7.137563 4.961740 6.344014 4.780268 2.187893 9 N 9.346055 12.853693 15.787820 9.553837 11.120186 10 C 3.849595 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087578 6.363477 2.390092 3.835012 12 C 3.655285 2.960587 6.377719 2.405321 1.448130 13 C 5.008299 2.369545 4.135253 2.417588 2.906505 14 C 3.917904 4.080713 6.375425 2.818332 5.020775 15 C 1.747011 4.142333 7.832168 3.016278 4.302251 16 C 5.222218 1.350345 3.589080 3.734581 3.465057 17 C 6.249071 3.613359 3.610213 2.745111 3.649706 18 C 2.535367 6.254152 9.968280 4.388146 5.656405 19 C 6.530139 2.332566 2.343219 4.864601 4.502726 20 C 7.395750 4.108254 2.353428 4.133871 4.647159 21 C 5.939253 3.806899 6.069630 4.199998 1.340827 22 C 1.710503 6.002125 10.143471 5.124995 5.859995 23 C 7.489815 3.587959 1.339283 4.990789 4.982142 24 C 3.975889 7.635035 11.128189 5.189108 6.620320 25 C 7.055378 5.363125 6.576571 4.013983 2.087973 26 C 4.698444 8.709033 12.423477 6.536572 7.700331 27 C 4.972831 8.081350 11.081625 4.940840 6.763832 28 C 6.072932 9.988298 13.529919 7.465480 8.732901 29 C 6.289788 9.444097 12.303404 6.110147 7.915981 30 C 6.761423 10.323598 13.480222 7.286135 8.833661 31 C 8.185746 11.715050 14.740659 8.513431 10.075914 32 H 2.767331 2.329981 6.071560 3.302964 4.099145 33 H 3.258837 3.891392 7.434640 2.590949 2.072422 34 H 3.393710 2.307498 6.344943 3.353590 2.058698 35 H 4.382825 4.941136 6.928988 2.531782 5.190695 36 H 4.786429 3.888645 5.438782 3.106233 5.164702 37 H 3.829598 4.586572 7.060132 3.847233 5.932807 38 H 5.193142 4.597703 6.379749 0.976568 2.439068 39 H 6.457745 4.491117 4.495504 2.324083 3.846826 40 H 6.933460 2.569963 2.608202 5.837233 5.206057 41 H 8.351481 5.192145 2.596894 4.754382 5.442316 42 H 5.844891 3.433856 6.098022 4.874754 2.130485 43 H 2.445344 6.812438 11.102915 6.169416 6.683908 44 H 7.989821 6.364051 7.067366 4.607799 3.129210 45 H 4.428956 8.668102 12.652738 7.015691 7.900179 46 H 4.904736 7.477705 10.168561 4.045235 6.161077 47 H 6.771442 10.836564 14.517403 8.493576 9.611179 48 H 7.113936 9.933144 12.431457 6.284650 8.260731 6 7 8 9 10 6 N 0.000000 7 N 5.093756 0.000000 8 N 6.965239 2.252688 0.000000 9 N 7.608566 10.732204 12.732826 0.000000 10 C 3.230965 2.969156 4.488048 10.390781 0.000000 11 C 2.494436 4.447390 5.929827 10.046181 1.559949 12 C 3.587244 2.425707 3.605244 10.452100 1.545800 13 C 4.669456 3.409323 4.386222 11.829835 1.533406 14 C 3.018721 5.376501 7.009930 10.085453 2.550051 15 C 1.298405 4.884406 6.488595 8.867673 2.553579 16 C 5.519576 4.296002 4.660023 12.929067 2.574573 17 C 5.495421 3.688846 4.700529 12.221391 2.546873 18 C 1.376535 5.988146 7.756256 6.861725 4.435823 19 C 6.849029 5.215004 5.202814 14.224103 3.864199 20 C 6.830133 4.713757 5.236734 13.573284 3.841973 21 C 6.059381 2.196954 1.323584 12.314822 3.594868 22 C 2.313965 6.459881 7.932419 7.769708 4.804981 23 C 7.391192 5.364032 5.450378 14.493979 4.329291 24 C 2.453224 6.715007 8.616067 5.392294 5.549625 25 C 6.403213 1.322767 1.352569 11.778877 4.116809 26 C 3.743572 7.843631 9.629137 4.830630 6.819569 27 C 2.828295 6.592881 8.676185 4.831227 5.636736 28 C 4.877498 8.717824 10.571918 3.509220 7.924418 29 C 4.213394 7.606802 9.708144 3.509466 6.928148 30 C 5.069971 8.615867 10.612493 2.590977 7.976328 31 C 6.464262 9.754218 11.758037 1.162663 9.295567 32 H 3.327769 4.959211 6.082592 10.933757 2.142264 33 H 2.973313 2.730973 4.162088 9.480749 2.159807 34 H 4.067879 3.300848 3.916562 11.132148 2.193589 35 H 2.788847 5.287383 7.161665 9.302590 2.828823 36 H 4.057108 5.499151 6.959195 11.051079 2.764483 37 H 3.250475 6.381106 7.969308 10.119654 3.498866 38 H 3.788902 1.921113 4.050899 9.739285 1.932029 39 H 5.268636 3.538003 4.939629 11.520397 2.709142 40 H 7.581016 6.051577 5.757978 15.063228 4.726869 41 H 7.571759 5.289485 5.822759 13.982241 4.712028 42 H 6.410471 3.226026 2.152651 12.919094 4.004115 43 H 3.358015 7.318750 8.674594 7.741256 5.824146 44 H 7.105950 2.102384 2.149524 11.944612 4.950609 45 H 4.108459 8.207573 9.828183 5.631447 7.095239 46 H 2.446425 5.909840 8.071622 5.650440 4.878462 47 H 5.844299 9.637789 11.410763 3.492092 8.893834 48 H 4.842046 7.791280 9.955853 3.492745 7.269585 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870944 2.486006 0.000000 16 C 3.155085 3.098697 1.395176 3.813429 4.486560 17 C 3.570392 3.635378 1.396259 3.628658 4.915838 18 C 3.672381 4.449961 5.905582 4.275583 2.218705 19 C 4.435443 4.400202 2.450311 4.832736 5.824575 20 C 4.744293 4.800130 2.441083 4.681986 6.168737 21 C 4.896119 2.530898 3.609359 6.111033 5.431389 22 C 3.910863 4.571911 6.187061 4.756922 2.436326 23 C 5.069567 5.082653 2.795979 5.174598 6.526041 24 C 4.938461 5.579197 7.045041 5.325988 3.582483 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169017 6.680405 8.326431 6.619277 4.728363 27 C 5.218687 5.878827 7.078281 5.346776 4.120637 28 C 7.360434 7.819829 9.434186 7.689395 5.975593 29 C 6.581058 7.144564 8.348135 6.620550 5.505769 30 C 7.542273 8.027822 9.448872 7.694543 6.305334 31 C 8.916429 9.353180 10.749389 8.998868 7.715491 32 H 1.094339 2.812406 2.633393 2.149607 2.107381 33 H 2.798786 1.093063 3.463441 4.149452 2.579392 34 H 2.762754 1.089947 2.829975 4.230686 3.124539 35 H 2.165274 4.184999 3.537890 1.091003 2.743818 36 H 2.170606 4.234963 2.692081 1.092994 3.440916 37 H 2.162968 4.699321 4.008184 1.093023 2.718731 38 H 3.220052 2.409675 2.727008 3.781530 3.745986 39 H 3.761992 3.869227 2.130358 3.645886 4.943598 40 H 5.145099 5.084898 3.426300 5.607386 6.464665 41 H 5.629052 5.707712 3.426358 5.391034 7.026957 42 H 5.086389 2.870333 3.919253 6.387171 5.615863 43 H 4.944813 5.449417 7.188720 5.797050 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979247 45 H 6.356976 6.822001 8.582151 6.943212 4.859593 46 H 4.565195 5.319051 6.248841 4.562802 3.713248 47 H 8.300199 8.702557 10.410481 8.673882 6.872183 48 H 7.043916 7.602851 8.608955 6.935679 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640164 6.814387 0.000000 19 C 1.384617 2.782721 7.998743 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286235 6.826486 4.501795 4.967796 22 C 6.654401 7.289137 1.372955 8.007499 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917180 7.797219 1.469653 9.267073 9.165122 25 C 4.877415 4.314690 7.252669 5.542754 5.040447 26 C 9.117277 9.143850 2.509713 10.483648 10.510488 27 C 8.133848 7.595219 2.481094 9.430979 8.962464 28 C 10.316535 10.141576 3.778457 11.674534 11.520308 29 C 9.454892 8.764013 3.760549 10.735052 10.120841 30 C 10.473356 9.976683 4.270776 11.794196 11.348866 31 C 11.819949 11.195608 5.699071 13.126086 12.557716 32 H 2.736680 3.856213 4.305582 3.967573 4.822941 33 H 4.135616 4.487370 3.628873 5.466149 5.742814 34 H 2.891524 4.123773 4.787380 4.167560 5.117470 35 H 4.548048 3.839401 4.089589 5.566278 4.988465 36 H 3.347008 3.002517 5.342232 4.128576 3.842476 37 H 4.527357 4.630579 4.294446 5.489001 5.574076 38 H 4.015308 2.893670 4.928860 5.068995 4.213308 39 H 3.351918 1.084164 6.606327 3.866824 2.148129 40 H 2.152414 3.866107 8.650565 1.083440 3.410889 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676733 4.781630 7.099744 4.361686 5.342935 43 H 7.572966 8.328518 2.219775 8.915368 9.581945 44 H 5.763270 4.862506 7.957081 6.323609 5.493071 45 H 9.229266 9.525626 2.744174 10.600424 10.868417 46 H 7.384603 6.650036 2.668755 8.634073 8.002274 47 H 11.240559 11.164898 4.653918 12.608468 12.543417 48 H 9.804321 8.857179 4.628125 11.028173 10.178681 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039567 8.844992 0.000000 24 C 7.829414 2.537078 9.800737 0.000000 25 C 2.089262 7.654331 5.589871 7.957132 0.000000 26 C 8.832773 3.023226 11.093424 1.402929 9.031039 27 C 8.047252 3.775617 9.772187 1.402359 7.828978 28 C 9.883686 4.406633 12.200188 2.424391 9.869762 29 C 9.185662 4.956928 11.006851 2.425270 8.778083 30 C 10.048499 5.215271 12.166151 2.801317 9.758524 31 C 11.280550 6.619936 13.437475 4.229631 10.842275 32 H 4.931897 4.210328 4.841149 5.685563 6.023753 33 H 3.201078 3.814193 6.125397 4.662838 3.870506 34 H 2.644239 4.596451 5.107486 6.057159 4.134350 35 H 6.395065 4.866617 5.723306 4.890099 6.515649 36 H 6.130182 5.780572 4.312132 6.390247 6.560753 37 H 6.992287 4.638611 5.929279 5.349279 7.579683 38 H 3.676280 5.656429 5.115813 5.627078 3.138942 39 H 4.673800 7.271887 3.372226 7.419978 4.258837 40 H 5.013291 8.508949 2.162165 9.982539 6.291761 41 H 5.752797 9.428333 2.144642 9.837122 5.505507 42 H 1.081205 6.933259 5.137615 8.217339 3.149046 43 H 7.602579 1.080620 9.816387 2.947119 8.460731 44 H 3.135031 8.473597 6.176468 8.521329 1.081467 45 H 8.944349 2.725138 11.329627 2.165027 9.367762 46 H 7.483374 4.041558 8.876569 2.146431 7.165943 47 H 10.711989 5.065680 13.185181 3.407462 10.756229 48 H 9.545906 5.899336 11.167621 3.408630 8.920338 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806946 6.137006 8.074140 7.515959 8.388965 33 H 5.702573 5.025327 6.817144 6.259675 7.062525 34 H 7.053615 6.555476 8.283013 7.861957 8.645553 35 H 6.244823 4.653661 7.180611 5.842825 7.012845 36 H 7.699448 6.337554 8.754497 7.578697 8.706224 37 H 6.537389 5.502700 7.626083 6.756131 7.725694 38 H 6.922998 5.327091 7.787116 6.402997 7.564497 39 H 8.795975 7.039729 9.685875 8.116149 9.387696 40 H 11.140768 10.253850 12.380368 11.585368 12.589239 41 H 11.208772 9.502707 12.145392 10.583293 11.865241 42 H 9.154038 8.591899 10.284683 9.786049 10.577649 43 H 2.914465 4.322622 4.250905 5.322125 5.296512 44 H 9.592905 8.246288 10.320238 9.075987 10.086443 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409590 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382837 3.255855 0.000000 34 H 10.009769 2.600643 1.779359 0.000000 35 H 8.253082 3.058782 4.262303 4.741958 0.000000 36 H 9.983809 2.497217 4.715086 4.522292 1.776201 37 H 9.031954 2.474114 4.856185 4.871234 1.774238 38 H 8.735320 4.031689 2.595586 3.460929 3.485527 39 H 10.537979 4.316343 4.524813 4.583191 3.536931 40 H 13.947796 4.492463 6.144167 4.647942 6.436535 41 H 13.011051 5.802901 6.595922 6.117688 5.550430 42 H 11.855559 4.892671 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653886 5.377225 5.923061 44 H 11.074407 6.955244 4.764884 5.186566 7.110754 45 H 4.579416 6.841224 5.856673 7.034491 6.728108 46 H 4.595268 5.568570 4.592216 6.086525 3.763782 47 H 2.674669 8.952492 7.678841 9.101148 8.210626 48 H 2.674656 8.044182 6.784356 8.412280 6.042157 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982933 4.816758 0.000000 39 H 3.162281 4.703711 2.407472 0.000000 40 H 4.931382 6.133375 6.047609 4.950174 0.000000 41 H 4.514427 6.282040 4.762391 2.499010 4.299208 42 H 6.394155 7.165911 4.506798 5.344445 4.653016 43 H 6.815860 5.598925 6.651026 8.332542 9.348811 44 H 7.244214 8.325856 3.662487 4.640552 7.107491 45 H 8.026936 6.781992 7.417742 9.289845 11.168923 46 H 5.484537 4.851611 4.468673 6.039642 9.508419 47 H 9.750021 8.557629 8.798368 10.735812 13.276501 48 H 7.809912 7.144201 6.524080 8.104360 11.935730 41 42 43 44 45 41 H 0.000000 42 H 6.217647 0.000000 43 H 10.473569 7.597253 0.000000 44 H 5.767386 4.166331 9.282293 0.000000 45 H 11.639440 9.143815 2.246342 10.011032 0.000000 46 H 8.494610 8.087714 4.795978 7.560036 4.296988 47 H 13.190862 11.066354 4.697617 11.212204 2.451832 48 H 10.536102 10.232363 6.345080 9.104355 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760302 0.0623270 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3981050274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3312. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 2378 2240. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000556 -0.000002903 -0.000001903 2 9 0.000000386 -0.000002235 -0.000000705 3 9 -0.000000018 0.000001175 -0.000000175 4 8 -0.000000153 0.000001443 0.000000536 5 7 0.000000084 -0.000001152 0.000002530 6 7 0.000000046 -0.000000206 -0.000001372 7 7 -0.000000156 0.000000156 0.000003625 8 7 -0.000000288 -0.000001033 0.000004734 9 7 -0.000000236 0.000002477 -0.000000061 10 6 0.000000028 0.000000190 0.000000037 11 6 0.000000227 -0.000000444 -0.000001503 12 6 0.000000001 -0.000001243 0.000001243 13 6 0.000000141 0.000000281 0.000000259 14 6 0.000000040 0.000001025 -0.000002621 15 6 0.000000103 -0.000000970 -0.000001517 16 6 -0.000000065 -0.000000871 -0.000000330 17 6 -0.000000435 0.000001781 0.000000027 18 6 0.000000314 -0.000001079 -0.000001252 19 6 0.000000071 -0.000000555 -0.000000559 20 6 -0.000000321 0.000002058 0.000000309 21 6 0.000000072 -0.000001708 0.000003480 22 6 0.000000322 -0.000002514 -0.000001727 23 6 -0.000000080 0.000000890 -0.000000094 24 6 0.000000078 -0.000000321 -0.000000997 25 6 -0.000000354 0.000000170 0.000004888 26 6 0.000000320 -0.000001121 -0.000001121 27 6 -0.000000137 0.000001237 -0.000000709 28 6 0.000000134 -0.000000426 -0.000000854 29 6 -0.000000191 0.000001983 -0.000000585 30 6 -0.000000119 0.000001106 -0.000000416 31 6 -0.000000251 0.000001856 -0.000000228 32 1 0.000000208 -0.000001258 -0.000001991 33 1 0.000000071 -0.000001421 0.000001319 34 1 0.000000241 -0.000002382 0.000000829 35 1 -0.000000097 0.000001909 -0.000002269 36 1 -0.000000040 0.000001427 -0.000002701 37 1 0.000000129 0.000000686 -0.000003791 38 1 -0.000000264 0.000001343 0.000001693 39 1 -0.000000347 0.000002694 0.000000596 40 1 0.000000240 -0.000001475 -0.000000768 41 1 -0.000000380 0.000003202 0.000000525 42 1 0.000000150 -0.000002970 0.000003214 43 1 0.000000457 -0.000003475 -0.000001859 44 1 -0.000000435 0.000001011 0.000005621 45 1 0.000000389 -0.000002285 -0.000001541 46 1 -0.000000208 0.000001859 -0.000000663 47 1 0.000000147 -0.000001059 -0.000000998 48 1 -0.000000380 0.000003151 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001526 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 0.000000053 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -1.86D-11 DEPred=-7.28D-12 R= 2.56D+00 Trust test= 2.56D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-4.27931354D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22303 0.77697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 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2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D5 -2.81055 -0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 -0.00000 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D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000034 0.000004 NO Predicted change in Energy=-2.220942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701424 2.561189 2 9 0 -3.564263 -1.136269 1.728158 3 9 0 -6.998737 -1.092909 -1.443904 4 8 0 -0.864811 0.296726 -1.249751 5 7 0 -2.135864 2.031928 0.742654 6 7 0 1.551015 -1.019918 0.226961 7 7 0 -1.833837 2.740129 -0.365737 8 7 0 -3.515645 3.729805 0.759726 9 7 0 8.659645 0.911007 -1.678085 10 6 0 -1.554958 -0.206890 -0.135098 11 6 0 -0.884070 -1.560086 0.255046 12 6 0 -1.434237 0.798756 1.032635 13 6 0 -3.029956 -0.450576 -0.476175 14 6 0 -0.801551 -2.504410 -0.945372 15 6 0 0.479738 -1.381720 0.865177 16 6 0 -3.962326 -0.899056 0.459810 17 6 0 -3.507836 -0.232069 -1.769784 18 6 0 2.650976 -0.965570 1.052782 19 6 0 -5.296982 -1.122448 0.166634 20 6 0 -4.838930 -0.442364 -2.115209 21 6 0 -3.140102 2.632444 1.397409 22 6 0 2.402167 -1.304318 2.359821 23 6 0 -5.712421 -0.884545 -1.134621 24 6 0 3.947829 -0.566672 0.488038 25 6 0 -2.691145 3.746054 -0.312364 26 6 0 5.110767 -0.517947 1.271244 27 6 0 4.033791 -0.223745 -0.869026 28 6 0 6.322876 -0.138967 0.720183 29 6 0 5.241041 0.156754 -1.431908 30 6 0 6.395013 0.201344 -0.638382 31 6 0 7.643405 0.592576 -1.211563 32 1 0 -1.525329 -2.012134 1.017946 33 1 0 -0.377087 1.029828 1.186989 34 1 0 -1.850446 0.392208 1.954304 35 1 0 -0.146623 -2.086748 -1.711477 36 1 0 -1.792540 -2.664978 -1.377567 37 1 0 -0.401310 -3.472356 -0.632984 38 1 0 -1.066611 1.250585 -1.305577 39 1 0 -2.801705 0.105706 -2.519917 40 1 0 -5.984015 -1.469502 0.929119 41 1 0 -5.197473 -0.269620 -3.123636 42 1 0 -3.552775 2.246329 2.319158 43 1 0 3.084785 -1.344097 3.196594 44 1 0 -2.712548 4.514139 -1.073389 45 1 0 5.075973 -0.779128 2.323657 46 1 0 3.135629 -0.260092 -1.474997 47 1 0 7.215960 -0.105157 1.334869 48 1 0 5.296489 0.420217 -2.482808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596250 4.267137 6.292363 0.000000 5 N 5.057354 3.612342 6.180063 2.931924 0.000000 6 N 2.560017 5.332279 8.711795 3.122570 4.813811 7 N 5.913861 4.733417 6.521565 2.773213 1.349556 8 N 7.137550 4.961744 6.344011 4.780266 2.187893 9 N 9.346055 12.853705 15.787825 9.553850 11.120227 10 C 3.849588 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655273 2.960588 6.377719 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080704 6.375420 2.818335 5.020775 15 C 1.747011 4.142333 7.832168 3.016275 4.302252 16 C 5.222216 1.350345 3.589080 3.734581 3.465058 17 C 6.249068 3.613359 3.610213 2.745112 3.649703 18 C 2.535368 6.254156 9.968281 4.388144 5.656413 19 C 6.530139 2.332566 2.343219 4.864602 4.502727 20 C 7.395749 4.108254 2.353428 4.133872 4.647157 21 C 5.939241 3.806902 6.069627 4.199997 1.340827 22 C 1.710502 6.002127 10.143472 5.124988 5.859991 23 C 7.489815 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635041 11.128191 5.189110 6.620337 25 C 7.055363 5.363129 6.576572 4.013982 2.087973 26 C 4.698444 8.709032 12.423474 6.536562 7.700320 27 C 4.972832 8.081367 11.081634 4.940864 6.763890 28 C 6.072932 9.988300 13.529917 7.465475 8.732902 29 C 6.289788 9.444114 12.303413 6.110172 7.916042 30 C 6.761423 10.323608 13.480226 7.286145 8.833694 31 C 8.185746 11.715062 14.740663 8.513443 10.075951 32 H 2.767333 2.329976 6.071562 3.302964 4.099143 33 H 3.258820 3.891392 7.434639 2.590949 2.072422 34 H 3.393700 2.307499 6.344942 3.353590 2.058698 35 H 4.382831 4.941129 6.928981 2.531785 5.190697 36 H 4.786434 3.888635 5.438776 3.106238 5.164701 37 H 3.829609 4.586564 7.060128 3.847235 5.932807 38 H 5.193130 4.597704 6.379750 0.976568 2.439068 39 H 6.457742 4.491117 4.495504 2.324085 3.846823 40 H 6.933461 2.569963 2.608202 5.837233 5.206059 41 H 8.351480 5.192145 2.596894 4.754383 5.442313 42 H 5.844880 3.433859 6.098016 4.874753 2.130485 43 H 2.445343 6.812439 11.102915 6.169408 6.683902 44 H 7.989805 6.364055 7.067367 4.607798 3.129209 45 H 4.428956 8.668094 12.652731 7.015670 7.900139 46 H 4.904738 7.477729 10.168575 4.045281 6.161166 47 H 6.771442 10.836562 14.517398 8.493564 9.611163 48 H 7.113937 9.933167 12.431471 6.284687 8.260817 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965253 2.252688 0.000000 9 N 7.608566 10.732245 12.732879 0.000000 10 C 3.230971 2.969156 4.488047 10.390795 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587257 2.425707 3.605244 10.452132 1.545800 13 C 4.669459 3.409324 4.386220 11.829846 1.533406 14 C 3.018716 5.376502 7.009928 10.085443 2.550052 15 C 1.298405 4.884405 6.488597 8.867674 2.553579 16 C 5.519579 4.296005 4.660024 12.929078 2.574573 17 C 5.495422 3.688846 4.700524 12.221400 2.546873 18 C 1.376535 5.988151 7.756265 6.861725 4.435825 19 C 6.849030 5.215007 5.202814 14.224112 3.864199 20 C 6.830134 4.713757 5.236729 13.573291 3.841973 21 C 6.059395 2.196954 1.323584 12.314870 3.594867 22 C 2.313965 6.459872 7.932414 7.769708 4.804978 23 C 7.391193 5.364034 5.450376 14.493986 4.329291 24 C 2.453224 6.715022 8.616088 5.392294 5.549631 25 C 6.403225 1.322767 1.352569 11.778926 4.116809 26 C 3.743573 7.843614 9.629124 4.830629 6.819564 27 C 2.828296 6.592943 8.676253 4.831227 5.636759 28 C 4.877499 8.717820 10.571918 3.509220 7.924418 29 C 4.213394 7.606868 9.708218 3.509466 6.928171 30 C 5.069971 8.615899 10.612534 2.590977 7.976339 31 C 6.464263 9.754256 11.758086 1.162663 9.295580 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973330 2.730972 4.162088 9.480785 2.159807 34 H 4.067893 3.300848 3.916562 11.132179 2.193589 35 H 2.788842 5.287386 7.161665 9.302580 2.828824 36 H 4.057105 5.499153 6.959192 11.051070 2.764484 37 H 3.250466 6.381107 7.969306 10.119635 3.498866 38 H 3.788908 1.921113 4.050898 9.739308 1.932030 39 H 5.268637 3.538000 4.939621 11.520405 2.709143 40 H 7.581018 6.051580 5.757980 15.063237 4.726869 41 H 7.571759 5.289484 5.822752 13.982246 4.712028 42 H 6.410486 3.226026 2.152651 12.919141 4.004114 43 H 3.358015 7.318739 8.674589 7.741257 5.824142 44 H 7.105960 2.102384 2.149524 11.944663 4.950608 45 H 4.108460 8.207526 9.828136 5.631446 7.095223 46 H 2.446425 5.909938 8.071723 5.650440 4.878501 47 H 5.844300 9.637766 11.410744 3.492092 8.893827 48 H 4.842046 7.791375 9.955958 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813423 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449969 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832730 5.824576 20 C 4.744294 4.800129 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526041 24 C 4.938461 5.579213 7.045045 5.325984 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680399 8.326427 6.619284 4.728364 27 C 5.218688 5.878874 7.078298 5.346756 4.120638 28 C 7.360435 7.819831 9.434184 7.689399 5.975593 29 C 6.581059 7.144612 8.348153 6.620530 5.505770 30 C 7.542274 8.027849 9.448880 7.694535 6.305335 31 C 8.916430 9.353209 10.749399 8.998858 7.715492 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124544 35 H 2.165274 4.185001 3.537886 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781532 3.745984 39 H 3.761995 3.869226 2.130359 3.645890 4.943599 40 H 5.145097 5.084898 3.426300 5.607378 6.464666 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919250 6.387168 5.615867 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356977 6.821971 8.582138 6.943230 4.859594 46 H 4.565195 5.319122 6.248869 4.562767 3.713249 47 H 8.300200 8.702547 10.410475 8.673891 6.872183 48 H 7.043916 7.602915 8.608980 6.935650 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640166 6.814387 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286230 6.826496 4.501794 4.967790 22 C 6.654401 7.289135 1.372955 8.007499 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917185 7.797221 1.469654 9.267077 9.165123 25 C 4.877418 4.314687 7.252675 5.542756 5.040444 26 C 9.117274 9.143845 2.509713 10.483646 10.510483 27 C 8.133864 7.595233 2.481094 9.430991 8.962475 28 C 10.316536 10.141573 3.778457 11.674535 11.520305 29 C 9.454908 8.764028 3.760549 10.735065 10.120853 30 C 10.473365 9.976689 4.270776 11.794203 11.348870 31 C 11.819959 11.195616 5.699072 13.126094 12.557721 32 H 2.736679 3.856216 4.305583 3.967573 4.822944 33 H 4.135616 4.487369 3.628883 5.466149 5.742814 34 H 2.891524 4.123772 4.787390 4.167560 5.117468 35 H 4.548042 3.839399 4.089588 5.566271 4.988462 36 H 3.346999 3.002519 5.342231 4.128567 3.842476 37 H 4.527351 4.630581 4.294443 5.488995 5.574075 38 H 4.015309 2.893670 4.928860 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410889 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676732 4.781623 7.099756 4.361683 5.342928 43 H 7.572967 8.328515 2.219775 8.915369 9.581943 44 H 5.763273 4.862503 7.957085 6.323612 5.493069 45 H 9.229256 9.525613 2.744174 10.600416 10.868406 46 H 7.384627 6.650060 2.668756 8.634092 8.002292 47 H 11.240555 11.164890 4.653918 12.608464 12.543410 48 H 9.804343 8.857202 4.628125 11.028191 10.178699 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039564 8.844992 0.000000 24 C 7.829435 2.537077 9.800739 0.000000 25 C 2.089262 7.654323 5.589871 7.957149 0.000000 26 C 8.832764 3.023225 11.093421 1.402930 9.031022 27 C 8.047315 3.775617 9.772198 1.402359 7.829045 28 C 9.883689 4.406633 12.200187 2.424391 9.869758 29 C 9.185729 4.956929 11.006862 2.425270 8.778156 30 C 10.048537 5.215271 12.166156 2.801317 9.758561 31 C 11.280594 6.619936 13.437481 4.229631 10.842320 32 H 4.931895 4.210328 4.841151 5.685563 6.023752 33 H 3.201078 3.814187 6.125397 4.662857 3.870505 34 H 2.644239 4.596451 5.107485 6.057176 4.134350 35 H 6.395065 4.866620 5.723300 4.890095 6.515650 36 H 6.130178 5.780574 4.312126 6.390243 6.560753 37 H 6.992285 4.638616 5.929276 5.349271 7.579683 38 H 3.676279 5.656421 5.115814 5.627085 3.138941 39 H 4.673794 7.271884 3.372226 7.419979 4.258832 40 H 5.013292 8.508951 2.162165 9.982544 6.291765 41 H 5.752790 9.428332 2.144642 9.837122 5.505503 42 H 1.081205 6.933259 5.137609 8.217361 3.149046 43 H 7.602576 1.080620 9.816387 2.947119 8.460721 44 H 3.135031 8.473587 6.176469 8.521345 1.081467 45 H 8.944308 2.725137 11.329618 2.165027 9.367711 46 H 7.483466 4.041560 8.876586 2.146432 7.166046 47 H 10.711974 5.065680 13.185176 3.407462 10.756205 48 H 9.545999 5.899337 11.167637 3.408630 8.920444 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388965 33 H 5.702565 5.025384 6.817147 6.259732 7.062556 34 H 7.053612 6.555520 8.283019 7.862001 8.645579 35 H 6.244830 4.653640 7.180615 5.842806 7.012838 36 H 7.699454 6.337537 8.754500 7.578680 8.706217 37 H 6.537401 5.502664 7.626088 6.756096 7.725678 38 H 6.922984 5.327131 7.787110 6.403038 7.564515 39 H 8.795969 7.039744 9.685871 8.116165 9.387701 40 H 11.140768 10.253862 12.380370 11.585380 12.589246 41 H 11.208767 9.502716 12.145388 10.583303 11.865244 42 H 9.154032 8.591959 10.284689 9.786113 10.577688 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592886 8.246357 10.320232 9.076063 10.086481 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382871 3.255852 0.000000 34 H 10.009798 2.600640 1.779359 0.000000 35 H 8.253073 3.058782 4.262308 4.741960 0.000000 36 H 9.983801 2.497216 4.715088 4.522290 1.776201 37 H 9.031935 2.474114 4.856187 4.871233 1.774238 38 H 8.735341 4.031689 2.595586 3.460929 3.485531 39 H 10.537986 4.316347 4.524813 4.583190 3.536933 40 H 13.947805 4.492462 6.144167 4.647942 6.436527 41 H 13.011055 5.802904 6.595921 6.117686 5.550427 42 H 11.855603 4.892668 3.584225 2.543385 6.828136 43 H 6.630503 5.142561 4.653879 5.377225 5.923064 44 H 11.074453 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856637 7.034468 6.728126 46 H 4.595268 5.568568 4.592302 6.086587 3.763744 47 H 2.674669 8.952494 7.678829 9.101142 8.210636 48 H 2.674656 8.044179 6.784431 8.412338 6.042127 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982937 4.816760 0.000000 39 H 3.162288 4.703715 2.407472 0.000000 40 H 4.931371 6.133367 6.047611 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394149 7.165908 4.506797 5.344438 4.653015 43 H 6.815863 5.598930 6.651016 8.332538 9.348813 44 H 7.244215 8.325856 3.662486 4.640547 7.107495 45 H 8.026953 6.782023 7.417709 9.289831 11.168917 46 H 5.484507 4.851552 4.468743 6.039669 9.508436 47 H 9.750029 8.557644 8.798351 10.735803 13.276499 48 H 7.809887 7.144151 6.524142 8.104385 11.935747 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473567 7.597253 0.000000 44 H 5.767383 4.166331 9.282282 0.000000 45 H 11.639428 9.143779 2.246340 10.010977 0.000000 46 H 8.494627 8.087799 4.795980 7.560142 4.296988 47 H 13.190854 11.066343 4.697616 11.212175 2.451832 48 H 10.536118 10.232450 6.345081 9.104468 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975726999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1868. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3353 2940. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 85. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 2257 2116. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000457 -0.000002890 -0.000001926 2 9 0.000000307 -0.000002232 -0.000000712 3 9 -0.000000113 0.000001162 -0.000000188 4 8 -0.000000188 0.000001367 0.000000568 5 7 0.000000041 -0.000001068 0.000002649 6 7 0.000000096 -0.000000176 -0.000001260 7 7 -0.000000275 0.000000289 0.000003520 8 7 -0.000000129 -0.000001078 0.000004753 9 7 -0.000000304 0.000002472 -0.000000022 10 6 -0.000000010 0.000000063 0.000000046 11 6 0.000000164 -0.000000394 -0.000001522 12 6 0.000000076 -0.000001268 0.000001205 13 6 -0.000000022 0.000000313 0.000000026 14 6 0.000000028 0.000001000 -0.000002637 15 6 0.000000194 -0.000000982 -0.000001543 16 6 0.000000116 -0.000000818 -0.000000349 17 6 -0.000000267 0.000001768 0.000000273 18 6 0.000000218 -0.000001055 -0.000001348 19 6 0.000000090 -0.000000563 -0.000000455 20 6 -0.000000257 0.000002070 0.000000271 21 6 -0.000000009 -0.000001801 0.000003538 22 6 0.000000407 -0.000002538 -0.000001726 23 6 -0.000000096 0.000000900 -0.000000155 24 6 0.000000093 -0.000000317 -0.000001067 25 6 -0.000000311 0.000000151 0.000004794 26 6 0.000000202 -0.000001144 -0.000001174 27 6 -0.000000116 0.000001245 -0.000000671 28 6 0.000000101 -0.000000444 -0.000000874 29 6 -0.000000240 0.000001973 -0.000000451 30 6 -0.000000132 0.000001118 -0.000000515 31 6 -0.000000136 0.000001887 -0.000000286 32 1 0.000000262 -0.000001277 -0.000001985 33 1 0.000000097 -0.000001407 0.000001334 34 1 0.000000224 -0.000002386 0.000000830 35 1 -0.000000091 0.000001926 -0.000002263 36 1 -0.000000020 0.000001432 -0.000002693 37 1 0.000000140 0.000000676 -0.000003800 38 1 -0.000000269 0.000001381 0.000001688 39 1 -0.000000352 0.000002674 0.000000613 40 1 0.000000217 -0.000001480 -0.000000754 41 1 -0.000000406 0.000003196 0.000000516 42 1 0.000000145 -0.000002929 0.000003192 43 1 0.000000516 -0.000003463 -0.000001849 44 1 -0.000000447 0.000001008 0.000005643 45 1 0.000000358 -0.000002340 -0.000001483 46 1 -0.000000186 0.000001878 -0.000000624 47 1 0.000000193 -0.000001071 -0.000000992 48 1 -0.000000367 0.000003171 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005643 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000016 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= 6.37D-12 DEPred=-2.22D-11 R=-2.87D-01 Trust test=-2.87D-01 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-4.28814849D-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: 0.69279 0.30721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 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D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.485115D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701405 2.561197 2 9 0 -3.564266 -1.136276 1.728155 3 9 0 -6.998731 -1.092918 -1.443917 4 8 0 -0.864808 0.296732 -1.249743 5 7 0 -2.135872 2.031929 0.742658 6 7 0 1.551017 -1.019916 0.226964 7 7 0 -1.833839 2.740133 -0.365730 8 7 0 -3.515658 3.729802 0.759721 9 7 0 8.659647 0.910990 -1.678097 10 6 0 -1.554959 -0.206887 -0.135093 11 6 0 -0.884068 -1.560082 0.255053 12 6 0 -1.434244 0.798758 1.032641 13 6 0 -3.029954 -0.450576 -0.476175 14 6 0 -0.801548 -2.504407 -0.945364 15 6 0 0.479740 -1.381712 0.865183 16 6 0 -3.962326 -0.899061 0.459806 17 6 0 -3.507831 -0.232067 -1.769785 18 6 0 2.650979 -0.965564 1.052785 19 6 0 -5.296981 -1.122456 0.166626 20 6 0 -4.838924 -0.442365 -2.115214 21 6 0 -3.140116 2.632441 1.397405 22 6 0 2.402169 -1.304302 2.359826 23 6 0 -5.712417 -0.884551 -1.134629 24 6 0 3.947831 -0.566671 0.488037 25 6 0 -2.691150 3.746056 -0.312363 26 6 0 5.110774 -0.517963 1.271238 27 6 0 4.033789 -0.223732 -0.869024 28 6 0 6.322883 -0.138988 0.720174 29 6 0 5.241039 0.156761 -1.431909 30 6 0 6.395015 0.201336 -0.638389 31 6 0 7.643407 0.592563 -1.211572 32 1 0 -1.525327 -2.012130 1.017953 33 1 0 -0.377095 1.029833 1.187000 34 1 0 -1.850456 0.392209 1.954308 35 1 0 -0.146622 -2.086745 -1.711470 36 1 0 -1.792538 -2.664978 -1.377558 37 1 0 -0.401305 -3.472352 -0.632975 38 1 0 -1.066609 1.250590 -1.305568 39 1 0 -2.801700 0.105711 -2.519915 40 1 0 -5.984015 -1.469514 0.929108 41 1 0 -5.197464 -0.269619 -3.123642 42 1 0 -3.552795 2.246324 2.319151 43 1 0 3.084787 -1.344075 3.196600 44 1 0 -2.712550 4.514141 -1.073387 45 1 0 5.075984 -0.779154 2.323648 46 1 0 3.135623 -0.260068 -1.474991 47 1 0 7.215970 -0.105190 1.334855 48 1 0 5.296484 0.420234 -2.482807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596244 4.267137 6.292363 0.000000 5 N 5.057348 3.612345 6.180063 2.931923 0.000000 6 N 2.560017 5.332282 8.711794 3.122569 4.813818 7 N 5.913852 4.733421 6.521570 2.773212 1.349556 8 N 7.137546 4.961748 6.344008 4.780264 2.187893 9 N 9.346055 12.853712 15.787821 9.553850 11.120242 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835011 12 C 3.655268 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417589 2.906504 14 C 3.917913 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142335 7.832169 3.016272 4.302253 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249069 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254161 9.968281 4.388141 5.656419 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395751 4.108254 2.353428 4.133872 4.647156 21 C 5.939239 3.806905 6.069623 4.199995 1.340827 22 C 1.710502 6.002132 10.143474 5.124982 5.859991 23 C 7.489818 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635047 11.128189 5.189108 6.620347 25 C 7.055355 5.363134 6.576574 4.013981 2.087973 26 C 4.698444 8.709042 12.423476 6.536563 7.700339 27 C 4.972832 8.081368 11.081628 4.940859 6.763892 28 C 6.072932 9.988309 13.529918 7.465476 8.732921 29 C 6.289788 9.444117 12.303406 6.110167 7.916047 30 C 6.761423 10.323614 13.480222 7.286143 8.833708 31 C 8.185746 11.715068 14.740659 8.513443 10.075966 32 H 2.767334 2.329974 6.071565 3.302965 4.099142 33 H 3.258810 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307500 6.344940 3.353590 2.058699 35 H 4.382834 4.941124 6.928974 2.531787 5.190697 36 H 4.786436 3.888625 5.438770 3.106242 5.164700 37 H 3.829614 4.586558 7.060125 3.847236 5.932807 38 H 5.193122 4.597706 6.379752 0.976568 2.439066 39 H 6.457741 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351482 5.192145 2.596894 4.754383 5.442311 42 H 5.844881 3.433859 6.098007 4.874750 2.130485 43 H 2.445343 6.812445 11.102919 6.169402 6.683900 44 H 7.989796 6.364061 7.067372 4.607797 3.129209 45 H 4.428956 8.668106 12.652736 7.015673 7.900163 46 H 4.904738 7.477727 10.168566 4.045270 6.161159 47 H 6.771442 10.836573 14.517400 8.493567 9.611188 48 H 7.113937 9.933167 12.431461 6.284681 8.260817 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965260 2.252688 0.000000 9 N 7.608566 10.732255 12.732899 0.000000 10 C 3.230973 2.969157 4.488046 10.390798 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587266 2.425707 3.605244 10.452145 1.545800 13 C 4.669459 3.409327 4.386218 11.829846 1.533406 14 C 3.018713 5.376504 7.009927 10.085438 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519581 4.296010 4.660025 12.929080 2.574573 17 C 5.495421 3.688847 4.700518 12.221396 2.546873 18 C 1.376535 5.988151 7.756272 6.861725 4.435826 19 C 6.849031 5.215012 5.202815 14.224112 3.864199 20 C 6.830133 4.713759 5.236723 13.573285 3.841973 21 C 6.059404 2.196954 1.323584 12.314890 3.594866 22 C 2.313965 6.459866 7.932416 7.769709 4.804977 23 C 7.391193 5.364038 5.450373 14.493983 4.329291 24 C 2.453224 6.715026 8.616099 5.392294 5.549633 25 C 6.403229 1.322767 1.352569 11.778940 4.116809 26 C 3.743572 7.843628 9.629148 4.830630 6.819569 27 C 2.828295 6.592940 8.676255 4.831227 5.636758 28 C 4.877499 8.717834 10.571944 3.509220 7.924423 29 C 4.213394 7.606867 9.708224 3.509466 6.928171 30 C 5.069971 8.615907 10.612551 2.590977 7.976342 31 C 6.464263 9.754265 11.758104 1.162663 9.295583 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973340 2.730970 4.162089 9.480802 2.159808 34 H 4.067903 3.300848 3.916562 11.132195 2.193589 35 H 2.788840 5.287387 7.161663 9.302575 2.828824 36 H 4.057102 5.499156 6.959189 11.051065 2.764484 37 H 3.250461 6.381108 7.969305 10.119625 3.498866 38 H 3.788907 1.921113 4.050896 9.739310 1.932030 39 H 5.268636 3.537999 4.939613 11.520399 2.709143 40 H 7.581019 6.051586 5.757983 15.063239 4.726869 41 H 7.571757 5.289486 5.822744 13.982238 4.712028 42 H 6.410496 3.226026 2.152651 12.919166 4.004111 43 H 3.358015 7.318731 8.674588 7.741257 5.824140 44 H 7.105962 2.102384 2.149524 11.944674 4.950608 45 H 4.108459 8.207544 9.828167 5.631447 7.095230 46 H 2.446425 5.909925 8.071713 5.650440 4.878495 47 H 5.844300 9.637785 11.410776 3.492092 8.893834 48 H 4.842046 7.791369 9.955957 3.492745 7.269615 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813418 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449976 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571909 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579223 7.045046 5.325980 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680415 8.326431 6.619278 4.728363 27 C 5.218687 5.878878 7.078295 5.346755 4.120638 28 C 7.360434 7.819848 9.434188 7.689392 5.975593 29 C 6.581058 7.144618 8.348150 6.620528 5.505770 30 C 7.542273 8.027861 9.448881 7.694530 6.305335 31 C 8.916429 9.353222 10.749400 8.998853 7.715491 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615871 43 H 4.944812 5.449412 7.188719 5.797054 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821992 8.582144 6.943221 4.859594 46 H 4.565195 5.319118 6.248862 4.562771 3.713249 47 H 8.300199 8.702567 10.410480 8.673883 6.872183 48 H 7.043916 7.602918 8.608975 6.935650 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286224 6.826506 4.501792 4.967784 22 C 6.654405 7.289134 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797219 1.469654 9.267079 9.165121 25 C 4.877421 4.314685 7.252677 5.542760 5.040444 26 C 9.117280 9.143846 2.509713 10.483651 10.510484 27 C 8.133862 7.595227 2.481094 9.430988 8.962468 28 C 10.316542 10.141573 3.778457 11.674539 11.520304 29 C 9.454907 8.764022 3.760549 10.735063 10.120845 30 C 10.473367 9.976686 4.270776 11.794204 11.348866 31 C 11.819962 11.195612 5.699072 13.126095 12.557717 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628891 5.466149 5.742813 34 H 2.891524 4.123770 4.787401 4.167559 5.117467 35 H 4.548036 3.839396 4.089587 5.566264 4.988457 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630582 4.294439 5.488991 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410889 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781615 7.099768 4.361677 5.342918 43 H 7.572970 8.328514 2.219775 8.915373 9.581944 44 H 5.763278 4.862503 7.957086 6.323618 5.493071 45 H 9.229265 9.525617 2.744174 10.600424 10.868409 46 H 7.384621 6.650051 2.668756 8.634085 8.002282 47 H 11.240563 11.164892 4.653918 12.608471 12.543411 48 H 9.804339 8.857193 4.628125 11.028186 10.178688 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039560 8.844994 0.000000 24 C 7.829449 2.537078 9.800739 0.000000 25 C 2.089262 7.654320 5.589874 7.957156 0.000000 26 C 8.832789 3.023226 11.093423 1.402930 9.031039 27 C 8.047319 3.775617 9.772193 1.402359 7.829042 28 C 9.883715 4.406633 12.200188 2.424391 9.869776 29 C 9.185737 4.956929 11.006856 2.425270 8.778157 30 C 10.048555 5.215271 12.166154 2.801317 9.758572 31 C 11.280614 6.619936 13.437478 4.229631 10.842332 32 H 4.931893 4.210329 4.841153 5.685563 6.023752 33 H 3.201080 3.814186 6.125397 4.662870 3.870505 34 H 2.644240 4.596457 5.107484 6.057189 4.134350 35 H 6.395063 4.866621 5.723294 4.890092 6.515650 36 H 6.130174 5.780575 4.312121 6.390240 6.560754 37 H 6.992284 4.638617 5.929273 5.349265 7.579683 38 H 3.676277 5.656413 5.115816 5.627083 3.138940 39 H 4.673787 7.271882 3.372226 7.419976 4.258828 40 H 5.013292 8.508956 2.162165 9.982547 6.291770 41 H 5.752782 9.428331 2.144642 9.837118 5.505501 42 H 1.081205 6.933268 5.137601 8.217378 3.149046 43 H 7.602579 1.080620 9.816389 2.947119 8.460715 44 H 3.135031 8.473582 6.176473 8.521348 1.081467 45 H 8.944339 2.725137 11.329624 2.165027 9.367734 46 H 7.483460 4.041559 8.876578 2.146432 7.166032 47 H 10.712006 5.065680 13.185179 3.407462 10.756229 48 H 9.546000 5.899337 11.167629 3.408630 8.920438 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702585 5.025391 6.817167 6.259742 7.062572 34 H 7.053632 6.555527 8.283039 7.862010 8.645595 35 H 6.244824 4.653640 7.180609 5.842804 7.012833 36 H 7.699448 6.337537 8.754494 7.578678 8.706213 37 H 6.537389 5.502663 7.626076 6.756093 7.725670 38 H 6.922988 5.327125 7.787114 6.403034 7.564515 39 H 8.795968 7.039736 9.685869 8.116157 9.387696 40 H 11.140774 10.253860 12.380375 11.585379 12.589248 41 H 11.208765 9.502707 12.145385 10.583294 11.865237 42 H 9.154061 8.591967 10.284719 9.786124 10.577709 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592900 8.246351 10.320248 9.076060 10.086489 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382888 3.255848 0.000000 34 H 10.009815 2.600637 1.779359 0.000000 35 H 8.253068 3.058782 4.262312 4.741961 0.000000 36 H 9.983796 2.497216 4.715089 4.522287 1.776201 37 H 9.031926 2.474114 4.856188 4.871233 1.774238 38 H 8.735343 4.031689 2.595585 3.460929 3.485532 39 H 10.537981 4.316351 4.524812 4.583188 3.536932 40 H 13.947807 4.492463 6.144168 4.647941 6.436520 41 H 13.011047 5.802909 6.595921 6.117684 5.550422 42 H 11.855626 4.892665 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653875 5.377230 5.923066 44 H 11.074463 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856660 7.034492 6.728118 46 H 4.595268 5.568568 4.592301 6.086587 3.763748 47 H 2.674669 8.952493 7.678853 9.101166 8.210628 48 H 2.674656 8.044179 6.784437 8.412344 6.042127 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162294 4.703719 2.407472 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506794 5.344429 4.653010 43 H 6.815864 5.598932 6.651007 8.332535 9.348819 44 H 7.244218 8.325856 3.662485 4.640543 7.107503 45 H 8.026945 6.782007 7.417716 9.289832 11.168926 46 H 5.484510 4.851558 4.468730 6.039657 9.508430 47 H 9.750022 8.557629 8.798358 10.735802 13.276507 48 H 7.809887 7.144151 6.524134 8.104374 11.935743 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473567 7.597261 0.000000 44 H 5.767383 4.166331 9.282273 0.000000 45 H 11.639430 9.143815 2.246341 10.010998 0.000000 46 H 8.494615 8.087796 4.795979 7.560125 4.296988 47 H 13.190853 11.066380 4.697617 11.212198 2.451832 48 H 10.536105 10.232455 6.345081 9.104458 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974440145 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2289 1761. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002896 -0.000001957 2 9 0.000000302 -0.000002229 -0.000000703 3 9 -0.000000123 0.000001161 -0.000000186 4 8 -0.000000210 0.000001319 0.000000555 5 7 -0.000000045 -0.000000978 0.000002737 6 7 0.000000100 -0.000000177 -0.000001262 7 7 -0.000000209 0.000000241 0.000003453 8 7 -0.000000098 -0.000001137 0.000004833 9 7 -0.000000339 0.000002455 -0.000000005 10 6 0.000000032 -0.000000014 0.000000099 11 6 0.000000124 -0.000000353 -0.000001564 12 6 0.000000070 -0.000001282 0.000001217 13 6 -0.000000024 0.000000343 -0.000000015 14 6 0.000000038 0.000001000 -0.000002638 15 6 0.000000215 -0.000000971 -0.000001527 16 6 0.000000089 -0.000000821 -0.000000351 17 6 -0.000000228 0.000001762 0.000000311 18 6 0.000000196 -0.000001030 -0.000001347 19 6 0.000000086 -0.000000558 -0.000000482 20 6 -0.000000287 0.000002062 0.000000278 21 6 -0.000000003 -0.000001824 0.000003548 22 6 0.000000412 -0.000002571 -0.000001713 23 6 -0.000000080 0.000000905 -0.000000124 24 6 0.000000111 -0.000000322 -0.000001061 25 6 -0.000000359 0.000000176 0.000004787 26 6 0.000000166 -0.000001125 -0.000001207 27 6 -0.000000127 0.000001219 -0.000000674 28 6 0.000000069 -0.000000439 -0.000000826 29 6 -0.000000271 0.000001948 -0.000000460 30 6 -0.000000159 0.000001115 -0.000000493 31 6 -0.000000020 0.000001930 -0.000000345 32 1 0.000000267 -0.000001294 -0.000001982 33 1 0.000000086 -0.000001394 0.000001334 34 1 0.000000237 -0.000002376 0.000000802 35 1 -0.000000096 0.000001928 -0.000002253 36 1 -0.000000018 0.000001433 -0.000002692 37 1 0.000000142 0.000000676 -0.000003802 38 1 -0.000000264 0.000001419 0.000001667 39 1 -0.000000339 0.000002662 0.000000606 40 1 0.000000226 -0.000001476 -0.000000758 41 1 -0.000000405 0.000003200 0.000000505 42 1 0.000000167 -0.000002893 0.000003146 43 1 0.000000516 -0.000003466 -0.000001848 44 1 -0.000000444 0.000001021 0.000005619 45 1 0.000000371 -0.000002322 -0.000001465 46 1 -0.000000179 0.000001860 -0.000000613 47 1 0.000000200 -0.000001047 -0.000000995 48 1 -0.000000353 0.000003160 -0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005619 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000022 Search for a local minimum. Step number 216 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 216 DE= -1.50D-11 DEPred=-2.49D-12 R= 6.04D+00 Trust test= 6.04D+00 RLast= 4.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-7.95869493D-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: 0.42955 0.57045 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 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 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1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 -0.00000 0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 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1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 0.00000 -1.02533 D63 1.91791 -0.00000 0.00000 0.00000 0.00000 1.91791 D64 -1.25099 -0.00000 0.00000 0.00000 0.00000 -1.25099 D65 -2.18513 -0.00000 0.00000 0.00000 0.00000 -2.18512 D66 0.92916 0.00000 0.00000 0.00000 0.00000 0.92917 D67 -0.12000 -0.00000 0.00000 0.00000 0.00000 -0.12000 D68 2.99429 0.00000 0.00000 0.00000 0.00000 2.99429 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11888 -0.00000 -0.00001 -0.00000 -0.00001 -3.11889 D90 0.02296 -0.00000 -0.00001 -0.00000 -0.00001 0.02295 D91 0.02157 -0.00000 -0.00001 -0.00000 -0.00001 0.02156 D92 -3.11978 -0.00000 -0.00001 -0.00000 -0.00001 -3.11979 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00200 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000007 0.000004 NO Predicted change in Energy=-2.661876D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701417 2.561192 2 9 0 -3.564264 -1.136272 1.728157 3 9 0 -6.998735 -1.092912 -1.443909 4 8 0 -0.864810 0.296728 -1.249748 5 7 0 -2.135867 2.031928 0.742655 6 7 0 1.551016 -1.019917 0.226962 7 7 0 -1.833837 2.740130 -0.365735 8 7 0 -3.515649 3.729804 0.759723 9 7 0 8.659645 0.911003 -1.678089 10 6 0 -1.554958 -0.206890 -0.135096 11 6 0 -0.884069 -1.560085 0.255049 12 6 0 -1.434240 0.798757 1.032638 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801550 -2.504409 -0.945369 15 6 0 0.479739 -1.381717 0.865180 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507834 -0.232069 -1.769784 18 6 0 2.650977 -0.965568 1.052783 19 6 0 -5.296982 -1.122451 0.166631 20 6 0 -4.838928 -0.442365 -2.115211 21 6 0 -3.140106 2.632443 1.397407 22 6 0 2.402168 -1.304312 2.359823 23 6 0 -5.712419 -0.884547 -1.134624 24 6 0 3.947829 -0.566672 0.488038 25 6 0 -2.691146 3.746055 -0.312364 26 6 0 5.110770 -0.517954 1.271241 27 6 0 4.033790 -0.223739 -0.869025 28 6 0 6.322879 -0.138976 0.720179 29 6 0 5.241039 0.156758 -1.431908 30 6 0 6.395013 0.201341 -0.638385 31 6 0 7.643405 0.592572 -1.211566 32 1 0 -1.525329 -2.012133 1.017949 33 1 0 -0.377090 1.029829 1.186994 34 1 0 -1.850450 0.392208 1.954306 35 1 0 -0.146623 -2.086748 -1.711474 36 1 0 -1.792540 -2.664978 -1.377563 37 1 0 -0.401308 -3.472355 -0.632980 38 1 0 -1.066610 1.250586 -1.305574 39 1 0 -2.801703 0.105707 -2.519916 40 1 0 -5.984015 -1.469506 0.929114 41 1 0 -5.197469 -0.269620 -3.123639 42 1 0 -3.552782 2.246328 2.319155 43 1 0 3.084786 -1.344089 3.196597 44 1 0 -2.712548 4.514139 -1.073389 45 1 0 5.075978 -0.779140 2.323653 46 1 0 3.135626 -0.260082 -1.474994 47 1 0 7.215964 -0.105171 1.334864 48 1 0 5.296486 0.420226 -2.482807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057352 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122570 4.813813 7 N 5.913858 4.733419 6.521567 2.773212 1.349556 8 N 7.137548 4.961746 6.344011 4.780266 2.187893 9 N 9.346056 12.853708 15.787823 9.553850 11.120231 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377719 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080702 6.375419 2.818336 5.020775 15 C 1.747011 4.142334 7.832168 3.016274 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254158 9.968281 4.388143 5.656415 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647157 21 C 5.939240 3.806904 6.069626 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124986 5.859991 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635044 11.128190 5.189109 6.620340 25 C 7.055360 5.363131 6.576573 4.013982 2.087973 26 C 4.698444 8.709036 12.423474 6.536562 7.700327 27 C 4.972832 8.081367 11.081631 4.940862 6.763890 28 C 6.072932 9.988304 13.529917 7.465475 8.732909 29 C 6.289788 9.444115 12.303410 6.110169 7.916043 30 C 6.761423 10.323610 13.480224 7.286144 8.833698 31 C 8.185746 11.715064 14.740661 8.513442 10.075956 32 H 2.767333 2.329975 6.071563 3.302964 4.099143 33 H 3.258816 3.891392 7.434639 2.590949 2.072422 34 H 3.393700 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941127 6.928978 2.531786 5.190697 36 H 4.786435 3.888631 5.438774 3.106239 5.164700 37 H 3.829611 4.586561 7.060127 3.847235 5.932807 38 H 5.193127 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846822 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844881 3.433860 6.098014 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169406 6.683901 44 H 7.989801 6.364057 7.067369 4.607798 3.129209 45 H 4.428956 8.668099 12.652733 7.015671 7.900149 46 H 4.904738 7.477728 10.168571 4.045276 6.161161 47 H 6.771442 10.836566 14.517399 8.493565 9.611173 48 H 7.113937 9.933167 12.431466 6.284684 8.260815 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608566 10.732248 12.732885 0.000000 10 C 3.230971 2.969157 4.488047 10.390796 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559950 12 C 3.587260 2.425707 3.605244 10.452136 1.545800 13 C 4.669459 3.409325 4.386219 11.829846 1.533406 14 C 3.018715 5.376503 7.009928 10.085441 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519580 4.296007 4.660025 12.929079 2.574573 17 C 5.495422 3.688846 4.700522 12.221398 2.546873 18 C 1.376535 5.988151 7.756267 6.861725 4.435825 19 C 6.849031 5.215009 5.202815 14.224112 3.864199 20 C 6.830133 4.713758 5.236727 13.573288 3.841973 21 C 6.059398 2.196954 1.323584 12.314876 3.594867 22 C 2.313965 6.459870 7.932415 7.769709 4.804977 23 C 7.391193 5.364035 5.450375 14.493984 4.329291 24 C 2.453224 6.715023 8.616091 5.392294 5.549632 25 C 6.403226 1.322767 1.352569 11.778930 4.116809 26 C 3.743572 7.843620 9.629133 4.830630 6.819566 27 C 2.828295 6.592940 8.676252 4.831228 5.636758 28 C 4.877499 8.717825 10.571927 3.509220 7.924420 29 C 4.213394 7.606866 9.708218 3.509466 6.928171 30 C 5.069971 8.615901 10.612539 2.590977 7.976340 31 C 6.464263 9.754258 11.758091 1.162663 9.295581 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973333 2.730971 4.162088 9.480791 2.159807 34 H 4.067897 3.300848 3.916562 11.132185 2.193589 35 H 2.788842 5.287386 7.161664 9.302579 2.828824 36 H 4.057104 5.499154 6.959191 11.051069 2.764484 37 H 3.250465 6.381107 7.969306 10.119632 3.498866 38 H 3.788907 1.921113 4.050897 9.739308 1.932030 39 H 5.268637 3.538000 4.939619 11.520402 2.709143 40 H 7.581018 6.051583 5.757982 15.063237 4.726869 41 H 7.571758 5.289485 5.822750 13.982242 4.712028 42 H 6.410489 3.226026 2.152651 12.919149 4.004113 43 H 3.358015 7.318736 8.674589 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944665 4.950608 45 H 4.108460 8.207533 9.828148 5.631447 7.095226 46 H 2.446425 5.909931 8.071717 5.650440 4.878498 47 H 5.844300 9.637773 11.410756 3.492092 8.893830 48 H 4.842046 7.791371 9.955955 3.492745 7.269616 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449971 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431393 22 C 3.910863 4.571909 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526041 24 C 4.938461 5.579216 7.045045 5.325982 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680405 8.326428 6.619282 4.728363 27 C 5.218688 5.878875 7.078296 5.346756 4.120638 28 C 7.360435 7.819838 9.434186 7.689396 5.975593 29 C 6.581058 7.144614 8.348151 6.620530 5.505770 30 C 7.542273 8.027853 9.448880 7.694534 6.305335 31 C 8.916429 9.353214 10.749399 8.998857 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464666 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387167 5.615868 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821980 8.582140 6.943226 4.859594 46 H 4.565195 5.319119 6.248865 4.562769 3.713249 47 H 8.300200 8.702555 10.410477 8.673888 6.872183 48 H 7.043916 7.602915 8.608978 6.935651 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286228 6.826500 4.501794 4.967789 22 C 6.654403 7.289135 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797220 1.469653 9.267078 9.165122 25 C 4.877419 4.314687 7.252675 5.542758 5.040445 26 C 9.117277 9.143845 2.509713 10.483648 10.510483 27 C 8.133863 7.595230 2.481094 9.430990 8.962472 28 C 10.316538 10.141573 3.778457 11.674536 11.520304 29 C 9.454907 8.764025 3.760549 10.735064 10.120849 30 C 10.473365 9.976687 4.270776 11.794203 11.348868 31 C 11.819960 11.195614 5.699072 13.126094 12.557719 32 H 2.736679 3.856217 4.305583 3.967574 4.822945 33 H 4.135616 4.487369 3.628886 5.466149 5.742814 34 H 2.891524 4.123771 4.787395 4.167560 5.117468 35 H 4.548040 3.839398 4.089587 5.566269 4.988459 36 H 3.346996 3.002519 5.342230 4.128564 3.842475 37 H 4.527350 4.630581 4.294441 5.488993 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410889 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781621 7.099760 4.361682 5.342925 43 H 7.572968 8.328515 2.219775 8.915371 9.581943 44 H 5.763275 4.862503 7.957085 6.323615 5.493070 45 H 9.229259 9.525615 2.744174 10.600419 10.868407 46 H 7.384624 6.650056 2.668756 8.634089 8.002288 47 H 11.240558 11.164891 4.653918 12.608467 12.543410 48 H 9.804341 8.857197 4.628125 11.028188 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865937 0.000000 23 C 5.039563 8.844993 0.000000 24 C 7.829439 2.537077 9.800739 0.000000 25 C 2.089262 7.654322 5.589873 7.957151 0.000000 26 C 8.832773 3.023225 11.093422 1.402929 9.031028 27 C 8.047315 3.775617 9.772195 1.402359 7.829042 28 C 9.883698 4.406633 12.200187 2.424391 9.869765 29 C 9.185731 4.956929 11.006859 2.425270 8.778155 30 C 10.048543 5.215271 12.166155 2.801317 9.758564 31 C 11.280600 6.619937 13.437479 4.229631 10.842323 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814187 6.125397 4.662862 3.870505 34 H 2.644239 4.596454 5.107484 6.057181 4.134350 35 H 6.395064 4.866621 5.723298 4.890094 6.515650 36 H 6.130177 5.780575 4.312124 6.390242 6.560754 37 H 6.992285 4.638616 5.929275 5.349269 7.579683 38 H 3.676278 5.656418 5.115815 5.627084 3.138940 39 H 4.673792 7.271883 3.372226 7.419978 4.258831 40 H 5.013293 8.508954 2.162165 9.982545 6.291767 41 H 5.752788 9.428331 2.144642 9.837120 5.505503 42 H 1.081205 6.933262 5.137607 8.217367 3.149046 43 H 7.602577 1.080620 9.816388 2.947119 8.460719 44 H 3.135031 8.473585 6.176471 8.521345 1.081467 45 H 8.944320 2.725137 11.329620 2.165027 9.367720 46 H 7.483462 4.041560 8.876582 2.146432 7.166039 47 H 10.711986 5.065680 13.185177 3.407462 10.756214 48 H 9.545997 5.899337 11.167633 3.408630 8.920439 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702573 5.025386 6.817155 6.259735 7.062562 34 H 7.053620 6.555522 8.283027 7.862004 8.645585 35 H 6.244828 4.653640 7.180613 5.842805 7.012836 36 H 7.699452 6.337537 8.754498 7.578680 8.706216 37 H 6.537396 5.502665 7.626083 6.756096 7.725675 38 H 6.922986 5.327128 7.787111 6.403035 7.564514 39 H 8.795968 7.039740 9.685870 8.116161 9.387699 40 H 11.140770 10.253861 12.380372 11.585379 12.589247 41 H 11.208766 9.502712 12.145387 10.583299 11.865241 42 H 9.154043 8.591961 10.284700 9.786116 10.577695 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592891 8.246352 10.320237 9.076060 10.086482 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382877 3.255850 0.000000 34 H 10.009804 2.600639 1.779359 0.000000 35 H 8.253072 3.058782 4.262309 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522289 1.776201 37 H 9.031933 2.474114 4.856187 4.871233 1.774238 38 H 8.735341 4.031689 2.595586 3.460929 3.485531 39 H 10.537984 4.316349 4.524813 4.583189 3.536932 40 H 13.947805 4.492463 6.144168 4.647941 6.436524 41 H 13.011051 5.802906 6.595921 6.117685 5.550425 42 H 11.855611 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653878 5.377227 5.923065 44 H 11.074455 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841226 5.856647 7.034478 6.728123 46 H 4.595268 5.568568 4.592300 6.086586 3.763746 47 H 2.674670 8.952493 7.678839 9.101152 8.210633 48 H 2.674656 8.044179 6.784432 8.412339 6.042127 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162290 4.703717 2.407472 0.000000 40 H 4.931367 6.133365 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344435 4.653014 43 H 6.815863 5.598931 6.651013 8.332537 9.348816 44 H 7.244216 8.325856 3.662486 4.640546 7.107499 45 H 8.026949 6.782016 7.417712 9.289831 11.168921 46 H 5.484509 4.851555 4.468737 6.039663 9.508433 47 H 9.750026 8.557638 8.798353 10.735802 13.276502 48 H 7.809887 7.144152 6.524138 8.104379 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217636 0.000000 43 H 10.473567 7.597256 0.000000 44 H 5.767383 4.166331 9.282279 0.000000 45 H 11.639429 9.143794 2.246340 10.010985 0.000000 46 H 8.494621 8.087797 4.795980 7.560133 4.296988 47 H 13.190853 11.066357 4.697617 11.212184 2.451832 48 H 10.536112 10.232450 6.345081 9.104461 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975147435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2762. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000459 -0.000002881 -0.000001941 2 9 0.000000311 -0.000002232 -0.000000705 3 9 -0.000000113 0.000001162 -0.000000188 4 8 -0.000000196 0.000001341 0.000000570 5 7 -0.000000035 -0.000001011 0.000002709 6 7 0.000000085 -0.000000192 -0.000001283 7 7 -0.000000201 0.000000253 0.000003511 8 7 -0.000000157 -0.000001134 0.000004833 9 7 -0.000000290 0.000002463 -0.000000031 10 6 0.000000011 0.000000045 0.000000071 11 6 0.000000152 -0.000000383 -0.000001557 12 6 0.000000079 -0.000001272 0.000001208 13 6 -0.000000015 0.000000321 0.000000023 14 6 0.000000036 0.000001006 -0.000002643 15 6 0.000000196 -0.000000976 -0.000001524 16 6 0.000000085 -0.000000821 -0.000000366 17 6 -0.000000250 0.000001773 0.000000286 18 6 0.000000205 -0.000001048 -0.000001348 19 6 0.000000093 -0.000000563 -0.000000475 20 6 -0.000000282 0.000002065 0.000000272 21 6 0.000000008 -0.000001820 0.000003522 22 6 0.000000397 -0.000002551 -0.000001698 23 6 -0.000000090 0.000000892 -0.000000123 24 6 0.000000110 -0.000000313 -0.000001059 25 6 -0.000000322 0.000000174 0.000004768 26 6 0.000000222 -0.000001126 -0.000001185 27 6 -0.000000112 0.000001241 -0.000000700 28 6 0.000000099 -0.000000421 -0.000000926 29 6 -0.000000178 0.000001968 -0.000000429 30 6 -0.000000101 0.000001126 -0.000000517 31 6 -0.000000236 0.000001866 -0.000000240 32 1 0.000000263 -0.000001284 -0.000001979 33 1 0.000000087 -0.000001405 0.000001334 34 1 0.000000234 -0.000002378 0.000000809 35 1 -0.000000100 0.000001922 -0.000002253 36 1 -0.000000016 0.000001432 -0.000002691 37 1 0.000000140 0.000000676 -0.000003800 38 1 -0.000000264 0.000001398 0.000001681 39 1 -0.000000346 0.000002676 0.000000610 40 1 0.000000226 -0.000001481 -0.000000761 41 1 -0.000000405 0.000003201 0.000000508 42 1 0.000000159 -0.000002908 0.000003147 43 1 0.000000518 -0.000003461 -0.000001844 44 1 -0.000000444 0.000001030 0.000005620 45 1 0.000000361 -0.000002341 -0.000001474 46 1 -0.000000192 0.000001879 -0.000000617 47 1 0.000000180 -0.000001074 -0.000000999 48 1 -0.000000371 0.000003167 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005620 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000044 RMS 0.000000013 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= -1.82D-12 DEPred=-2.66D-12 R= 6.83D-01 Trust test= 6.83D-01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-4.22551432D-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: 0.74358 0.25642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 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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 0.000011 0.000004 NO Predicted change in Energy=-1.603155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701397 2.561197 2 9 0 -3.564267 -1.136281 1.728153 3 9 0 -6.998729 -1.092921 -1.443923 4 8 0 -0.864809 0.296737 -1.249740 5 7 0 -2.135877 2.031929 0.742663 6 7 0 1.551018 -1.019914 0.226963 7 7 0 -1.833843 2.740136 -0.365723 8 7 0 -3.515667 3.729799 0.759727 9 7 0 8.659652 0.910975 -1.678102 10 6 0 -1.554959 -0.206885 -0.135091 11 6 0 -0.884067 -1.560079 0.255052 12 6 0 -1.434248 0.798759 1.032645 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801546 -2.504402 -0.945366 15 6 0 0.479741 -1.381709 0.865183 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507830 -0.232064 -1.769785 18 6 0 2.650980 -0.965560 1.052784 19 6 0 -5.296980 -1.122460 0.166622 20 6 0 -4.838923 -0.442363 -2.115216 21 6 0 -3.140124 2.632437 1.397410 22 6 0 2.402170 -1.304295 2.359826 23 6 0 -5.712415 -0.884552 -1.134633 24 6 0 3.947833 -0.566671 0.488036 25 6 0 -2.691157 3.746057 -0.312355 26 6 0 5.110774 -0.517953 1.271239 27 6 0 4.033793 -0.223745 -0.869028 28 6 0 6.322883 -0.138981 0.720174 29 6 0 5.241044 0.156745 -1.431914 30 6 0 6.395018 0.201328 -0.638392 31 6 0 7.643412 0.592551 -1.211576 32 1 0 -1.525326 -2.012129 1.017952 33 1 0 -0.377099 1.029835 1.187005 34 1 0 -1.850460 0.392207 1.954311 35 1 0 -0.146620 -2.086738 -1.711471 36 1 0 -1.792535 -2.664974 -1.377560 37 1 0 -0.401301 -3.472347 -0.632979 38 1 0 -1.066610 1.250595 -1.305563 39 1 0 -2.801699 0.105718 -2.519913 40 1 0 -5.984015 -1.469521 0.929102 41 1 0 -5.197462 -0.269615 -3.123644 42 1 0 -3.552804 2.246318 2.319154 43 1 0 3.084787 -1.344067 3.196600 44 1 0 -2.712557 4.514144 -1.073377 45 1 0 5.075981 -0.779133 2.323652 46 1 0 3.135629 -0.260088 -1.474997 47 1 0 7.215969 -0.105177 1.334858 48 1 0 5.296491 0.420207 -2.482815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596241 4.267137 6.292363 0.000000 5 N 5.057344 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332284 8.711794 3.122570 4.813823 7 N 5.913847 4.733422 6.521571 2.773213 1.349556 8 N 7.137541 4.961748 6.344007 4.780264 2.187893 9 N 9.346056 12.853716 15.787822 9.553854 11.120256 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655264 2.960590 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917915 4.080697 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388141 5.656422 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939234 3.806905 6.069621 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124980 5.859989 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128190 5.189109 6.620353 25 C 7.055350 5.363135 6.576574 4.013981 2.087973 26 C 4.698444 8.709043 12.423475 6.536561 7.700340 27 C 4.972832 8.081373 11.081630 4.940865 6.763908 28 C 6.072932 9.988312 13.529918 7.465476 8.732925 29 C 6.289788 9.444122 12.303408 6.110173 7.916064 30 C 6.761423 10.323618 13.480223 7.286147 8.833719 31 C 8.185746 11.715072 14.740661 8.513446 10.075979 32 H 2.767334 2.329973 6.071566 3.302965 4.099141 33 H 3.258805 3.891393 7.434639 2.590950 2.072422 34 H 3.393696 2.307500 6.344940 3.353590 2.058699 35 H 4.382835 4.941122 6.928972 2.531787 5.190697 36 H 4.786438 3.888623 5.438768 3.106243 5.164700 37 H 3.829618 4.586556 7.060124 3.847237 5.932807 38 H 5.193117 4.597706 6.379753 0.976568 2.439066 39 H 6.457740 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837233 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844878 3.433859 6.098004 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169399 6.683898 44 H 7.989791 6.364061 7.067372 4.607797 3.129209 45 H 4.428956 8.668106 12.652735 7.015669 7.900158 46 H 4.904738 7.477733 10.168568 4.045281 6.161180 47 H 6.771442 10.836575 14.517400 8.493565 9.611188 48 H 7.113937 9.933173 12.431464 6.284690 8.260838 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965265 2.252688 0.000000 9 N 7.608567 10.732269 12.732917 0.000000 10 C 3.230974 2.969157 4.488046 10.390803 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587270 2.425707 3.605244 10.452156 1.545800 13 C 4.669460 3.409327 4.386217 11.829850 1.533406 14 C 3.018712 5.376504 7.009926 10.085434 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519582 4.296010 4.660024 12.929084 2.574573 17 C 5.495422 3.688847 4.700516 12.221398 2.546873 18 C 1.376535 5.988153 7.756276 6.861725 4.435827 19 C 6.849032 5.215013 5.202814 14.224115 3.864199 20 C 6.830133 4.713759 5.236720 13.573287 3.841973 21 C 6.059408 2.196954 1.323584 12.314906 3.594865 22 C 2.313965 6.459864 7.932415 7.769709 4.804976 23 C 7.391193 5.364039 5.450371 14.493985 4.329291 24 C 2.453224 6.715031 8.616107 5.392294 5.549635 25 C 6.403233 1.322767 1.352569 11.778956 4.116809 26 C 3.743573 7.843627 9.629149 4.830630 6.819569 27 C 2.828296 6.592955 8.676273 4.831227 5.636764 28 C 4.877499 8.717836 10.571949 3.509220 7.924424 29 C 4.213394 7.606885 9.708244 3.509466 6.928177 30 C 5.069971 8.615918 10.612564 2.590977 7.976346 31 C 6.464263 9.754278 11.758120 1.162663 9.295587 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973346 2.730970 4.162089 9.480814 2.159808 34 H 4.067907 3.300848 3.916562 11.132206 2.193589 35 H 2.788838 5.287388 7.161662 9.302571 2.828823 36 H 4.057101 5.499157 6.959188 11.051062 2.764484 37 H 3.250458 6.381108 7.969304 10.119618 3.498866 38 H 3.788909 1.921113 4.050896 9.739318 1.932030 39 H 5.268636 3.537999 4.939611 11.520401 2.709143 40 H 7.581020 6.051587 5.757982 15.063242 4.726869 41 H 7.571757 5.289486 5.822742 13.982239 4.712028 42 H 6.410501 3.226026 2.152651 12.919182 4.004111 43 H 3.358015 7.318728 8.674587 7.741257 5.824139 44 H 7.105966 2.102384 2.149524 11.944691 4.950608 45 H 4.108460 8.207536 9.828161 5.631447 7.095227 46 H 2.446426 5.909948 8.071737 5.650440 4.878504 47 H 5.844300 9.637784 11.410777 3.492092 8.893834 48 H 4.842047 7.791393 9.955984 3.492745 7.269623 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449979 5.905585 4.275579 2.218705 19 C 4.435440 4.400202 2.450311 4.832723 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431395 22 C 3.910863 4.571908 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579228 7.045047 5.325978 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680416 8.326431 6.619278 4.728363 27 C 5.218687 5.878890 7.078299 5.346750 4.120638 28 C 7.360434 7.819852 9.434189 7.689391 5.975593 29 C 6.581058 7.144631 8.348155 6.620523 5.505770 30 C 7.542273 8.027870 9.448883 7.694527 6.305335 31 C 8.916429 9.353232 10.749403 8.998850 7.715492 32 H 1.094339 2.812401 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387163 5.615872 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821988 8.582142 6.943224 4.859594 46 H 4.565195 5.319135 6.248868 4.562763 3.713249 47 H 8.300200 8.702568 10.410480 8.673884 6.872183 48 H 7.043916 7.602934 8.608981 6.935643 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286222 6.826510 4.501791 4.967782 22 C 6.654405 7.289134 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797219 1.469654 9.267080 9.165121 25 C 4.877422 4.314684 7.252680 5.542761 5.040443 26 C 9.117281 9.143845 2.509713 10.483651 10.510483 27 C 8.133866 7.595230 2.481094 9.430991 8.962470 28 C 10.316543 10.141573 3.778457 11.674540 11.520304 29 C 9.454911 8.764025 3.760549 10.735066 10.120848 30 C 10.473370 9.976687 4.270776 11.794206 11.348867 31 C 11.819965 11.195614 5.699072 13.126098 12.557718 32 H 2.736680 3.856221 4.305583 3.967575 4.822949 33 H 4.135617 4.487369 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566262 4.988455 36 H 3.346989 3.002520 5.342229 4.128557 3.842474 37 H 4.527346 4.630582 4.294438 5.488989 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781612 7.099773 4.361675 5.342915 43 H 7.572971 8.328513 2.219775 8.915374 9.581943 44 H 5.763278 4.862503 7.957087 6.323618 5.493070 45 H 9.229264 9.525614 2.744174 10.600423 10.868407 46 H 7.384627 6.650055 2.668756 8.634089 8.002286 47 H 11.240563 11.164891 4.653918 12.608471 12.543410 48 H 9.804345 8.857197 4.628125 11.028190 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829456 2.537077 9.800739 0.000000 25 C 2.089262 7.654318 5.589873 7.957162 0.000000 26 C 8.832791 3.023226 11.093423 1.402930 9.031039 27 C 8.047336 3.775617 9.772195 1.402359 7.829059 28 C 9.883720 4.406633 12.200189 2.424391 9.869780 29 C 9.185756 4.956929 11.006859 2.425270 8.778177 30 C 10.048568 5.215271 12.166155 2.801317 9.758585 31 C 11.280629 6.619936 13.437480 4.229631 10.842347 32 H 4.931892 4.210329 4.841154 5.685563 6.023751 33 H 3.201080 3.814185 6.125397 4.662877 3.870505 34 H 2.644240 4.596458 5.107483 6.057195 4.134350 35 H 6.395063 4.866622 5.723292 4.890090 6.515650 36 H 6.130173 5.780576 4.312119 6.390239 6.560754 37 H 6.992283 4.638618 5.929272 5.349261 7.579683 38 H 3.676277 5.656411 5.115816 5.627086 3.138940 39 H 4.673785 7.271880 3.372226 7.419976 4.258826 40 H 5.013292 8.508958 2.162165 9.982548 6.291771 41 H 5.752780 9.428330 2.144642 9.837118 5.505500 42 H 1.081205 6.933268 5.137598 8.217386 3.149046 43 H 7.602578 1.080620 9.816389 2.947119 8.460712 44 H 3.135031 8.473579 6.176473 8.521354 1.081467 45 H 8.944334 2.725137 11.329622 2.165027 9.367727 46 H 7.483482 4.041560 8.876581 2.146432 7.166056 47 H 10.712008 5.065680 13.185179 3.407462 10.756229 48 H 9.546024 5.899337 11.167632 3.408630 8.920465 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702586 5.025406 6.817171 6.259757 7.062582 34 H 7.053634 6.555538 8.283043 7.862022 8.645603 35 H 6.244825 4.653634 7.180608 5.842798 7.012830 36 H 7.699449 6.337532 8.754493 7.578673 8.706210 37 H 6.537389 5.502654 7.626074 6.756083 7.725663 38 H 6.922987 5.327134 7.787115 6.403044 7.564521 39 H 8.795966 7.039738 9.685868 8.116160 9.387698 40 H 11.140775 10.253863 12.380377 11.585382 12.589251 41 H 11.208764 9.502709 12.145384 10.583295 11.865238 42 H 9.154064 8.591983 10.284726 9.786142 10.577723 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592899 8.246368 10.320251 9.076081 10.086501 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382899 3.255848 0.000000 34 H 10.009824 2.600637 1.779359 0.000000 35 H 8.253065 3.058782 4.262313 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522286 1.776201 37 H 9.031920 2.474114 4.856189 4.871233 1.774238 38 H 8.735350 4.031689 2.595585 3.460929 3.485533 39 H 10.537983 4.316352 4.524812 4.583188 3.536931 40 H 13.947810 4.492463 6.144168 4.647941 6.436518 41 H 13.011048 5.802910 6.595920 6.117684 5.550421 42 H 11.855641 4.892664 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653873 5.377229 5.923067 44 H 11.074478 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856655 7.034489 6.728121 46 H 4.595268 5.568567 4.592322 6.086602 3.763739 47 H 2.674670 8.952493 7.678854 9.101168 8.210629 48 H 2.674656 8.044179 6.784457 8.412359 6.042119 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162296 4.703720 2.407472 0.000000 40 H 4.931358 6.133359 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394140 7.165904 4.506794 5.344427 4.653009 43 H 6.815865 5.598934 6.651004 8.332534 9.348821 44 H 7.244218 8.325857 3.662485 4.640542 7.107504 45 H 8.026947 6.782012 7.417710 9.289829 11.168926 46 H 5.484503 4.851544 4.468746 6.039662 9.508434 47 H 9.750022 8.557630 8.798356 10.735800 13.276507 48 H 7.809880 7.144138 6.524149 8.104379 11.935747 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473566 7.597261 0.000000 44 H 5.767382 4.166331 9.282270 0.000000 45 H 11.639427 9.143812 2.246340 10.010989 0.000000 46 H 8.494618 8.087817 4.795980 7.560150 4.296988 47 H 13.190851 11.066383 4.697617 11.212196 2.451832 48 H 10.536108 10.232478 6.345081 9.104487 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972877143 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1272 575. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000467 -0.000002898 -0.000001982 2 9 0.000000306 -0.000002226 -0.000000686 3 9 -0.000000127 0.000001167 -0.000000186 4 8 -0.000000194 0.000001329 0.000000552 5 7 -0.000000078 -0.000001001 0.000002785 6 7 0.000000047 -0.000000165 -0.000001282 7 7 -0.000000237 0.000000238 0.000003459 8 7 -0.000000117 -0.000001132 0.000004874 9 7 -0.000000274 0.000002480 -0.000000032 10 6 0.000000013 -0.000000010 0.000000125 11 6 0.000000126 -0.000000339 -0.000001565 12 6 0.000000084 -0.000001303 0.000001220 13 6 -0.000000045 0.000000330 -0.000000016 14 6 0.000000042 0.000001006 -0.000002644 15 6 0.000000202 -0.000000982 -0.000001517 16 6 0.000000096 -0.000000808 -0.000000403 17 6 -0.000000213 0.000001761 0.000000338 18 6 0.000000208 -0.000001046 -0.000001315 19 6 0.000000089 -0.000000553 -0.000000470 20 6 -0.000000277 0.000002063 0.000000262 21 6 0.000000048 -0.000001841 0.000003513 22 6 0.000000394 -0.000002579 -0.000001682 23 6 -0.000000094 0.000000894 -0.000000106 24 6 0.000000111 -0.000000320 -0.000001080 25 6 -0.000000336 0.000000201 0.000004729 26 6 0.000000245 -0.000001122 -0.000001181 27 6 -0.000000092 0.000001247 -0.000000750 28 6 0.000000101 -0.000000396 -0.000001008 29 6 -0.000000121 0.000001966 -0.000000361 30 6 -0.000000042 0.000001157 -0.000000544 31 6 -0.000000358 0.000001820 -0.000000191 32 1 0.000000275 -0.000001290 -0.000001982 33 1 0.000000083 -0.000001398 0.000001333 34 1 0.000000245 -0.000002365 0.000000784 35 1 -0.000000101 0.000001921 -0.000002250 36 1 -0.000000013 0.000001431 -0.000002691 37 1 0.000000142 0.000000672 -0.000003802 38 1 -0.000000264 0.000001410 0.000001673 39 1 -0.000000345 0.000002658 0.000000602 40 1 0.000000224 -0.000001472 -0.000000758 41 1 -0.000000409 0.000003197 0.000000497 42 1 0.000000174 -0.000002883 0.000003141 43 1 0.000000529 -0.000003466 -0.000001845 44 1 -0.000000452 0.000001026 0.000005617 45 1 0.000000360 -0.000002345 -0.000001452 46 1 -0.000000202 0.000001866 -0.000000607 47 1 0.000000163 -0.000001067 -0.000000993 48 1 -0.000000382 0.000003165 -0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001525 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 0.000000023 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= 3.77D-11 DEPred=-1.60D-12 R=-2.35D+01 Trust test=-2.35D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-1.12382094D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231670D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004323 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 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1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 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0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000247 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-7.240240D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701451 2.561189 2 9 0 -3.564261 -1.136247 1.728169 3 9 0 -6.998744 -1.092899 -1.443883 4 8 0 -0.864810 0.296703 -1.249764 5 7 0 -2.135846 2.031928 0.742633 6 7 0 1.551010 -1.019923 0.226966 7 7 0 -1.833821 2.740117 -0.365767 8 7 0 -3.515615 3.729815 0.759698 9 7 0 8.659625 0.911063 -1.678069 10 6 0 -1.554956 -0.206900 -0.135103 11 6 0 -0.884074 -1.560096 0.255049 12 6 0 -1.434225 0.798755 1.032621 13 6 0 -3.029956 -0.450580 -0.476173 14 6 0 -0.801558 -2.504428 -0.945363 15 6 0 0.479735 -1.381732 0.865181 16 6 0 -3.962326 -0.899044 0.459819 17 6 0 -3.507838 -0.232085 -1.769783 18 6 0 2.650973 -0.965582 1.052786 19 6 0 -5.296985 -1.122431 0.166650 20 6 0 -4.838935 -0.442376 -2.115202 21 6 0 -3.140075 2.632457 1.397388 22 6 0 2.402166 -1.304342 2.359822 23 6 0 -5.712426 -0.884540 -1.134606 24 6 0 3.947823 -0.566673 0.488043 25 6 0 -2.691122 3.746049 -0.312398 26 6 0 5.110771 -0.517996 1.271237 27 6 0 4.033772 -0.223687 -0.869006 28 6 0 6.322877 -0.139002 0.720179 29 6 0 5.241018 0.156826 -1.431886 30 6 0 6.395000 0.201371 -0.638372 31 6 0 7.643388 0.592619 -1.211550 32 1 0 -1.525335 -2.012137 1.017952 33 1 0 -0.377072 1.029822 1.186969 34 1 0 -1.850432 0.392217 1.954295 35 1 0 -0.146627 -2.086773 -1.711469 36 1 0 -1.792548 -2.664994 -1.377558 37 1 0 -0.401322 -3.472374 -0.632969 38 1 0 -1.066606 1.250562 -1.305597 39 1 0 -2.801708 0.105677 -2.519922 40 1 0 -5.984018 -1.469473 0.929140 41 1 0 -5.197479 -0.269640 -3.123630 42 1 0 -3.552744 2.246355 2.319144 43 1 0 3.084785 -1.344125 3.196595 44 1 0 -2.712526 4.514127 -1.073429 45 1 0 5.075988 -0.779228 2.323637 46 1 0 3.135601 -0.259999 -1.474968 47 1 0 7.215969 -0.105229 1.334855 48 1 0 5.296456 0.420338 -2.482774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596262 4.267138 6.292362 0.000000 5 N 5.057371 3.612338 6.180063 2.931925 0.000000 6 N 2.560017 5.332274 8.711794 3.122567 4.813794 7 N 5.913880 4.733412 6.521563 2.773212 1.349556 8 N 7.137567 4.961740 6.344015 4.780268 2.187893 9 N 9.346055 12.853689 15.787819 9.553834 11.120176 10 C 3.849597 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087578 6.363477 2.390092 3.835011 12 C 3.655289 2.960587 6.377719 2.405321 1.448130 13 C 5.008300 2.369545 4.135253 2.417588 2.906505 14 C 3.917903 4.080714 6.375425 2.818332 5.020775 15 C 1.747011 4.142332 7.832167 3.016279 4.302250 16 C 5.222218 1.350345 3.589080 3.734581 3.465057 17 C 6.249072 3.613359 3.610212 2.745111 3.649706 18 C 2.535367 6.254151 9.968280 4.388146 5.656403 19 C 6.530139 2.332566 2.343219 4.864601 4.502726 20 C 7.395751 4.108254 2.353428 4.133871 4.647160 21 C 5.939257 3.806899 6.069632 4.199999 1.340827 22 C 1.710503 6.002125 10.143471 5.124997 5.859996 23 C 7.489815 3.587959 1.339283 4.990789 4.982142 24 C 3.975889 7.635033 11.128188 5.189107 6.620315 25 C 7.055382 5.363124 6.576571 4.013983 2.087974 26 C 4.698444 8.709030 12.423476 6.536570 7.700324 27 C 4.972831 8.081348 11.081625 4.940838 6.763827 28 C 6.072932 9.988295 13.529917 7.465477 8.732893 29 C 6.289788 9.444095 12.303403 6.110145 7.915975 30 C 6.761423 10.323595 13.480221 7.286132 8.833653 31 C 8.185746 11.715047 14.740657 8.513428 10.075905 32 H 2.767331 2.329981 6.071559 3.302964 4.099145 33 H 3.258841 3.891391 7.434640 2.590949 2.072422 34 H 3.393712 2.307497 6.344943 3.353590 2.058698 35 H 4.382824 4.941137 6.928989 2.531782 5.190695 36 H 4.786428 3.888647 5.438783 3.106232 5.164701 37 H 3.829596 4.586573 7.060132 3.847233 5.932807 38 H 5.193145 4.597703 6.379748 0.976568 2.439068 39 H 6.457746 4.491118 4.495504 2.324084 3.846827 40 H 6.933460 2.569963 2.608202 5.837233 5.206057 41 H 8.351482 5.192145 2.596894 4.754382 5.442317 42 H 5.844893 3.433857 6.098025 4.874755 2.130485 43 H 2.445344 6.812437 11.102914 6.169418 6.683909 44 H 7.989825 6.364050 7.067365 4.607799 3.129210 45 H 4.428957 8.668100 12.652737 7.015690 7.900172 46 H 4.904736 7.477704 10.168561 4.045235 6.161074 47 H 6.771443 10.836561 14.517401 8.493573 9.611170 48 H 7.113936 9.933142 12.431457 6.284648 8.260725 6 7 8 9 10 6 N 0.000000 7 N 5.093753 0.000000 8 N 6.965236 2.252688 0.000000 9 N 7.608566 10.732194 12.732814 0.000000 10 C 3.230964 2.969156 4.488049 10.390777 0.000000 11 C 2.494436 4.447389 5.929827 10.046181 1.559949 12 C 3.587241 2.425707 3.605244 10.452093 1.545800 13 C 4.669455 3.409322 4.386222 11.829832 1.533406 14 C 3.018723 5.376500 7.009930 10.085456 2.550051 15 C 1.298405 4.884406 6.488595 8.867673 2.553579 16 C 5.519576 4.296001 4.660024 12.929065 2.574574 17 C 5.495420 3.688846 4.700531 12.221390 2.546873 18 C 1.376535 5.988145 7.756253 6.861725 4.435822 19 C 6.849028 5.215003 5.202815 14.224101 3.864199 20 C 6.830133 4.713756 5.236736 13.573283 3.841973 21 C 6.059377 2.196954 1.323584 12.314810 3.594869 22 C 2.313965 6.459882 7.932419 7.769709 4.804982 23 C 7.391192 5.364031 5.450380 14.493978 4.329291 24 C 2.453224 6.715003 8.616061 5.392294 5.549624 25 C 6.403210 1.322767 1.352568 11.778866 4.116809 26 C 3.743572 7.843625 9.629128 4.830629 6.819567 27 C 2.828295 6.592877 8.676180 4.831227 5.636734 28 C 4.877498 8.717817 10.571907 3.509219 7.924416 29 C 4.213394 7.606796 9.708136 3.509466 6.928146 30 C 5.069971 8.615860 10.612483 2.590977 7.976325 31 C 6.464262 9.754209 11.758026 1.162663 9.295564 32 H 3.327770 4.959210 6.082592 10.933757 2.142264 33 H 2.973309 2.730973 4.162088 9.480740 2.159807 34 H 4.067876 3.300848 3.916562 11.132141 2.193589 35 H 2.788848 5.287383 7.161665 9.302592 2.828824 36 H 4.057109 5.499150 6.959196 11.051082 2.764483 37 H 3.250478 6.381105 7.969308 10.119660 3.498866 38 H 3.788901 1.921113 4.050899 9.739280 1.932029 39 H 5.268636 3.538003 4.939630 11.520395 2.709143 40 H 7.581015 6.051575 5.757979 15.063226 4.726869 41 H 7.571759 5.289485 5.822761 13.982240 4.712028 42 H 6.410467 3.226026 2.152651 12.919082 4.004116 43 H 3.358015 7.318753 8.674596 7.741257 5.824147 44 H 7.105947 2.102384 2.149524 11.944600 4.950608 45 H 4.108459 8.207567 9.828175 5.631447 7.095237 46 H 2.446424 5.909838 8.071619 5.650440 4.878461 47 H 5.844300 9.637780 11.410752 3.492092 8.893831 48 H 4.842046 7.791274 9.955846 3.492745 7.269583 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066625 0.000000 15 C 1.504675 2.906166 3.870944 2.486006 0.000000 16 C 3.155085 3.098697 1.395176 3.813430 4.486559 17 C 3.570392 3.635378 1.396259 3.628658 4.915838 18 C 3.672381 4.449958 5.905582 4.275584 2.218705 19 C 4.435443 4.400202 2.450311 4.832737 5.824575 20 C 4.744293 4.800130 2.441083 4.681986 6.168737 21 C 4.896119 2.530898 3.609360 6.111034 5.431389 22 C 3.910863 4.571912 6.187062 4.756922 2.436326 23 C 5.069567 5.082653 2.795979 5.174599 6.526041 24 C 4.938461 5.579193 7.045040 5.325989 3.582483 25 C 5.634058 3.474969 4.213470 6.560454 6.142896 26 C 6.169017 6.680400 8.326429 6.619280 4.728363 27 C 5.218687 5.878823 7.078280 5.346777 4.120637 28 C 7.360434 7.819823 9.434183 7.689398 5.975593 29 C 6.581058 7.144559 8.348134 6.620551 5.505769 30 C 7.542273 8.027816 9.448870 7.694546 6.305334 31 C 8.916429 9.353173 10.749387 8.998870 7.715491 32 H 1.094339 2.812407 2.633392 2.149607 2.107381 33 H 2.798786 1.093063 3.463441 4.149452 2.579392 34 H 2.762754 1.089947 2.829975 4.230686 3.124539 35 H 2.165274 4.184998 3.537891 1.091003 2.743818 36 H 2.170606 4.234963 2.692081 1.092994 3.440916 37 H 2.162968 4.699321 4.008184 1.093023 2.718731 38 H 3.220052 2.409676 2.727008 3.781530 3.745987 39 H 3.761992 3.869228 2.130359 3.645885 4.943599 40 H 5.145099 5.084898 3.426300 5.607387 6.464665 41 H 5.629052 5.707712 3.426358 5.391034 7.026957 42 H 5.086390 2.870333 3.919255 6.387172 5.615862 43 H 4.944812 5.449419 7.188720 5.797049 3.496168 44 H 6.481071 4.457969 5.010568 7.275184 6.979247 45 H 6.356977 6.821996 8.582149 6.943215 4.859594 46 H 4.565194 5.319048 6.248840 4.562802 3.713247 47 H 8.300199 8.702550 10.410478 8.673885 6.872183 48 H 7.043915 7.602846 8.608954 6.935680 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640163 6.814387 0.000000 19 C 1.384617 2.782721 7.998742 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286237 6.826483 4.501796 4.967798 22 C 6.654401 7.289138 1.372955 8.007498 8.555839 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917179 7.797218 1.469654 9.267072 9.165121 25 C 4.877415 4.314690 7.252667 5.542753 5.040447 26 C 9.117275 9.143849 2.509714 10.483646 10.510487 27 C 8.133847 7.595219 2.481094 9.430978 8.962464 28 C 10.316533 10.141574 3.778457 11.674533 11.520307 29 C 9.454891 8.764012 3.760549 10.735051 10.120841 30 C 10.473354 9.976682 4.270776 11.794194 11.348865 31 C 11.819947 11.195607 5.699071 13.126084 12.557715 32 H 2.736679 3.856212 4.305583 3.967572 4.822940 33 H 4.135616 4.487370 3.628870 5.466149 5.742815 34 H 2.891524 4.123773 4.787377 4.167561 5.117470 35 H 4.548049 3.839402 4.089590 5.566280 4.988466 36 H 3.347009 3.002516 5.342233 4.128578 3.842476 37 H 4.527357 4.630579 4.294448 5.489002 5.574075 38 H 4.015308 2.893670 4.928860 5.068995 4.213308 39 H 3.351918 1.084164 6.606327 3.866824 2.148129 40 H 2.152414 3.866107 8.650564 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676735 4.781632 7.099740 4.361688 5.342937 43 H 7.572966 8.328518 2.219775 8.915367 9.581945 44 H 5.763270 4.862506 7.957080 6.323608 5.493071 45 H 9.229264 9.525625 2.744174 10.600423 10.868416 46 H 7.384603 6.650036 2.668755 8.634072 8.002274 47 H 11.240557 11.164896 4.653918 12.608466 12.543415 48 H 9.804319 8.857178 4.628125 11.028172 10.178681 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039569 8.844991 0.000000 24 C 7.829408 2.537078 9.800736 0.000000 25 C 2.089262 7.654332 5.589871 7.957127 0.000000 26 C 8.832765 3.023226 11.093423 1.402929 9.031032 27 C 8.047246 3.775617 9.772187 1.402359 7.828973 28 C 9.883676 4.406633 12.200187 2.424391 9.869753 29 C 9.185655 4.956928 11.006850 2.425270 8.778076 30 C 10.048490 5.215271 12.166150 2.801317 9.758515 31 C 11.280540 6.619937 13.437473 4.229631 10.842265 32 H 4.931897 4.210328 4.841148 5.685563 6.023753 33 H 3.201078 3.814194 6.125397 4.662833 3.870506 34 H 2.644239 4.596450 5.107486 6.057154 4.134350 35 H 6.395065 4.866617 5.723308 4.890100 6.515649 36 H 6.130183 5.780572 4.312132 6.390248 6.560753 37 H 6.992287 4.638611 5.929279 5.349283 7.579683 38 H 3.676280 5.656432 5.115812 5.627077 3.138942 39 H 4.673802 7.271888 3.372226 7.419978 4.258838 40 H 5.013292 8.508949 2.162165 9.982538 6.291760 41 H 5.752799 9.428334 2.144642 9.837122 5.505508 42 H 1.081205 6.933258 5.137618 8.217333 3.149046 43 H 7.602580 1.080620 9.816386 2.947120 8.460733 44 H 3.135031 8.473599 6.176467 8.521325 1.081467 45 H 8.944340 2.725138 11.329626 2.165027 9.367755 46 H 7.483371 4.041558 8.876569 2.146431 7.165940 47 H 10.711978 5.065681 13.185179 3.407462 10.756219 48 H 9.545899 5.899337 11.167620 3.408630 8.920331 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137006 8.074140 7.515959 8.388965 33 H 5.702567 5.025322 6.817137 6.259669 7.062518 34 H 7.053609 6.555472 8.283007 7.861952 8.645547 35 H 6.244825 4.653662 7.180613 5.842827 7.012847 36 H 7.699450 6.337555 8.754499 7.578698 8.706226 37 H 6.537394 5.502703 7.626089 6.756135 7.725699 38 H 6.922996 5.327089 7.787112 6.402994 7.564493 39 H 8.795975 7.039729 9.685874 8.116149 9.387695 40 H 11.140767 10.253849 12.380366 11.585367 12.589237 41 H 11.208772 9.502707 12.145392 10.583293 11.865240 42 H 9.154029 8.591893 10.284673 9.786041 10.577640 43 H 2.914466 4.322623 4.250905 5.322126 5.296513 44 H 9.592898 8.246284 10.320229 9.075980 10.086434 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157907 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382829 3.255855 0.000000 34 H 10.009763 2.600643 1.779359 0.000000 35 H 8.253084 3.058782 4.262302 4.741958 0.000000 36 H 9.983811 2.497217 4.715086 4.522292 1.776201 37 H 9.031959 2.474114 4.856185 4.871234 1.774238 38 H 8.735316 4.031689 2.595586 3.460930 3.485527 39 H 10.537978 4.316342 4.524813 4.583191 3.536932 40 H 13.947794 4.492463 6.144167 4.647942 6.436537 41 H 13.011050 5.802899 6.595922 6.117688 5.550431 42 H 11.855548 4.892672 3.584224 2.543385 6.828138 43 H 6.630503 5.142561 4.653888 5.377226 5.923060 44 H 11.074396 6.955244 4.764884 5.186566 7.110754 45 H 4.579416 6.841225 5.856667 7.034486 6.728111 46 H 4.595268 5.568570 4.592213 6.086522 3.763783 47 H 2.674669 8.952493 7.678833 9.101141 8.210629 48 H 2.674656 8.044182 6.784350 8.412275 6.042158 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982932 4.816758 0.000000 39 H 3.162280 4.703710 2.407472 0.000000 40 H 4.931384 6.133375 6.047609 4.950174 0.000000 41 H 4.514426 6.282040 4.762391 2.499010 4.299208 42 H 6.394157 7.165912 4.506799 5.344447 4.653018 43 H 6.815860 5.598923 6.651029 8.332543 9.348810 44 H 7.244213 8.325855 3.662487 4.640552 7.107490 45 H 8.026939 6.781997 7.417740 9.289845 11.168921 46 H 5.484537 4.851612 4.468672 6.039642 9.508418 47 H 9.750023 8.557635 8.798364 10.735810 13.276498 48 H 7.809914 7.144204 6.524077 8.104360 11.935729 41 42 43 44 45 41 H 0.000000 42 H 6.217650 0.000000 43 H 10.473570 7.597253 0.000000 44 H 5.767386 4.166331 9.282296 0.000000 45 H 11.639439 9.143806 2.246342 10.011025 0.000000 46 H 8.494611 8.087710 4.795978 7.560033 4.296988 47 H 13.190861 11.066343 4.697618 11.212193 2.451832 48 H 10.536102 10.232356 6.345081 9.104348 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760301 0.0623271 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3981920876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3450 3294. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2530 2083. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000496 -0.000002923 -0.000001816 2 9 0.000000346 -0.000002234 -0.000000742 3 9 -0.000000135 0.000001157 -0.000000202 4 8 -0.000000165 0.000001428 0.000000571 5 7 -0.000000030 -0.000001008 0.000002571 6 7 0.000000178 -0.000000184 -0.000001323 7 7 -0.000000191 0.000000313 0.000003505 8 7 -0.000000306 -0.000001107 0.000004854 9 7 -0.000000237 0.000002475 -0.000000063 10 6 -0.000000104 0.000000146 0.000000023 11 6 0.000000147 -0.000000436 -0.000001536 12 6 0.000000063 -0.000001339 0.000001241 13 6 -0.000000016 0.000000271 0.000000139 14 6 0.000000024 0.000001027 -0.000002632 15 6 0.000000169 -0.000000966 -0.000001535 16 6 0.000000168 -0.000000786 -0.000000436 17 6 -0.000000263 0.000001765 0.000000273 18 6 0.000000254 -0.000001064 -0.000001388 19 6 0.000000108 -0.000000584 -0.000000418 20 6 -0.000000194 0.000002107 0.000000220 21 6 -0.000000008 -0.000001789 0.000003625 22 6 0.000000350 -0.000002502 -0.000001752 23 6 -0.000000149 0.000000874 -0.000000105 24 6 0.000000042 -0.000000304 -0.000001102 25 6 -0.000000151 0.000000058 0.000004735 26 6 0.000000186 -0.000001154 -0.000001104 27 6 -0.000000109 0.000001229 -0.000000625 28 6 0.000000179 -0.000000434 -0.000000798 29 6 -0.000000322 0.000001956 -0.000000556 30 6 -0.000000154 0.000001115 -0.000000512 31 6 -0.000000173 0.000001880 -0.000000251 32 1 0.000000242 -0.000001260 -0.000001988 33 1 0.000000086 -0.000001402 0.000001331 34 1 0.000000242 -0.000002369 0.000000816 35 1 -0.000000099 0.000001905 -0.000002260 36 1 -0.000000008 0.000001432 -0.000002687 37 1 0.000000136 0.000000677 -0.000003792 38 1 -0.000000260 0.000001361 0.000001694 39 1 -0.000000391 0.000002683 0.000000613 40 1 0.000000209 -0.000001487 -0.000000756 41 1 -0.000000413 0.000003202 0.000000500 42 1 0.000000167 -0.000002938 0.000003156 43 1 0.000000477 -0.000003472 -0.000001844 44 1 -0.000000446 0.000001021 0.000005633 45 1 0.000000383 -0.000002298 -0.000001523 46 1 -0.000000160 0.000001866 -0.000000635 47 1 0.000000192 -0.000001059 -0.000000977 48 1 -0.000000364 0.000003151 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000041 Search for a local minimum. Step number 219 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 219 DE= -3.64D-11 DEPred=-7.24D-12 R= 5.02D+00 Trust test= 5.02D+00 RLast= 9.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-3.43944362D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20873 0.79127 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 0.00000 -0.00000 2.04861 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 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0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00000 0.00000 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 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0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 0.00000 0.00000 -0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11886 -0.00000 -0.00002 -0.00001 -0.00003 -3.11889 D90 0.02298 -0.00000 -0.00002 -0.00001 -0.00003 0.02295 D91 0.02159 -0.00000 -0.00002 -0.00001 -0.00003 0.02156 D92 -3.11975 -0.00000 -0.00002 -0.00001 -0.00003 -3.11979 D93 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 -0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 -0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 0.00000 -0.00000 -3.14112 D102 0.00201 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00023 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 0.00000 0.00000 3.13973 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 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=-1.532354D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701433 2.561188 2 9 0 -3.564262 -1.136264 1.728161 3 9 0 -6.998739 -1.092906 -1.443898 4 8 0 -0.864810 0.296720 -1.249754 5 7 0 -2.135859 2.031928 0.742649 6 7 0 1.551014 -1.019920 0.226962 7 7 0 -1.833832 2.740126 -0.365744 8 7 0 -3.515636 3.729808 0.759719 9 7 0 8.659639 0.911023 -1.678081 10 6 0 -1.554958 -0.206893 -0.135099 11 6 0 -0.884071 -1.560089 0.255047 12 6 0 -1.434234 0.798755 1.032632 13 6 0 -3.029956 -0.450577 -0.476174 14 6 0 -0.801553 -2.504415 -0.945370 15 6 0 0.479737 -1.381724 0.865178 16 6 0 -3.962326 -0.899053 0.459812 17 6 0 -3.507836 -0.232073 -1.769784 18 6 0 2.650975 -0.965574 1.052783 19 6 0 -5.296983 -1.122444 0.166638 20 6 0 -4.838932 -0.442367 -2.115207 21 6 0 -3.140094 2.632447 1.397404 22 6 0 2.402167 -1.304326 2.359821 23 6 0 -5.712422 -0.884543 -1.134617 24 6 0 3.947827 -0.566672 0.488040 25 6 0 -2.691138 3.746053 -0.312373 26 6 0 5.110768 -0.517957 1.271243 27 6 0 4.033786 -0.223732 -0.869021 28 6 0 6.322875 -0.138973 0.720183 29 6 0 5.241035 0.156770 -1.431903 30 6 0 6.395009 0.201352 -0.638380 31 6 0 7.643400 0.592588 -1.211559 32 1 0 -1.525331 -2.012135 1.017947 33 1 0 -0.377083 1.029826 1.186984 34 1 0 -1.850442 0.392210 1.954302 35 1 0 -0.146624 -2.086755 -1.711475 36 1 0 -1.792543 -2.664982 -1.377565 37 1 0 -0.401314 -3.472361 -0.632981 38 1 0 -1.066609 1.250579 -1.305582 39 1 0 -2.801706 0.105699 -2.519918 40 1 0 -5.984016 -1.469494 0.929124 41 1 0 -5.197474 -0.269624 -3.123635 42 1 0 -3.552766 2.246336 2.319155 43 1 0 3.084785 -1.344107 3.196594 44 1 0 -2.712541 4.514136 -1.073399 45 1 0 5.075976 -0.779148 2.323653 46 1 0 3.135622 -0.260073 -1.474991 47 1 0 7.215961 -0.105170 1.334867 48 1 0 5.296481 0.420244 -2.482800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744355 4.675411 0.000000 4 O 4.596253 4.267138 6.292363 0.000000 5 N 5.057359 3.612341 6.180063 2.931924 0.000000 6 N 2.560017 5.332277 8.711795 3.122569 4.813806 7 N 5.913866 4.733415 6.521565 2.773212 1.349556 8 N 7.137555 4.961743 6.344013 4.780267 2.187893 9 N 9.346055 12.853701 15.787823 9.553845 11.120212 10 C 3.849591 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390092 3.835011 12 C 3.655277 2.960588 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917908 4.080706 6.375421 2.818334 5.020775 15 C 1.747011 4.142333 7.832168 3.016276 4.302252 16 C 5.222217 1.350345 3.589080 3.734581 3.465058 17 C 6.249070 3.613359 3.610212 2.745112 3.649704 18 C 2.535367 6.254155 9.968281 4.388145 5.656410 19 C 6.530139 2.332566 2.343219 4.864602 4.502727 20 C 7.395750 4.108254 2.353428 4.133872 4.647158 21 C 5.939246 3.806902 6.069629 4.199998 1.340827 22 C 1.710502 6.002126 10.143471 5.124990 5.859992 23 C 7.489815 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635039 11.128190 5.189109 6.620331 25 C 7.055368 5.363128 6.576572 4.013982 2.087973 26 C 4.698444 8.709031 12.423474 6.536563 7.700319 27 C 4.972832 8.081362 11.081631 4.940858 6.763875 28 C 6.072932 9.988298 13.529916 7.465474 8.732897 29 C 6.289788 9.444109 12.303410 6.110165 7.916025 30 C 6.761423 10.323604 13.480224 7.286141 8.833682 31 C 8.185746 11.715057 14.740661 8.513439 10.075938 32 H 2.767332 2.329977 6.071561 3.302964 4.099143 33 H 3.258826 3.891392 7.434639 2.590949 2.072422 34 H 3.393704 2.307498 6.344942 3.353590 2.058698 35 H 4.382829 4.941131 6.928983 2.531785 5.190696 36 H 4.786432 3.888637 5.438777 3.106236 5.164701 37 H 3.829605 4.586565 7.060128 3.847235 5.932807 38 H 5.193134 4.597704 6.379750 0.976568 2.439068 39 H 6.457744 4.491118 4.495504 2.324085 3.846824 40 H 6.933461 2.569963 2.608202 5.837233 5.206058 41 H 8.351481 5.192145 2.596894 4.754382 5.442314 42 H 5.844884 3.433859 6.098019 4.874753 2.130485 43 H 2.445343 6.812439 11.102915 6.169411 6.683904 44 H 7.989810 6.364054 7.067366 4.607798 3.129209 45 H 4.428956 8.668094 12.652732 7.015674 7.900144 46 H 4.904737 7.477723 10.168572 4.045270 6.161145 47 H 6.771442 10.836561 14.517398 8.493565 9.611162 48 H 7.113937 9.933161 12.431467 6.284677 8.260794 6 7 8 9 10 6 N 0.000000 7 N 5.093763 0.000000 8 N 6.965248 2.252688 0.000000 9 N 7.608566 10.732230 12.732861 0.000000 10 C 3.230969 2.969156 4.488048 10.390790 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559949 12 C 3.587253 2.425707 3.605244 10.452121 1.545800 13 C 4.669457 3.409324 4.386221 11.829842 1.533406 14 C 3.018718 5.376501 7.009929 10.085447 2.550052 15 C 1.298405 4.884405 6.488596 8.867674 2.553579 16 C 5.519578 4.296004 4.660024 12.929074 2.574573 17 C 5.495422 3.688846 4.700526 12.221396 2.546873 18 C 1.376535 5.988149 7.756261 6.861725 4.435824 19 C 6.849030 5.215006 5.202815 14.224109 3.864199 20 C 6.830134 4.713756 5.236731 13.573288 3.841973 21 C 6.059390 2.196954 1.323584 12.314853 3.594868 22 C 2.313965 6.459875 7.932416 7.769709 4.804979 23 C 7.391193 5.364033 5.450377 14.493983 4.329291 24 C 2.453224 6.715016 8.616080 5.392294 5.549629 25 C 6.403220 1.322767 1.352569 11.778909 4.116809 26 C 3.743573 7.843615 9.629123 4.830629 6.819564 27 C 2.828295 6.592927 8.676235 4.831227 5.636753 28 C 4.877499 8.717816 10.571913 3.509220 7.924416 29 C 4.213394 7.606850 9.708197 3.509466 6.928165 30 C 5.069971 8.615888 10.612519 2.590977 7.976335 31 C 6.464263 9.754242 11.758068 1.162663 9.295575 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973324 2.730972 4.162088 9.480773 2.159807 34 H 4.067888 3.300848 3.916562 11.132168 2.193589 35 H 2.788844 5.287385 7.161665 9.302584 2.828824 36 H 4.057106 5.499152 6.959193 11.051074 2.764484 37 H 3.250470 6.381106 7.969307 10.119642 3.498866 38 H 3.788906 1.921113 4.050898 9.739300 1.932029 39 H 5.268637 3.538001 4.939624 11.520402 2.709143 40 H 7.581017 6.051579 5.757980 15.063233 4.726869 41 H 7.571759 5.289484 5.822754 13.982244 4.712028 42 H 6.410480 3.226026 2.152651 12.919124 4.004114 43 H 3.358015 7.318743 8.674591 7.741257 5.824143 44 H 7.105956 2.102384 2.149524 11.944645 4.950608 45 H 4.108460 8.207533 9.828142 5.631446 7.095225 46 H 2.446425 5.909915 8.071698 5.650440 4.878491 47 H 5.844300 9.637766 11.410742 3.492092 8.893827 48 H 4.842046 7.791350 9.955931 3.492745 7.269609 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906168 3.870944 2.486006 0.000000 16 C 3.155084 3.098697 1.395176 3.813425 4.486560 17 C 3.570394 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449966 5.905583 4.275582 2.218705 19 C 4.435441 4.400202 2.450311 4.832732 5.824575 20 C 4.744294 4.800129 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609357 6.111032 5.431391 22 C 3.910863 4.571909 6.187060 4.756924 2.436326 23 C 5.069567 5.082653 2.795979 5.174595 6.526041 24 C 4.938461 5.579207 7.045043 5.325985 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680397 8.326427 6.619284 4.728364 27 C 5.218688 5.878861 7.078293 5.346761 4.120638 28 C 7.360435 7.819827 9.434183 7.689399 5.975593 29 C 6.581058 7.144599 8.348148 6.620536 5.505770 30 C 7.542273 8.027840 9.448877 7.694538 6.305335 31 C 8.916429 9.353199 10.749395 8.998862 7.715491 32 H 1.094339 2.812404 2.633393 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579393 34 H 2.762754 1.089947 2.829974 4.230685 3.124543 35 H 2.165274 4.185001 3.537888 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008183 1.093023 2.718731 38 H 3.220052 2.409676 2.727008 3.781532 3.745985 39 H 3.761994 3.869227 2.130359 3.645889 4.943599 40 H 5.145097 5.084898 3.426300 5.607380 6.464665 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919252 6.387169 5.615865 43 H 4.944812 5.449415 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010569 7.275185 6.979246 45 H 6.356977 6.821975 8.582140 6.943227 4.859594 46 H 4.565195 5.319104 6.248862 4.562775 3.713249 47 H 8.300200 8.702545 10.410475 8.673891 6.872183 48 H 7.043916 7.602898 8.608974 6.935657 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640165 6.814387 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286232 6.826493 4.501795 4.967793 22 C 6.654401 7.289136 1.372955 8.007499 8.555838 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917183 7.797220 1.469654 9.267076 9.165122 25 C 4.877417 4.314688 7.252672 5.542755 5.040445 26 C 9.117274 9.143845 2.509714 10.483646 10.510484 27 C 8.133859 7.595230 2.481094 9.430988 8.962472 28 C 10.316534 10.141573 3.778458 11.674533 11.520305 29 C 9.454904 8.764024 3.760549 10.735061 10.120850 30 C 10.473361 9.976687 4.270776 11.794200 11.348868 31 C 11.819956 11.195613 5.699072 13.126091 12.557719 32 H 2.736679 3.856215 4.305583 3.967573 4.822943 33 H 4.135616 4.487369 3.628879 5.466149 5.742814 34 H 2.891524 4.123772 4.787387 4.167560 5.117469 35 H 4.548044 3.839400 4.089589 5.566273 4.988463 36 H 3.347001 3.002518 5.342231 4.128570 3.842476 37 H 4.527352 4.630580 4.294444 5.488996 5.574075 38 H 4.015309 2.893670 4.928860 5.068997 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650567 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676733 4.781626 7.099751 4.361685 5.342931 43 H 7.572967 8.328516 2.219775 8.915369 9.581944 44 H 5.763272 4.862504 7.957084 6.323611 5.493070 45 H 9.229257 9.525616 2.744174 10.600417 10.868408 46 H 7.384621 6.650055 2.668755 8.634087 8.002288 47 H 11.240555 11.164891 4.653918 12.608464 12.543410 48 H 9.804337 8.857196 4.628125 11.028186 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039566 8.844992 0.000000 24 C 7.829427 2.537078 9.800738 0.000000 25 C 2.089262 7.654326 5.589871 7.957143 0.000000 26 C 8.832762 3.023226 11.093421 1.402930 9.031022 27 C 8.047298 3.775617 9.772195 1.402359 7.829027 28 C 9.883683 4.406633 12.200186 2.424391 9.869754 29 C 9.185710 4.956929 11.006859 2.425270 8.778136 30 C 10.048523 5.215271 12.166154 2.801317 9.758548 31 C 11.280578 6.619937 13.437478 4.229631 10.842304 32 H 4.931895 4.210328 4.841150 5.685563 6.023752 33 H 3.201078 3.814189 6.125397 4.662850 3.870506 34 H 2.644239 4.596451 5.107485 6.057170 4.134350 35 H 6.395065 4.866619 5.723302 4.890097 6.515650 36 H 6.130179 5.780574 4.312127 6.390245 6.560753 37 H 6.992286 4.638615 5.929276 5.349275 7.579683 38 H 3.676279 5.656424 5.115814 5.627082 3.138941 39 H 4.673797 7.271885 3.372226 7.419979 4.258833 40 H 5.013293 8.508951 2.162165 9.982542 6.291764 41 H 5.752793 9.428332 2.144642 9.837122 5.505504 42 H 1.081205 6.933259 5.137612 8.217353 3.149046 43 H 7.602577 1.080620 9.816387 2.947120 8.460725 44 H 3.135031 8.473590 6.176468 8.521338 1.081467 45 H 8.944313 2.725137 11.329620 2.165027 9.367718 46 H 7.483444 4.041559 8.876582 2.146432 7.166021 47 H 10.711971 5.065680 13.185176 3.407462 10.756204 48 H 9.545974 5.899337 11.167633 3.408630 8.920416 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137005 8.074141 7.515958 8.388965 33 H 5.702564 5.025369 6.817143 6.259716 7.062545 34 H 7.053610 6.555508 8.283014 7.861989 8.645570 35 H 6.244830 4.653646 7.180616 5.842811 7.012840 36 H 7.699454 6.337541 8.754501 7.578684 8.706220 37 H 6.537401 5.502674 7.626090 6.756106 7.725684 38 H 6.922986 5.327121 7.787109 6.403027 7.564508 39 H 8.795970 7.039740 9.685871 8.116161 9.387699 40 H 11.140767 10.253858 12.380368 11.585377 12.589243 41 H 11.208768 9.502713 12.145389 10.583300 11.865242 42 H 9.154029 8.591942 10.284683 9.786095 10.577674 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592886 8.246338 10.320228 9.076042 10.086467 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382859 3.255852 0.000000 34 H 10.009789 2.600640 1.779359 0.000000 35 H 8.253077 3.058782 4.262306 4.741960 0.000000 36 H 9.983804 2.497217 4.715087 4.522290 1.776201 37 H 9.031942 2.474114 4.856187 4.871233 1.774238 38 H 8.735334 4.031689 2.595586 3.460930 3.485530 39 H 10.537984 4.316346 4.524813 4.583190 3.536933 40 H 13.947802 4.492462 6.144167 4.647942 6.436530 41 H 13.011053 5.802903 6.595922 6.117686 5.550428 42 H 11.855587 4.892669 3.584225 2.543385 6.828137 43 H 6.630503 5.142561 4.653882 5.377225 5.923063 44 H 11.074437 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856642 7.034470 6.728124 46 H 4.595268 5.568568 4.592281 6.086572 3.763753 47 H 2.674669 8.952494 7.678828 9.101140 8.210636 48 H 2.674656 8.044180 6.784411 8.412323 6.042134 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982936 4.816759 0.000000 39 H 3.162286 4.703714 2.407472 0.000000 40 H 4.931374 6.133368 6.047611 4.950174 0.000000 41 H 4.514428 6.282041 4.762392 2.499009 4.299208 42 H 6.394151 7.165909 4.506797 5.344440 4.653016 43 H 6.815862 5.598928 6.651019 8.332540 9.348812 44 H 7.244214 8.325856 3.662486 4.640548 7.107494 45 H 8.026951 6.782019 7.417715 9.289834 11.168917 46 H 5.484514 4.851566 4.468727 6.039663 9.508431 47 H 9.750029 8.557644 8.798352 10.735804 13.276498 48 H 7.809893 7.144164 6.524126 8.104378 11.935743 41 42 43 44 45 41 H 0.000000 42 H 6.217643 0.000000 43 H 10.473568 7.597253 0.000000 44 H 5.767384 4.166331 9.282286 0.000000 45 H 11.639431 9.143783 2.246341 10.010985 0.000000 46 H 8.494623 8.087778 4.795980 7.560116 4.296988 47 H 13.190855 11.066340 4.697617 11.212176 2.451832 48 H 10.536113 10.232426 6.345081 9.104438 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3977419578 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2394 718. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000452 -0.000002882 -0.000001960 2 9 0.000000319 -0.000002231 -0.000000705 3 9 -0.000000072 0.000001170 -0.000000176 4 8 -0.000000196 0.000001367 0.000000565 5 7 0.000000072 -0.000001063 0.000002595 6 7 0.000000034 -0.000000181 -0.000001270 7 7 -0.000000290 0.000000257 0.000003578 8 7 -0.000000132 -0.000001029 0.000004709 9 7 -0.000000357 0.000002456 0.000000003 10 6 0.000000062 0.000000098 0.000000032 11 6 0.000000225 -0.000000412 -0.000001495 12 6 0.000000053 -0.000001218 0.000001204 13 6 0.000000032 0.000000317 0.000000057 14 6 0.000000033 0.000001001 -0.000002636 15 6 0.000000184 -0.000000985 -0.000001533 16 6 0.000000054 -0.000000847 -0.000000284 17 6 -0.000000346 0.000001777 0.000000166 18 6 0.000000262 -0.000001057 -0.000001326 19 6 0.000000063 -0.000000555 -0.000000506 20 6 -0.000000286 0.000002053 0.000000310 21 6 0.000000017 -0.000001842 0.000003539 22 6 0.000000404 -0.000002538 -0.000001726 23 6 -0.000000082 0.000000905 -0.000000170 24 6 0.000000103 -0.000000322 -0.000001034 25 6 -0.000000327 0.000000154 0.000004807 26 6 0.000000200 -0.000001146 -0.000001181 27 6 -0.000000150 0.000001238 -0.000000659 28 6 0.000000072 -0.000000474 -0.000000786 29 6 -0.000000302 0.000001980 -0.000000517 30 6 -0.000000207 0.000001086 -0.000000445 31 6 0.000000083 0.000001957 -0.000000394 32 1 0.000000248 -0.000001276 -0.000001986 33 1 0.000000092 -0.000001419 0.000001332 34 1 0.000000220 -0.000002394 0.000000832 35 1 -0.000000093 0.000001927 -0.000002264 36 1 -0.000000031 0.000001430 -0.000002697 37 1 0.000000137 0.000000678 -0.000003801 38 1 -0.000000273 0.000001369 0.000001696 39 1 -0.000000333 0.000002677 0.000000618 40 1 0.000000227 -0.000001478 -0.000000750 41 1 -0.000000392 0.000003195 0.000000528 42 1 0.000000132 -0.000002936 0.000003215 43 1 0.000000522 -0.000003462 -0.000001850 44 1 -0.000000445 0.000001007 0.000005644 45 1 0.000000354 -0.000002347 -0.000001499 46 1 -0.000000189 0.000001887 -0.000000631 47 1 0.000000210 -0.000001073 -0.000000999 48 1 -0.000000359 0.000003184 -0.000000154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005644 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000261 RMS 0.000000035 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= -2.27D-12 DEPred=-1.53D-11 R= 1.48D-01 Trust test= 1.48D-01 RLast= 7.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.54155620D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.49397 0.50603 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 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A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 -0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 -0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-4.988067D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701406 2.561199 2 9 0 -3.564267 -1.136273 1.728156 3 9 0 -6.998730 -1.092918 -1.443917 4 8 0 -0.864807 0.296729 -1.249744 5 7 0 -2.135870 2.031930 0.742654 6 7 0 1.551016 -1.019916 0.226966 7 7 0 -1.833836 2.740132 -0.365734 8 7 0 -3.515657 3.729803 0.759714 9 7 0 8.659644 0.910997 -1.678098 10 6 0 -1.554958 -0.206888 -0.135092 11 6 0 -0.884069 -1.560083 0.255055 12 6 0 -1.434244 0.798759 1.032640 13 6 0 -3.029954 -0.450577 -0.476174 14 6 0 -0.801549 -2.504410 -0.945360 15 6 0 0.479739 -1.381713 0.865186 16 6 0 -3.962326 -0.899060 0.459807 17 6 0 -3.507830 -0.232070 -1.769785 18 6 0 2.650978 -0.965565 1.052786 19 6 0 -5.296981 -1.122455 0.166627 20 6 0 -4.838923 -0.442368 -2.115214 21 6 0 -3.140115 2.632443 1.397400 22 6 0 2.402170 -1.304303 2.359828 23 6 0 -5.712416 -0.884551 -1.134629 24 6 0 3.947830 -0.566671 0.488038 25 6 0 -2.691147 3.746055 -0.312369 26 6 0 5.110777 -0.517977 1.271234 27 6 0 4.033784 -0.223718 -0.869019 28 6 0 6.322885 -0.139000 0.720170 29 6 0 5.241033 0.156778 -1.431905 30 6 0 6.395013 0.201339 -0.638389 31 6 0 7.643404 0.592568 -1.211573 32 1 0 -1.525328 -2.012129 1.017957 33 1 0 -0.377094 1.029833 1.186999 34 1 0 -1.850456 0.392211 1.954307 35 1 0 -0.146622 -2.086749 -1.711466 36 1 0 -1.792539 -2.664981 -1.377554 37 1 0 -0.401306 -3.472354 -0.632970 38 1 0 -1.066607 1.250587 -1.305570 39 1 0 -2.801698 0.105707 -2.519915 40 1 0 -5.984016 -1.469511 0.929109 41 1 0 -5.197463 -0.269623 -3.123643 42 1 0 -3.552795 2.246327 2.319145 43 1 0 3.084787 -1.344075 3.196601 44 1 0 -2.712546 4.514139 -1.073394 45 1 0 5.075990 -0.779181 2.323641 46 1 0 3.135616 -0.260043 -1.474984 47 1 0 7.215975 -0.105213 1.334849 48 1 0 5.296475 0.420262 -2.482800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057351 3.612345 6.180063 2.931923 0.000000 6 N 2.560017 5.332282 8.711794 3.122568 4.813817 7 N 5.913854 4.733422 6.521571 2.773212 1.349556 8 N 7.137548 4.961748 6.344008 4.780264 2.187893 9 N 9.346056 12.853710 15.787818 9.553846 11.120236 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835011 12 C 3.655270 2.960589 6.377718 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417589 2.906504 14 C 3.917912 4.080698 6.375415 2.818337 5.020775 15 C 1.747011 4.142335 7.832169 3.016272 4.302253 16 C 5.222220 1.350345 3.589080 3.734581 3.465060 17 C 6.249070 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254161 9.968281 4.388141 5.656419 19 C 6.530144 2.332566 2.343219 4.864602 4.502729 20 C 7.395752 4.108254 2.353428 4.133872 4.647156 21 C 5.939242 3.806905 6.069622 4.199995 1.340827 22 C 1.710502 6.002133 10.143475 5.124982 5.859992 23 C 7.489819 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635047 11.128189 5.189106 6.620345 25 C 7.055357 5.363134 6.576575 4.013981 2.087973 26 C 4.698444 8.709044 12.423476 6.536565 7.700345 27 C 4.972831 8.081365 11.081624 4.940852 6.763880 28 C 6.072932 9.988311 13.529918 7.465476 8.732925 29 C 6.289788 9.444113 12.303402 6.110160 7.916035 30 C 6.761423 10.323613 13.480220 7.286140 8.833703 31 C 8.185746 11.715067 14.740657 8.513439 10.075961 32 H 2.767334 2.329974 6.071565 3.302965 4.099142 33 H 3.258812 3.891392 7.434639 2.590950 2.072422 34 H 3.393702 2.307500 6.344940 3.353590 2.058699 35 H 4.382833 4.941124 6.928973 2.531787 5.190697 36 H 4.786436 3.888625 5.438770 3.106243 5.164700 37 H 3.829612 4.586558 7.060124 3.847237 5.932807 38 H 5.193123 4.597706 6.379753 0.976568 2.439066 39 H 6.457742 4.491118 4.495504 2.324085 3.846819 40 H 6.933467 2.569963 2.608202 5.837233 5.206061 41 H 8.351483 5.192145 2.596894 4.754383 5.442311 42 H 5.844884 3.433858 6.098005 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169402 6.683901 44 H 7.989798 6.364061 7.067373 4.607797 3.129209 45 H 4.428956 8.668111 12.652738 7.015677 7.900176 46 H 4.904737 7.477721 10.168560 4.045258 6.161138 47 H 6.771442 10.836576 14.517402 8.493569 9.611196 48 H 7.113937 9.933162 12.431455 6.284671 8.260798 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608566 10.732248 12.732892 0.000000 10 C 3.230972 2.969157 4.488046 10.390795 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587265 2.425707 3.605244 10.452141 1.545800 13 C 4.669458 3.409328 4.386217 11.829843 1.533406 14 C 3.018714 5.376504 7.009926 10.085439 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553578 16 C 5.519580 4.296010 4.660024 12.929078 2.574573 17 C 5.495421 3.688848 4.700517 12.221393 2.546873 18 C 1.376535 5.988150 7.756272 6.861725 4.435826 19 C 6.849031 5.215013 5.202814 14.224110 3.864199 20 C 6.830132 4.713760 5.236722 13.573282 3.841973 21 C 6.059402 2.196954 1.323584 12.314884 3.594865 22 C 2.313965 6.459867 7.932418 7.769709 4.804977 23 C 7.391192 5.364039 5.450372 14.493980 4.329291 24 C 2.453224 6.715023 8.616097 5.392294 5.549632 25 C 6.403227 1.322767 1.352569 11.778931 4.116809 26 C 3.743572 7.843633 9.629156 4.830630 6.819571 27 C 2.828295 6.592925 8.676241 4.831228 5.636752 28 C 4.877499 8.717837 10.571948 3.509220 7.924424 29 C 4.213394 7.606853 9.708209 3.509466 6.928165 30 C 5.069971 8.615901 10.612545 2.590977 7.976340 31 C 6.464263 9.754258 11.758098 1.162663 9.295580 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973339 2.730970 4.162089 9.480798 2.159808 34 H 4.067902 3.300848 3.916563 11.132192 2.193589 35 H 2.788840 5.287387 7.161662 9.302576 2.828824 36 H 4.057103 5.499157 6.959189 11.051066 2.764484 37 H 3.250462 6.381108 7.969305 10.119628 3.498866 38 H 3.788905 1.921113 4.050895 9.739305 1.932030 39 H 5.268635 3.538000 4.939612 11.520395 2.709143 40 H 7.581019 6.051587 5.757982 15.063237 4.726869 41 H 7.571756 5.289487 5.822743 13.982234 4.712028 42 H 6.410495 3.226026 2.152651 12.919161 4.004111 43 H 3.358015 7.318732 8.674591 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944664 4.950608 45 H 4.108459 8.207557 9.828184 5.631447 7.095235 46 H 2.446425 5.909901 8.071689 5.650440 4.878485 47 H 5.844300 9.637792 11.410786 3.492092 8.893837 48 H 4.842046 7.791347 9.955934 3.492745 7.269607 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813418 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449976 5.905584 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441084 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431395 22 C 3.910863 4.571910 6.187061 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579221 7.045045 5.325980 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680420 8.326432 6.619275 4.728363 27 C 5.218687 5.878869 7.078290 5.346759 4.120638 28 C 7.360434 7.819851 9.434189 7.689390 5.975593 29 C 6.581057 7.144610 8.348145 6.620532 5.505770 30 C 7.542272 8.027858 9.448878 7.694531 6.305335 31 C 8.916429 9.353219 10.749397 8.998854 7.715491 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919243 6.387163 5.615871 43 H 4.944812 5.449414 7.188719 5.797054 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356976 6.822002 8.582148 6.943216 4.859594 46 H 4.565194 5.319103 6.248854 4.562779 3.713248 47 H 8.300199 8.702573 10.410482 8.673880 6.872183 48 H 7.043915 7.602905 8.608968 6.935656 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286223 6.826506 4.501792 4.967783 22 C 6.654405 7.289135 1.372955 8.007504 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797218 1.469653 9.267078 9.165120 25 C 4.877422 4.314685 7.252676 5.542761 5.040444 26 C 9.117282 9.143847 2.509713 10.483653 10.510484 27 C 8.133858 7.595222 2.481094 9.430985 8.962463 28 C 10.316542 10.141573 3.778457 11.674540 11.520304 29 C 9.454903 8.764016 3.760549 10.735059 10.120841 30 C 10.473365 9.976683 4.270776 11.794202 11.348863 31 C 11.819960 11.195609 5.699072 13.126093 12.557714 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628891 5.466149 5.742813 34 H 2.891523 4.123770 4.787401 4.167559 5.117466 35 H 4.548036 3.839396 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128558 3.842475 37 H 4.527347 4.630582 4.294439 5.488990 5.574075 38 H 4.015311 2.893672 4.928855 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781613 7.099769 4.361675 5.342916 43 H 7.572971 8.328515 2.219775 8.915374 9.581944 44 H 5.763278 4.862503 7.957084 6.323618 5.493071 45 H 9.229269 9.525620 2.744174 10.600428 10.868412 46 H 7.384615 6.650043 2.668755 8.634079 8.002275 47 H 11.240565 11.164893 4.653919 12.608473 12.543412 48 H 9.804333 8.857185 4.628125 11.028180 10.178681 21 22 23 24 25 21 C 0.000000 22 C 6.865942 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829447 2.537078 9.800738 0.000000 25 C 2.089262 7.654321 5.589874 7.957153 0.000000 26 C 8.832796 3.023226 11.093424 1.402929 9.031046 27 C 8.047307 3.775617 9.772189 1.402359 7.829027 28 C 9.883719 4.406633 12.200189 2.424391 9.869780 29 C 9.185725 4.956929 11.006852 2.425270 8.778141 30 C 10.048551 5.215271 12.166152 2.801317 9.758566 31 C 11.280609 6.619937 13.437475 4.229631 10.842325 32 H 4.931892 4.210329 4.841153 5.685563 6.023751 33 H 3.201080 3.814187 6.125397 4.662869 3.870505 34 H 2.644240 4.596459 5.107483 6.057188 4.134350 35 H 6.395063 4.866621 5.723293 4.890092 6.515649 36 H 6.130173 5.780574 4.312120 6.390241 6.560754 37 H 6.992283 4.638616 5.929273 5.349266 7.579683 38 H 3.676276 5.656414 5.115816 5.627081 3.138939 39 H 4.673786 7.271882 3.372226 7.419974 4.258827 40 H 5.013292 8.508957 2.162165 9.982546 6.291771 41 H 5.752781 9.428331 2.144642 9.837117 5.505501 42 H 1.081205 6.933270 5.137599 8.217378 3.149046 43 H 7.602581 1.080620 9.816390 2.947119 8.460716 44 H 3.135031 8.473582 6.176474 8.521345 1.081467 45 H 8.944355 2.725138 11.329627 2.165027 9.367749 46 H 7.483439 4.041559 8.876572 2.146432 7.166007 47 H 10.712016 5.065681 13.185181 3.407462 10.756238 48 H 9.545981 5.899337 11.167623 3.408631 8.920414 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702591 5.025381 6.817171 6.259732 7.062569 34 H 7.053637 6.555519 8.283042 7.862003 8.645592 35 H 6.244821 4.653644 7.180606 5.842808 7.012833 36 H 7.699446 6.337540 8.754492 7.578681 8.706214 37 H 6.537384 5.502671 7.626073 6.756100 7.725672 38 H 6.922991 5.327114 7.787116 6.403023 7.564511 39 H 8.795968 7.039730 9.685869 8.116151 9.387693 40 H 11.140776 10.253857 12.380376 11.585375 12.589247 41 H 11.208766 9.502703 12.145385 10.583289 11.865234 42 H 9.154069 8.591956 10.284725 9.786113 10.577706 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592906 8.246334 10.320251 9.076043 10.086481 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382884 3.255848 0.000000 34 H 10.009812 2.600637 1.779359 0.000000 35 H 8.253069 3.058782 4.262312 4.741961 0.000000 36 H 9.983797 2.497216 4.715089 4.522287 1.776201 37 H 9.031929 2.474114 4.856188 4.871233 1.774238 38 H 8.735338 4.031689 2.595585 3.460929 3.485533 39 H 10.537977 4.316351 4.524812 4.583188 3.536932 40 H 13.947805 4.492463 6.144168 4.647941 6.436519 41 H 13.011044 5.802909 6.595921 6.117684 5.550422 42 H 11.855622 4.892664 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653876 5.377231 5.923065 44 H 11.074454 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841225 5.856672 7.034502 6.728113 46 H 4.595268 5.568568 4.592283 6.086574 3.763757 47 H 2.674670 8.952493 7.678860 9.101172 8.210625 48 H 2.674656 8.044180 6.784423 8.412333 6.042133 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407473 0.000000 40 H 4.931360 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394141 7.165904 4.506794 5.344428 4.653009 43 H 6.815863 5.598931 6.651007 8.332535 9.348820 44 H 7.244218 8.325856 3.662485 4.640543 7.107503 45 H 8.026940 6.781998 7.417724 9.289835 11.168930 46 H 5.484517 4.851572 4.468711 6.039649 9.508425 47 H 9.750018 8.557624 8.798362 10.735803 13.276509 48 H 7.809892 7.144162 6.524119 8.104365 11.935738 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473567 7.597264 0.000000 44 H 5.767384 4.166331 9.282274 0.000000 45 H 11.639432 9.143831 2.246342 10.011013 0.000000 46 H 8.494608 8.087778 4.795979 7.560098 4.296988 47 H 13.190854 11.066390 4.697618 11.212207 2.451832 48 H 10.536098 10.232438 6.345081 9.104432 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975512886 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 3.72D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000439 -0.000002902 -0.000001924 2 9 0.000000276 -0.000002228 -0.000000726 3 9 -0.000000188 0.000001149 -0.000000204 4 8 -0.000000211 0.000001320 0.000000578 5 7 -0.000000088 -0.000000944 0.000002786 6 7 0.000000172 -0.000000172 -0.000001227 7 7 -0.000000209 0.000000275 0.000003405 8 7 -0.000000121 -0.000001187 0.000004914 9 7 -0.000000297 0.000002472 -0.000000025 10 6 -0.000000056 -0.000000056 0.000000090 11 6 0.000000054 -0.000000335 -0.000001602 12 6 0.000000105 -0.000001330 0.000001208 13 6 -0.000000110 0.000000338 -0.000000067 14 6 0.000000028 0.000000999 -0.000002641 15 6 0.000000243 -0.000000970 -0.000001540 16 6 0.000000191 -0.000000784 -0.000000419 17 6 -0.000000117 0.000001751 0.000000464 18 6 0.000000142 -0.000001022 -0.000001402 19 6 0.000000126 -0.000000568 -0.000000402 20 6 -0.000000249 0.000002083 0.000000224 21 6 -0.000000021 -0.000001811 0.000003552 22 6 0.000000432 -0.000002572 -0.000001714 23 6 -0.000000094 0.000000902 -0.000000119 24 6 0.000000106 -0.000000318 -0.000001095 25 6 -0.000000298 0.000000155 0.000004738 26 6 0.000000142 -0.000001129 -0.000001211 27 6 -0.000000086 0.000001228 -0.000000676 28 6 0.000000100 -0.000000417 -0.000000911 29 6 -0.000000213 0.000001942 -0.000000386 30 6 -0.000000108 0.000001143 -0.000000576 31 6 -0.000000216 0.000001864 -0.000000246 32 1 0.000000284 -0.000001297 -0.000001980 33 1 0.000000092 -0.000001380 0.000001340 34 1 0.000000237 -0.000002373 0.000000810 35 1 -0.000000095 0.000001928 -0.000002250 36 1 -0.000000000 0.000001435 -0.000002685 37 1 0.000000146 0.000000674 -0.000003802 38 1 -0.000000255 0.000001429 0.000001656 39 1 -0.000000364 0.000002658 0.000000604 40 1 0.000000212 -0.000001481 -0.000000760 41 1 -0.000000423 0.000003200 0.000000493 42 1 0.000000180 -0.000002878 0.000003111 43 1 0.000000517 -0.000003465 -0.000001841 44 1 -0.000000450 0.000001033 0.000005618 45 1 0.000000380 -0.000002327 -0.000001448 46 1 -0.000000173 0.000001864 -0.000000598 47 1 0.000000194 -0.000001054 -0.000000990 48 1 -0.000000358 0.000003159 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000023 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= 6.37D-12 DEPred=-4.99D-12 R=-1.28D+00 Trust test=-1.28D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-6.50010193D-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: 0.64843 0.35157 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.626122D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701422 2.561193 2 9 0 -3.564264 -1.136266 1.728160 3 9 0 -6.998735 -1.092912 -1.443905 4 8 0 -0.864809 0.296722 -1.249751 5 7 0 -2.135863 2.031929 0.742650 6 7 0 1.551015 -1.019918 0.226964 7 7 0 -1.833833 2.740127 -0.365742 8 7 0 -3.515643 3.729807 0.759715 9 7 0 8.659640 0.911015 -1.678087 10 6 0 -1.554958 -0.206892 -0.135097 11 6 0 -0.884070 -1.560087 0.255051 12 6 0 -1.434238 0.798757 1.032634 13 6 0 -3.029955 -0.450577 -0.476174 14 6 0 -0.801552 -2.504414 -0.945365 15 6 0 0.479738 -1.381719 0.865182 16 6 0 -3.962326 -0.899055 0.459810 17 6 0 -3.507834 -0.232073 -1.769784 18 6 0 2.650977 -0.965570 1.052785 19 6 0 -5.296982 -1.122448 0.166634 20 6 0 -4.838928 -0.442369 -2.115210 21 6 0 -3.140102 2.632447 1.397401 22 6 0 2.402168 -1.304317 2.359824 23 6 0 -5.712420 -0.884547 -1.134621 24 6 0 3.947828 -0.566672 0.488039 25 6 0 -2.691141 3.746054 -0.312374 26 6 0 5.110772 -0.517971 1.271238 27 6 0 4.033784 -0.223720 -0.869019 28 6 0 6.322880 -0.138989 0.720177 29 6 0 5.241032 0.156780 -1.431902 30 6 0 6.395010 0.201347 -0.638383 31 6 0 7.643401 0.592582 -1.211565 32 1 0 -1.525330 -2.012132 1.017952 33 1 0 -0.377087 1.029829 1.186989 34 1 0 -1.850448 0.392211 1.954304 35 1 0 -0.146624 -2.086754 -1.711470 36 1 0 -1.792541 -2.664983 -1.377559 37 1 0 -0.401311 -3.472359 -0.632975 38 1 0 -1.066609 1.250581 -1.305578 39 1 0 -2.801703 0.105700 -2.519917 40 1 0 -5.984016 -1.469500 0.929119 41 1 0 -5.197470 -0.269626 -3.123638 42 1 0 -3.552777 2.246334 2.319150 43 1 0 3.084786 -1.344094 3.196598 44 1 0 -2.712542 4.514137 -1.073400 45 1 0 5.075984 -0.779173 2.323646 46 1 0 3.135617 -0.260051 -1.474985 47 1 0 7.215969 -0.105197 1.334857 48 1 0 5.296476 0.420263 -2.482797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596251 4.267138 6.292363 0.000000 5 N 5.057356 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332279 8.711794 3.122569 4.813810 7 N 5.913862 4.733418 6.521567 2.773212 1.349556 8 N 7.137553 4.961745 6.344012 4.780266 2.187893 9 N 9.346056 12.853704 15.787821 9.553845 11.120220 10 C 3.849589 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655275 2.960588 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080703 6.375419 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016275 4.302252 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249070 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254157 9.968281 4.388143 5.656414 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395751 4.108254 2.353428 4.133872 4.647157 21 C 5.939245 3.806903 6.069627 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124987 5.859992 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635042 11.128189 5.189108 6.620336 25 C 7.055364 5.363131 6.576574 4.013982 2.087973 26 C 4.698444 8.709037 12.423475 6.536565 7.700332 27 C 4.972831 8.081362 11.081628 4.940853 6.763872 28 C 6.072932 9.988304 13.529917 7.465476 8.732910 29 C 6.289788 9.444110 12.303406 6.110161 7.916024 30 C 6.761423 10.323607 13.480222 7.286140 8.833689 31 C 8.185746 11.715061 14.740659 8.513438 10.075945 32 H 2.767333 2.329976 6.071563 3.302964 4.099143 33 H 3.258821 3.891392 7.434639 2.590950 2.072422 34 H 3.393704 2.307499 6.344941 3.353590 2.058699 35 H 4.382830 4.941128 6.928979 2.531785 5.190696 36 H 4.786433 3.888633 5.438774 3.106239 5.164701 37 H 3.829608 4.586563 7.060127 3.847235 5.932807 38 H 5.193130 4.597705 6.379751 0.976568 2.439067 39 H 6.457743 4.491118 4.495504 2.324085 3.846822 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351482 5.192145 2.596894 4.754382 5.442313 42 H 5.844885 3.433859 6.098014 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169408 6.683903 44 H 7.989806 6.364057 7.067370 4.607798 3.129209 45 H 4.428956 8.668103 12.652736 7.015678 7.900163 46 H 4.904737 7.477720 10.168565 4.045261 6.161134 47 H 6.771442 10.836568 14.517400 8.493568 9.611179 48 H 7.113937 9.933159 12.431461 6.284672 8.260789 6 7 8 9 10 6 N 0.000000 7 N 5.093765 0.000000 8 N 6.965252 2.252688 0.000000 9 N 7.608566 10.732235 12.732870 0.000000 10 C 3.230970 2.969156 4.488047 10.390791 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559950 12 C 3.587257 2.425707 3.605244 10.452128 1.545800 13 C 4.669458 3.409325 4.386220 11.829842 1.533406 14 C 3.018717 5.376502 7.009928 10.085444 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519579 4.296006 4.660025 12.929075 2.574573 17 C 5.495421 3.688847 4.700523 12.221394 2.546873 18 C 1.376535 5.988149 7.756265 6.861725 4.435825 19 C 6.849030 5.215009 5.202815 14.224109 3.864199 20 C 6.830133 4.713758 5.236728 13.573285 3.841973 21 C 6.059394 2.196954 1.323584 12.314863 3.594867 22 C 2.313965 6.459872 7.932417 7.769709 4.804978 23 C 7.391192 5.364035 5.450376 14.493982 4.329291 24 C 2.453224 6.715018 8.616086 5.392294 5.549630 25 C 6.403222 1.322767 1.352569 11.778915 4.116809 26 C 3.743572 7.843625 9.629139 4.830630 6.819568 27 C 2.828295 6.592921 8.676232 4.831228 5.636751 28 C 4.877499 8.717827 10.571929 3.509220 7.924420 29 C 4.213394 7.606846 9.708196 3.509466 6.928163 30 C 5.069971 8.615892 10.612528 2.590977 7.976336 31 C 6.464263 9.754247 11.758078 1.162663 9.295577 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973329 2.730971 4.162088 9.480781 2.159807 34 H 4.067893 3.300848 3.916562 11.132177 2.193589 35 H 2.788843 5.287386 7.161664 9.302581 2.828824 36 H 4.057105 5.499154 6.959192 11.051071 2.764484 37 H 3.250467 6.381107 7.969306 10.119637 3.498866 38 H 3.788905 1.921113 4.050897 9.739301 1.932030 39 H 5.268636 3.538001 4.939620 11.520399 2.709143 40 H 7.581018 6.051582 5.757982 15.063234 4.726869 41 H 7.571758 5.289485 5.822751 13.982239 4.712028 42 H 6.410486 3.226026 2.152651 12.919137 4.004113 43 H 3.358015 7.318739 8.674591 7.741257 5.824142 44 H 7.105957 2.102384 2.149524 11.944650 4.950608 45 H 4.108459 8.207548 9.828165 5.631447 7.095231 46 H 2.446425 5.909900 8.071685 5.650440 4.878485 47 H 5.844300 9.637781 11.410764 3.492092 8.893832 48 H 4.842046 7.791341 9.955923 3.492745 7.269605 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813422 4.486560 17 C 3.570394 3.635377 1.396259 3.628658 4.915838 18 C 3.672381 4.449970 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800129 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609356 6.111031 5.431392 22 C 3.910863 4.571910 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526041 24 C 4.938461 5.579212 7.045044 5.325983 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680409 8.326430 6.619279 4.728363 27 C 5.218687 5.878861 7.078291 5.346762 4.120638 28 C 7.360434 7.819838 9.434186 7.689395 5.975593 29 C 6.581058 7.144600 8.348145 6.620536 5.505770 30 C 7.542273 8.027846 9.448877 7.694536 6.305335 31 C 8.916429 9.353206 10.749396 8.998859 7.715491 32 H 1.094339 2.812403 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537885 1.091003 2.743819 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943598 40 H 5.145097 5.084898 3.426300 5.607376 6.464666 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919249 6.387167 5.615868 43 H 4.944812 5.449414 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821991 8.582145 6.943220 4.859594 46 H 4.565195 5.319098 6.248856 4.562780 3.713248 47 H 8.300199 8.702559 10.410479 8.673885 6.872183 48 H 7.043915 7.602895 8.608969 6.935659 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640167 6.814386 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286229 6.826498 4.501794 4.967789 22 C 6.654403 7.289136 1.372955 8.007501 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917185 7.797219 1.469653 9.267076 9.165121 25 C 4.877419 4.314687 7.252674 5.542758 5.040445 26 C 9.117278 9.143847 2.509713 10.483649 10.510485 27 C 8.133858 7.595225 2.481094 9.430985 8.962467 28 C 10.316538 10.141573 3.778457 11.674536 11.520305 29 C 9.454902 8.764019 3.760549 10.735059 10.120845 30 C 10.473363 9.976685 4.270776 11.794200 11.348866 31 C 11.819957 11.195611 5.699072 13.126091 12.557717 32 H 2.736679 3.856217 4.305583 3.967573 4.822944 33 H 4.135616 4.487369 3.628884 5.466149 5.742814 34 H 2.891524 4.123771 4.787393 4.167560 5.117468 35 H 4.548041 3.839398 4.089588 5.566270 4.988460 36 H 3.346997 3.002519 5.342231 4.128565 3.842475 37 H 4.527350 4.630581 4.294442 5.488994 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676731 4.781622 7.099758 4.361682 5.342925 43 H 7.572968 8.328516 2.219775 8.915371 9.581944 44 H 5.763275 4.862504 7.957084 6.323614 5.493071 45 H 9.229263 9.525619 2.744174 10.600423 10.868411 46 H 7.384616 6.650047 2.668755 8.634082 8.002281 47 H 11.240560 11.164893 4.653919 12.608469 12.543412 48 H 9.804333 8.857189 4.628125 11.028182 10.178687 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039564 8.844993 0.000000 24 C 7.829435 2.537078 9.800738 0.000000 25 C 2.089262 7.654324 5.589873 7.957146 0.000000 26 C 8.832778 3.023226 11.093423 1.402929 9.031034 27 C 8.047296 3.775617 9.772191 1.402359 7.829021 28 C 9.883699 4.406633 12.200188 2.424391 9.869767 29 C 9.185711 4.956929 11.006855 2.425270 8.778132 30 C 10.048533 5.215271 12.166153 2.801317 9.758553 31 C 11.280589 6.619937 13.437477 4.229631 10.842310 32 H 4.931894 4.210329 4.841151 5.685563 6.023752 33 H 3.201079 3.814189 6.125397 4.662857 3.870505 34 H 2.644239 4.596455 5.107485 6.057177 4.134350 35 H 6.395064 4.866620 5.723299 4.890095 6.515649 36 H 6.130178 5.780574 4.312125 6.390243 6.560754 37 H 6.992285 4.638615 5.929275 5.349271 7.579683 38 H 3.676278 5.656420 5.115815 5.627082 3.138940 39 H 4.673793 7.271884 3.372226 7.419977 4.258832 40 H 5.013293 8.508953 2.162165 9.982544 6.291767 41 H 5.752789 9.428332 2.144642 9.837120 5.505504 42 H 1.081205 6.933264 5.137608 8.217362 3.149046 43 H 7.602579 1.080620 9.816388 2.947119 8.460722 44 H 3.135031 8.473588 6.176471 8.521340 1.081467 45 H 8.944335 2.725138 11.329624 2.165027 9.367737 46 H 7.483434 4.041559 8.876576 2.146432 7.166006 47 H 10.711993 5.065680 13.185179 3.407462 10.756222 48 H 9.545969 5.899337 11.167627 3.408631 8.920406 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388964 33 H 5.702577 5.025369 6.817156 6.259718 7.062554 34 H 7.053623 6.555509 8.283027 7.861991 8.645578 35 H 6.244825 4.653647 7.180611 5.842811 7.012838 36 H 7.699450 6.337542 8.754496 7.578684 8.706218 37 H 6.537392 5.502675 7.626081 6.756106 7.725680 38 H 6.922990 5.327115 7.787113 6.403022 7.564509 39 H 8.795970 7.039734 9.685871 8.116155 9.387696 40 H 11.140771 10.253857 12.380372 11.585375 12.589244 41 H 11.208767 9.502708 12.145388 10.583294 11.865239 42 H 9.154047 8.591943 10.284701 9.786098 10.577685 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592898 8.246331 10.320240 9.076036 10.086471 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382868 3.255851 0.000000 34 H 10.009797 2.600639 1.779359 0.000000 35 H 8.253074 3.058782 4.262308 4.741960 0.000000 36 H 9.983801 2.497216 4.715088 4.522289 1.776201 37 H 9.031938 2.474114 4.856187 4.871233 1.774238 38 H 8.735335 4.031689 2.595586 3.460929 3.485531 39 H 10.537981 4.316348 4.524813 4.583189 3.536932 40 H 13.947803 4.492462 6.144168 4.647941 6.436526 41 H 13.011049 5.802905 6.595921 6.117685 5.550425 42 H 11.855599 4.892667 3.584226 2.543385 6.828136 43 H 6.630504 5.142562 4.653880 5.377228 5.923064 44 H 11.074441 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841226 5.856659 7.034487 6.728117 46 H 4.595268 5.568568 4.592275 6.086568 3.763758 47 H 2.674670 8.952493 7.678844 9.101156 8.210630 48 H 2.674656 8.044180 6.784410 8.412322 6.042136 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982938 4.816760 0.000000 39 H 3.162289 4.703716 2.407472 0.000000 40 H 4.931369 6.133366 6.047612 4.950174 0.000000 41 H 4.514428 6.282042 4.762393 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344436 4.653014 43 H 6.815862 5.598929 6.651015 8.332538 9.348815 44 H 7.244216 8.325856 3.662486 4.640547 7.107498 45 H 8.026944 6.782007 7.417723 9.289836 11.168923 46 H 5.484518 4.851573 4.468714 6.039654 9.508427 47 H 9.750023 8.557633 8.798359 10.735805 13.276503 48 H 7.809895 7.144167 6.524118 8.104371 11.935739 41 42 43 44 45 41 H 0.000000 42 H 6.217637 0.000000 43 H 10.473568 7.597258 0.000000 44 H 5.767384 4.166331 9.282282 0.000000 45 H 11.639432 9.143808 2.246341 10.011003 0.000000 46 H 8.494615 8.087771 4.795979 7.560099 4.296988 47 H 13.190855 11.066364 4.697618 11.212193 2.451832 48 H 10.536105 10.232424 6.345081 9.104426 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976670587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3131. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1631 1433. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1279. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3388 483. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000405 -0.000002920 -0.000001777 2 9 0.000000278 -0.000002229 -0.000000761 3 9 -0.000000225 0.000001143 -0.000000221 4 8 -0.000000168 0.000001344 0.000000598 5 7 -0.000000123 -0.000001002 0.000002812 6 7 0.000000321 -0.000000173 -0.000001177 7 7 -0.000000151 0.000000385 0.000003347 8 7 -0.000000136 -0.000001285 0.000004924 9 7 -0.000000295 0.000002458 -0.000000034 10 6 -0.000000157 0.000000007 0.000000019 11 6 0.000000020 -0.000000373 -0.000001614 12 6 0.000000139 -0.000001389 0.000001197 13 6 -0.000000152 0.000000303 -0.000000022 14 6 0.000000020 0.000001007 -0.000002654 15 6 0.000000291 -0.000000948 -0.000001589 16 6 0.000000279 -0.000000754 -0.000000455 17 6 -0.000000094 0.000001759 0.000000504 18 6 0.000000090 -0.000001035 -0.000001538 19 6 0.000000155 -0.000000588 -0.000000339 20 6 -0.000000193 0.000002111 0.000000176 21 6 -0.000000115 -0.000001705 0.000003557 22 6 0.000000450 -0.000002513 -0.000001779 23 6 -0.000000123 0.000000880 -0.000000120 24 6 0.000000078 -0.000000308 -0.000001103 25 6 -0.000000259 0.000000141 0.000004742 26 6 0.000000033 -0.000001163 -0.000001196 27 6 -0.000000098 0.000001217 -0.000000570 28 6 0.000000128 -0.000000460 -0.000000756 29 6 -0.000000380 0.000001939 -0.000000474 30 6 -0.000000178 0.000001124 -0.000000590 31 6 -0.000000036 0.000001926 -0.000000309 32 1 0.000000281 -0.000001286 -0.000001964 33 1 0.000000123 -0.000001385 0.000001344 34 1 0.000000229 -0.000002373 0.000000820 35 1 -0.000000096 0.000001922 -0.000002247 36 1 0.000000011 0.000001437 -0.000002677 37 1 0.000000147 0.000000671 -0.000003795 38 1 -0.000000264 0.000001413 0.000001688 39 1 -0.000000391 0.000002674 0.000000609 40 1 0.000000196 -0.000001492 -0.000000760 41 1 -0.000000435 0.000003202 0.000000488 42 1 0.000000188 -0.000002902 0.000003094 43 1 0.000000505 -0.000003464 -0.000001831 44 1 -0.000000442 0.000001025 0.000005629 45 1 0.000000391 -0.000002331 -0.000001480 46 1 -0.000000141 0.000001884 -0.000000599 47 1 0.000000237 -0.000001067 -0.000000981 48 1 -0.000000341 0.000003171 -0.000000135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001527 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 0.000000043 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= 2.86D-11 DEPred=-1.63D-12 R=-1.76D+01 Trust test=-1.76D+01 RLast= 2.71D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-2.12048857D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231667D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61610 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81054 D6 -0.73050 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00001 -0.00001 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00001 -0.00001 1.10152 D12 -3.12226 -0.00000 0.00000 -0.00001 -0.00001 -3.12227 D13 2.11189 -0.00000 0.00000 -0.00001 -0.00001 2.11188 D14 -2.08498 -0.00000 0.00000 -0.00001 -0.00001 -2.08499 D15 -0.02558 -0.00000 0.00000 -0.00001 -0.00001 -0.02559 D16 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 -0.00000 -3.13755 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00001 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00001 1.24451 D32 -2.99042 -0.00000 0.00000 -0.00001 -0.00001 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00001 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00001 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00001 1.22222 D36 1.17263 0.00000 0.00000 -0.00001 -0.00001 1.17262 D37 -2.94206 -0.00000 0.00000 -0.00001 -0.00001 -2.94206 D38 -0.89382 -0.00000 0.00000 -0.00001 -0.00001 -0.89382 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00000 -0.00000 0.04995 D50 1.12695 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98605 -0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15952 -0.00000 0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91791 -0.00000 0.00000 -0.00002 -0.00002 1.91789 D64 -1.25098 -0.00000 0.00000 -0.00002 -0.00002 -1.25100 D65 -2.18512 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-0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11887 0.00000 0.00000 0.00002 0.00002 -3.11885 D90 0.02297 0.00000 0.00000 0.00002 0.00002 0.02299 D91 0.02157 0.00000 0.00000 0.00002 0.00002 0.02159 D92 -3.11977 -0.00000 0.00000 0.00002 0.00002 -3.11976 D93 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 -0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00023 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13983 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000029 0.000004 NO Predicted change in Energy=-7.642037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701367 2.561209 2 9 0 -3.564270 -1.136288 1.728149 3 9 0 -6.998721 -1.092937 -1.443938 4 8 0 -0.864807 0.296746 -1.249731 5 7 0 -2.135890 2.031932 0.742667 6 7 0 1.551021 -1.019910 0.226967 7 7 0 -1.833849 2.740142 -0.365715 8 7 0 -3.515690 3.729794 0.759721 9 7 0 8.659660 0.910944 -1.678117 10 6 0 -1.554960 -0.206880 -0.135085 11 6 0 -0.884064 -1.560072 0.255060 12 6 0 -1.434258 0.798764 1.032652 13 6 0 -3.029953 -0.450575 -0.476175 14 6 0 -0.801540 -2.504396 -0.945357 15 6 0 0.479743 -1.381696 0.865190 16 6 0 -3.962326 -0.899070 0.459799 17 6 0 -3.507825 -0.232063 -1.769786 18 6 0 2.650983 -0.965550 1.052788 19 6 0 -5.296978 -1.122472 0.166613 20 6 0 -4.838916 -0.442367 -2.115222 21 6 0 -3.140147 2.632433 1.397405 22 6 0 2.402172 -1.304269 2.359833 23 6 0 -5.712410 -0.884563 -1.134644 24 6 0 3.947836 -0.566669 0.488036 25 6 0 -2.691169 3.746058 -0.312353 26 6 0 5.110784 -0.517980 1.271230 27 6 0 4.033791 -0.223724 -0.869024 28 6 0 6.322895 -0.139016 0.720162 29 6 0 5.241042 0.156758 -1.431914 30 6 0 6.395024 0.201314 -0.638400 31 6 0 7.643418 0.592528 -1.211588 32 1 0 -1.525321 -2.012122 1.017961 33 1 0 -0.377110 1.029844 1.187017 34 1 0 -1.850473 0.392211 1.954315 35 1 0 -0.146617 -2.086731 -1.711463 36 1 0 -1.792529 -2.664973 -1.377550 37 1 0 -0.401291 -3.472339 -0.632968 38 1 0 -1.066610 1.250604 -1.305553 39 1 0 -2.801693 0.105724 -2.519911 40 1 0 -5.984014 -1.469538 0.929089 41 1 0 -5.197452 -0.269618 -3.123651 42 1 0 -3.552833 2.246309 2.319144 43 1 0 3.084788 -1.344031 3.196608 44 1 0 -2.712566 4.514147 -1.073373 45 1 0 5.075997 -0.779179 2.323638 46 1 0 3.135622 -0.260045 -1.474987 47 1 0 7.215987 -0.105235 1.334838 48 1 0 5.296485 0.420236 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430766 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596233 4.267137 6.292364 0.000000 5 N 5.057334 3.612349 6.180063 2.931923 0.000000 6 N 2.560017 5.332288 8.711794 3.122570 4.813834 7 N 5.913834 4.733428 6.521577 2.773214 1.349556 8 N 7.137532 4.961750 6.344001 4.780261 2.187893 9 N 9.346056 12.853726 15.787820 9.553859 11.120283 10 C 3.849578 2.893574 5.668573 1.404416 2.473904 11 C 2.830286 3.087570 6.363477 2.390092 3.835012 12 C 3.655254 2.960591 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906503 14 C 3.917920 4.080690 6.375410 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016268 4.302255 16 C 5.222220 1.350345 3.589080 3.734581 3.465062 17 C 6.249067 3.613359 3.610213 2.745113 3.649698 18 C 2.535368 6.254169 9.968282 4.388138 5.656431 19 C 6.530146 2.332566 2.343219 4.864602 4.502730 20 C 7.395751 4.108254 2.353428 4.133873 4.647153 21 C 5.939227 3.806906 6.069613 4.199992 1.340827 22 C 1.710503 6.002139 10.143477 5.124973 5.859988 23 C 7.489820 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635057 11.128190 5.189109 6.620369 25 C 7.055338 5.363139 6.576577 4.013980 2.087973 26 C 4.698443 8.709056 12.423479 6.536567 7.700371 27 C 4.972832 8.081375 11.081624 4.940859 6.763911 28 C 6.072932 9.988325 13.529921 7.465482 8.732959 29 C 6.289788 9.444125 12.303402 6.110170 7.916073 30 C 6.761423 10.323627 13.480222 7.286149 8.833742 31 C 8.185746 11.715082 14.740659 8.513450 10.076004 32 H 2.767336 2.329971 6.071569 3.302965 4.099140 33 H 3.258791 3.891393 7.434639 2.590950 2.072422 34 H 3.393690 2.307501 6.344939 3.353590 2.058699 35 H 4.382840 4.941116 6.928963 2.531789 5.190698 36 H 4.786442 3.888612 5.438762 3.106249 5.164700 37 H 3.829626 4.586550 7.060121 3.847238 5.932807 38 H 5.193106 4.597707 6.379755 0.976568 2.439065 39 H 6.457737 4.491117 4.495504 2.324085 3.846815 40 H 6.933471 2.569963 2.608202 5.837234 5.206064 41 H 8.351482 5.192145 2.596894 4.754383 5.442307 42 H 5.844874 3.433856 6.097991 4.874746 2.130485 43 H 2.445343 6.812452 11.102922 6.169391 6.683893 44 H 7.989777 6.364067 7.067378 4.607797 3.129209 45 H 4.428955 8.668122 12.652742 7.015677 7.900198 46 H 4.904738 7.477729 10.168558 4.045267 6.161167 47 H 6.771442 10.836591 14.517406 8.493575 9.611230 48 H 7.113937 9.933173 12.431454 6.284684 8.260839 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608566 10.732292 12.732953 0.000000 10 C 3.230979 2.969159 4.488043 10.390810 0.000000 11 C 2.494435 4.447392 5.929824 10.046181 1.559950 12 C 3.587282 2.425707 3.605244 10.452178 1.545800 13 C 4.669462 3.409331 4.386212 11.829854 1.533406 14 C 3.018707 5.376507 7.009923 10.085425 2.550052 15 C 1.298405 4.884402 6.488600 8.867674 2.553578 16 C 5.519585 4.296016 4.660023 12.929090 2.574573 17 C 5.495422 3.688850 4.700508 12.221398 2.546873 18 C 1.376535 5.988156 7.756287 6.861725 4.435829 19 C 6.849033 5.215019 5.202812 14.224118 3.864198 20 C 6.830132 4.713763 5.236712 13.573284 3.841973 21 C 6.059422 2.196954 1.323584 12.314942 3.594863 22 C 2.313965 6.459857 7.932416 7.769709 4.804974 23 C 7.391193 5.364044 5.450365 14.493984 4.329290 24 C 2.453224 6.715041 8.616126 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.778986 4.116809 26 C 3.743572 7.843653 9.629189 4.830630 6.819579 27 C 2.828295 6.592953 8.676276 4.831228 5.636763 28 C 4.877499 8.717864 10.571992 3.509220 7.924434 29 C 4.213394 7.606888 9.708254 3.509467 6.928178 30 C 5.069971 8.615936 10.612594 2.590977 7.976352 31 C 6.464263 9.754299 11.758154 1.162663 9.295595 32 H 3.327768 4.959210 6.082586 10.933755 2.142264 33 H 2.973361 2.730968 4.162090 9.480841 2.159808 34 H 4.067921 3.300848 3.916563 11.132229 2.193589 35 H 2.788834 5.287390 7.161659 9.302563 2.828823 36 H 4.057097 5.499162 6.959184 11.051053 2.764485 37 H 3.250449 6.381110 7.969302 10.119602 3.498866 38 H 3.788911 1.921114 4.050893 9.739327 1.932030 39 H 5.268635 3.537999 4.939601 11.520399 2.709143 40 H 7.581022 6.051594 5.757982 15.063246 4.726869 41 H 7.571755 5.289489 5.822731 13.982233 4.712028 42 H 6.410516 3.226026 2.152651 12.919221 4.004106 43 H 3.358015 7.318716 8.674585 7.741257 5.824136 44 H 7.105973 2.102384 2.149524 11.944719 4.950609 45 H 4.108458 8.207571 9.828212 5.631447 7.095241 46 H 2.446426 5.909928 8.071721 5.650440 4.878496 47 H 5.844300 9.637820 11.410832 3.492093 8.893847 48 H 4.842046 7.791388 9.955984 3.492745 7.269621 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813411 4.486563 17 C 3.570396 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449988 5.905587 4.275575 2.218705 19 C 4.435439 4.400203 2.450311 4.832717 5.824579 20 C 4.744296 4.800126 2.441083 4.681981 6.168738 21 C 4.896116 2.530898 3.609346 6.111025 5.431398 22 C 3.910863 4.571909 6.187060 4.756927 2.436326 23 C 5.069567 5.082651 2.795979 5.174585 6.526043 24 C 4.938461 5.579243 7.045050 5.325972 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680442 8.326438 6.619266 4.728363 27 C 5.218687 5.878895 7.078296 5.346749 4.120638 28 C 7.360434 7.819879 9.434196 7.689379 5.975593 29 C 6.581057 7.144640 8.348153 6.620520 5.505770 30 C 7.542272 8.027889 9.448887 7.694519 6.305335 31 C 8.916429 9.353253 10.749407 8.998841 7.715491 32 H 1.094339 2.812399 2.633399 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124555 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092993 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718729 38 H 3.220052 2.409674 2.727012 3.781538 3.745976 39 H 3.761999 3.869223 2.130359 3.645896 4.943597 40 H 5.145094 5.084899 3.426300 5.607362 6.464669 41 H 5.629056 5.707708 3.426358 5.391033 7.026957 42 H 5.086384 2.870333 3.919234 6.387157 5.615876 43 H 4.944813 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010573 7.275188 6.979243 45 H 6.356976 6.822021 8.582153 6.943208 4.859593 46 H 4.565195 5.319128 6.248859 4.562769 3.713249 47 H 8.300199 8.702601 10.410490 8.673869 6.872183 48 H 7.043915 7.602937 8.608976 6.935644 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640174 6.814385 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745210 4.286213 6.826523 4.501787 4.967772 22 C 6.654408 7.289132 1.372955 8.007507 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917194 7.797218 1.469653 9.267083 9.165119 25 C 4.877425 4.314682 7.252685 5.542764 5.040442 26 C 9.117290 9.143848 2.509713 10.483659 10.510485 27 C 8.133865 7.595224 2.481094 9.430989 8.962463 28 C 10.316552 10.141576 3.778457 11.674547 11.520306 29 C 9.454911 8.764019 3.760549 10.735064 10.120841 30 C 10.473375 9.976686 4.270776 11.794209 11.348864 31 C 11.819970 11.195614 5.699072 13.126101 12.557716 32 H 2.736681 3.856225 4.305582 3.967577 4.822953 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891523 4.123768 4.787417 4.167559 5.117465 35 H 4.548028 3.839391 4.089583 5.566254 4.988449 36 H 3.346981 3.002522 5.342226 4.128548 3.842474 37 H 4.527342 4.630583 4.294431 5.488985 5.574075 38 H 4.015313 2.893673 4.928854 5.069002 4.213313 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650576 1.083440 3.410889 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676718 4.781600 7.099790 4.361665 5.342901 43 H 7.572974 8.328511 2.219775 8.915378 9.581942 44 H 5.763283 4.862503 7.957091 6.323624 5.493072 45 H 9.229277 9.525621 2.744174 10.600435 10.868413 46 H 7.384620 6.650043 2.668755 8.634082 8.002274 47 H 11.240576 11.164897 4.653919 12.608482 12.543414 48 H 9.804341 8.857188 4.628125 11.028185 10.178681 21 22 23 24 25 21 C 0.000000 22 C 6.865944 0.000000 23 C 5.039550 8.844996 0.000000 24 C 7.829477 2.537077 9.800740 0.000000 25 C 2.089262 7.654313 5.589876 7.957175 0.000000 26 C 8.832830 3.023225 11.093428 1.402929 9.031071 27 C 8.047342 3.775617 9.772190 1.402359 7.829058 28 C 9.883762 4.406633 12.200193 2.424391 9.869815 29 C 9.185768 4.956928 11.006854 2.425270 8.778182 30 C 10.048598 5.215271 12.166155 2.801317 9.758608 31 C 11.280662 6.619936 13.437480 4.229632 10.842374 32 H 4.931889 4.210330 4.841157 5.685562 6.023751 33 H 3.201082 3.814183 6.125397 4.662895 3.870504 34 H 2.644240 4.596463 5.107482 6.057212 4.134350 35 H 6.395060 4.866623 5.723284 4.890085 6.515650 36 H 6.130167 5.780576 4.312113 6.390234 6.560756 37 H 6.992280 4.638619 5.929270 5.349250 7.579683 38 H 3.676274 5.656402 5.115819 5.627088 3.138938 39 H 4.673775 7.271877 3.372226 7.419973 4.258822 40 H 5.013289 8.508962 2.162165 9.982552 6.291776 41 H 5.752769 9.428329 2.144642 9.837115 5.505498 42 H 1.081205 6.933278 5.137585 8.217411 3.149046 43 H 7.602579 1.080620 9.816391 2.947119 8.460703 44 H 3.135031 8.473572 6.176478 8.521365 1.081467 45 H 8.944385 2.725137 11.329631 2.165027 9.367769 46 H 7.483471 4.041559 8.876571 2.146432 7.166036 47 H 10.712061 5.065680 13.185186 3.407463 10.756275 48 H 9.546028 5.899336 11.167624 3.408630 8.920460 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451652 2.451499 1.428315 32 H 6.806945 6.137003 8.074138 7.515957 8.388963 33 H 5.702617 5.025414 6.817203 6.259770 7.062606 34 H 7.053662 6.555546 8.283072 7.862034 8.645624 35 H 6.244814 4.653634 7.180597 5.842796 7.012822 36 H 7.699438 6.337532 8.754482 7.578671 8.706203 37 H 6.537368 5.502652 7.626053 6.756078 7.725649 38 H 6.922998 5.327128 7.787127 6.403042 7.564528 39 H 8.795968 7.039730 9.685870 8.116152 9.387695 40 H 11.140784 10.253862 12.380385 11.585381 12.589255 41 H 11.208765 9.502700 12.145384 10.583286 11.865233 42 H 9.154108 8.591993 10.284772 9.786159 10.577756 43 H 2.914465 4.322622 4.250904 5.322125 5.296512 44 H 9.592929 8.246364 10.320284 9.076083 10.086522 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382925 3.255845 0.000000 34 H 10.009847 2.600634 1.779359 0.000000 35 H 8.253057 3.058782 4.262318 4.741962 0.000000 36 H 9.983785 2.497216 4.715091 4.522284 1.776201 37 H 9.031904 2.474115 4.856190 4.871232 1.774238 38 H 8.735358 4.031689 2.595583 3.460928 3.485535 39 H 10.537980 4.316357 4.524811 4.583186 3.536930 40 H 13.947814 4.492464 6.144168 4.647941 6.436509 41 H 13.011043 5.802915 6.595920 6.117682 5.550416 42 H 11.855678 4.892659 3.584231 2.543386 6.828128 43 H 6.630503 5.142563 4.653867 5.377232 5.923069 44 H 11.074503 6.955244 4.764881 5.186566 7.110756 45 H 4.579417 6.841224 5.856693 7.034524 6.728107 46 H 4.595268 5.568568 4.592316 6.086599 3.763747 47 H 2.674670 8.952491 7.678892 9.101203 8.210616 48 H 2.674656 8.044179 6.784463 8.412364 6.042120 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982949 4.816763 0.000000 39 H 3.162303 4.703724 2.407473 0.000000 40 H 4.931347 6.133353 6.047616 4.950174 0.000000 41 H 4.514432 6.282045 4.762396 2.499009 4.299208 42 H 6.394130 7.165899 4.506791 5.344415 4.653000 43 H 6.815866 5.598938 6.650992 8.332529 9.348826 44 H 7.244222 8.325858 3.662485 4.640539 7.107511 45 H 8.026933 6.781984 7.417727 9.289834 11.168939 46 H 5.484509 4.851554 4.468727 6.039649 9.508428 47 H 9.750009 8.557603 8.798373 10.735804 13.276519 48 H 7.809881 7.144138 6.524141 8.104368 11.935743 41 42 43 44 45 41 H 0.000000 42 H 6.217610 0.000000 43 H 10.473564 7.597269 0.000000 44 H 5.767383 4.166331 9.282258 0.000000 45 H 11.639432 9.143867 2.246341 10.011029 0.000000 46 H 8.494604 8.087809 4.795979 7.560126 4.296988 47 H 13.190854 11.066440 4.697617 11.212241 2.451832 48 H 10.536095 10.232484 6.345080 9.104478 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970868911 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 957. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 957. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000522 -0.000002854 -0.000002173 2 9 0.000000328 -0.000002230 -0.000000633 3 9 0.000000002 0.000001184 -0.000000147 4 8 -0.000000219 0.000001344 0.000000512 5 7 0.000000113 -0.000001076 0.000002635 6 7 -0.000000217 -0.000000209 -0.000001277 7 7 -0.000000361 0.000000136 0.000003674 8 7 -0.000000162 -0.000000888 0.000004717 9 7 -0.000000325 0.000002475 -0.000000002 10 6 0.000000219 -0.000000004 0.000000185 11 6 0.000000220 -0.000000309 -0.000001492 12 6 0.000000026 -0.000001167 0.000001244 13 6 0.000000117 0.000000376 -0.000000011 14 6 0.000000066 0.000000991 -0.000002622 15 6 0.000000123 -0.000000991 -0.000001544 16 6 -0.000000118 -0.000000913 -0.000000216 17 6 -0.000000384 0.000001776 0.000000097 18 6 0.000000295 -0.000001049 -0.000001147 19 6 0.000000004 -0.000000529 -0.000000618 20 6 -0.000000407 0.000002003 0.000000377 21 6 0.000000192 -0.000001956 0.000003447 22 6 0.000000389 -0.000002625 -0.000001608 23 6 -0.000000013 0.000000933 -0.000000168 24 6 0.000000160 -0.000000340 -0.000000989 25 6 -0.000000379 0.000000191 0.000004780 26 6 0.000000375 -0.000001079 -0.000001219 27 6 -0.000000099 0.000001261 -0.000000871 28 6 0.000000047 -0.000000387 -0.000001068 29 6 0.000000008 0.000001980 -0.000000358 30 6 -0.000000027 0.000001142 -0.000000452 31 6 -0.000000351 0.000001820 -0.000000210 32 1 0.000000254 -0.000001299 -0.000001995 33 1 0.000000029 -0.000001422 0.000001316 34 1 0.000000240 -0.000002381 0.000000804 35 1 -0.000000095 0.000001932 -0.000002266 36 1 -0.000000051 0.000001424 -0.000002716 37 1 0.000000135 0.000000685 -0.000003813 38 1 -0.000000256 0.000001384 0.000001652 39 1 -0.000000303 0.000002661 0.000000594 40 1 0.000000257 -0.000001463 -0.000000764 41 1 -0.000000374 0.000003196 0.000000541 42 1 0.000000117 -0.000002910 0.000003246 43 1 0.000000526 -0.000003463 -0.000001853 44 1 -0.000000462 0.000001025 0.000005629 45 1 0.000000374 -0.000002334 -0.000001437 46 1 -0.000000260 0.000001852 -0.000000627 47 1 0.000000116 -0.000001059 -0.000001021 48 1 -0.000000388 0.000003165 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000062 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= -1.18D-11 DEPred=-7.64D-12 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-3.97237634D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231666D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61610 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 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D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000203 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.439915D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701434 2.561185 2 9 0 -3.564262 -1.136270 1.728158 3 9 0 -6.998738 -1.092905 -1.443902 4 8 0 -0.864811 0.296726 -1.249752 5 7 0 -2.135861 2.031927 0.742656 6 7 0 1.551014 -1.019919 0.226960 7 7 0 -1.833835 2.740127 -0.365736 8 7 0 -3.515640 3.729806 0.759730 9 7 0 8.659643 0.911014 -1.678083 10 6 0 -1.554958 -0.206891 -0.135098 11 6 0 -0.884071 -1.560088 0.255044 12 6 0 -1.434236 0.798754 1.032635 13 6 0 -3.029956 -0.450575 -0.476175 14 6 0 -0.801553 -2.504410 -0.945376 15 6 0 0.479738 -1.381723 0.865175 16 6 0 -3.962326 -0.899055 0.459810 17 6 0 -3.507836 -0.232068 -1.769784 18 6 0 2.650976 -0.965573 1.052781 19 6 0 -5.296983 -1.122446 0.166635 20 6 0 -4.838931 -0.442361 -2.115208 21 6 0 -3.140097 2.632444 1.397412 22 6 0 2.402167 -1.304326 2.359819 23 6 0 -5.712422 -0.884541 -1.134620 24 6 0 3.947828 -0.566673 0.488038 25 6 0 -2.691142 3.746054 -0.312362 26 6 0 5.110763 -0.517932 1.271248 27 6 0 4.033793 -0.223759 -0.869029 28 6 0 6.322872 -0.138950 0.720187 29 6 0 5.241043 0.156741 -1.431911 30 6 0 6.395011 0.201347 -0.638381 31 6 0 7.643403 0.592581 -1.211561 32 1 0 -1.525331 -2.012136 1.017943 33 1 0 -0.377085 1.029825 1.186989 34 1 0 -1.850444 0.392205 1.954304 35 1 0 -0.146624 -2.086748 -1.711479 36 1 0 -1.792542 -2.664977 -1.377571 37 1 0 -0.401313 -3.472357 -0.632989 38 1 0 -1.066611 1.250584 -1.305578 39 1 0 -2.801706 0.105707 -2.519917 40 1 0 -5.984016 -1.469500 0.929119 41 1 0 -5.197474 -0.269616 -3.123635 42 1 0 -3.552768 2.246331 2.319162 43 1 0 3.084785 -1.344110 3.196592 44 1 0 -2.712545 4.514139 -1.073386 45 1 0 5.075967 -0.779099 2.323664 46 1 0 3.135633 -0.260119 -1.475004 47 1 0 7.215953 -0.105127 1.334877 48 1 0 5.296493 0.420194 -2.482813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596252 4.267138 6.292363 0.000000 5 N 5.057357 3.612342 6.180063 2.931924 0.000000 6 N 2.560017 5.332278 8.711795 3.122570 4.813808 7 N 5.913864 4.733416 6.521564 2.773212 1.349556 8 N 7.137553 4.961745 6.344013 4.780267 2.187893 9 N 9.346056 12.853704 15.787825 9.553849 11.120221 10 C 3.849589 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363476 2.390092 3.835011 12 C 3.655275 2.960588 6.377719 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917909 4.080705 6.375420 2.818334 5.020775 15 C 1.747011 4.142333 7.832168 3.016276 4.302252 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649704 18 C 2.535367 6.254155 9.968281 4.388145 5.656411 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647158 21 C 5.939244 3.806904 6.069630 4.199998 1.340827 22 C 1.710502 6.002126 10.143471 5.124989 5.859991 23 C 7.489815 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635040 11.128190 5.189110 6.620334 25 C 7.055366 5.363129 6.576572 4.013982 2.087973 26 C 4.698444 8.709028 12.423472 6.536558 7.700308 27 C 4.972832 8.081368 11.081635 4.940868 6.763895 28 C 6.072932 9.988297 13.529915 7.465471 8.732890 29 C 6.289788 9.444115 12.303414 6.110174 7.916045 30 C 6.761423 10.323607 13.480225 7.286143 8.833689 31 C 8.185746 11.715061 14.740663 8.513442 10.075946 32 H 2.767332 2.329976 6.071561 3.302964 4.099143 33 H 3.258823 3.891392 7.434639 2.590949 2.072422 34 H 3.393702 2.307499 6.344942 3.353590 2.058699 35 H 4.382830 4.941130 6.928982 2.531785 5.190696 36 H 4.786433 3.888636 5.438776 3.106237 5.164700 37 H 3.829607 4.586564 7.060127 3.847235 5.932807 38 H 5.193133 4.597705 6.379750 0.976568 2.439068 39 H 6.457743 4.491118 4.495504 2.324085 3.846824 40 H 6.933461 2.569963 2.608202 5.837233 5.206059 41 H 8.351481 5.192145 2.596894 4.754383 5.442314 42 H 5.844883 3.433861 6.098020 4.874753 2.130485 43 H 2.445343 6.812439 11.102915 6.169410 6.683904 44 H 7.989808 6.364054 7.067366 4.607798 3.129209 45 H 4.428957 8.668089 12.652728 7.015664 7.900121 46 H 4.904738 7.477733 10.168578 4.045289 6.161180 47 H 6.771442 10.836557 14.517395 8.493558 9.611147 48 H 7.113937 9.933169 12.431473 6.284692 8.260825 6 7 8 9 10 6 N 0.000000 7 N 5.093765 0.000000 8 N 6.965250 2.252688 0.000000 9 N 7.608567 10.732240 12.732871 0.000000 10 C 3.230970 2.969155 4.488048 10.390793 0.000000 11 C 2.494436 4.447389 5.929826 10.046183 1.559949 12 C 3.587255 2.425707 3.605244 10.452128 1.545800 13 C 4.669458 3.409323 4.386221 11.829845 1.533406 14 C 3.018718 5.376501 7.009929 10.085445 2.550051 15 C 1.298405 4.884405 6.488597 8.867675 2.553579 16 C 5.519579 4.296004 4.660025 12.929077 2.574573 17 C 5.495422 3.688845 4.700526 12.221399 2.546873 18 C 1.376535 5.988150 7.756263 6.861725 4.435824 19 C 6.849030 5.215006 5.202816 14.224111 3.864199 20 C 6.830134 4.713756 5.236731 13.573290 3.841973 21 C 6.059392 2.196954 1.323584 12.314862 3.594868 22 C 2.313965 6.459874 7.932415 7.769709 4.804978 23 C 7.391193 5.364033 5.450377 14.493985 4.329291 24 C 2.453224 6.715019 8.616084 5.392294 5.549630 25 C 6.403222 1.322767 1.352568 11.778920 4.116809 26 C 3.743573 7.843603 9.629110 4.830630 6.819560 27 C 2.828295 6.592950 8.676259 4.831228 5.636762 28 C 4.877500 8.717808 10.571904 3.509220 7.924414 29 C 4.213394 7.606872 9.708222 3.509466 6.928173 30 C 5.069972 8.615895 10.612528 2.590977 7.976338 31 C 6.464263 9.754251 11.758078 1.162663 9.295578 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973327 2.730972 4.162088 9.480780 2.159807 34 H 4.067891 3.300848 3.916562 11.132175 2.193589 35 H 2.788844 5.287385 7.161665 9.302582 2.828824 36 H 4.057106 5.499151 6.959193 11.051072 2.764483 37 H 3.250468 6.381106 7.969307 10.119638 3.498866 38 H 3.788907 1.921113 4.050899 9.739305 1.932030 39 H 5.268638 3.538000 4.939623 11.520404 2.709143 40 H 7.581017 6.051579 5.757982 15.063236 4.726869 41 H 7.571759 5.289483 5.822754 13.982246 4.712028 42 H 6.410483 3.226026 2.152651 12.919134 4.004115 43 H 3.358015 7.318743 8.674591 7.741258 5.824143 44 H 7.105958 2.102384 2.149524 11.944656 4.950607 45 H 4.108461 8.207508 9.828114 5.631446 7.095217 46 H 2.446425 5.909955 8.071739 5.650440 4.878506 47 H 5.844301 9.637749 11.410723 3.492092 8.893822 48 H 4.842046 7.791386 9.955969 3.492745 7.269621 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523989 2.526589 0.000000 14 C 1.529562 3.901757 3.066622 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813424 4.486560 17 C 3.570394 3.635377 1.396259 3.628658 4.915838 18 C 3.672382 4.449967 5.905584 4.275582 2.218705 19 C 4.435441 4.400202 2.450311 4.832730 5.824576 20 C 4.744294 4.800129 2.441084 4.681985 6.168738 21 C 4.896119 2.530898 3.609358 6.111032 5.431392 22 C 3.910863 4.571909 6.187060 4.756925 2.436326 23 C 5.069566 5.082652 2.795979 5.174594 6.526041 24 C 4.938462 5.579210 7.045045 5.325985 3.582484 25 C 5.634057 3.474969 4.213470 6.560454 6.142896 26 C 6.169019 6.680390 8.326424 6.619289 4.728364 27 C 5.218688 5.878878 7.078300 5.346753 4.120638 28 C 7.360435 7.819823 9.434181 7.689403 5.975594 29 C 6.581059 7.144614 8.348154 6.620529 5.505770 30 C 7.542274 8.027845 9.448879 7.694537 6.305335 31 C 8.916430 9.353205 10.749398 8.998860 7.715492 32 H 1.094339 2.812404 2.633393 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149454 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124544 35 H 2.165274 4.185001 3.537887 1.091003 2.743818 36 H 2.170606 4.234963 2.692078 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409676 2.727008 3.781532 3.745985 39 H 3.761995 3.869227 2.130359 3.645889 4.943599 40 H 5.145097 5.084898 3.426300 5.607378 6.464665 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086389 2.870333 3.919252 6.387169 5.615866 43 H 4.944812 5.449415 7.188719 5.797052 3.496168 44 H 6.481070 4.457969 5.010568 7.275184 6.979246 45 H 6.356979 6.821958 8.582133 6.943238 4.859596 46 H 4.565195 5.319132 6.248874 4.562760 3.713249 47 H 8.300201 8.702535 10.410470 8.673898 6.872184 48 H 7.043916 7.602921 8.608983 6.935646 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640166 6.814387 0.000000 19 C 1.384617 2.782721 7.998744 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286232 6.826494 4.501796 4.967793 22 C 6.654401 7.289136 1.372955 8.007499 8.555838 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917185 7.797221 1.469654 9.267076 9.165123 25 C 4.877417 4.314687 7.252673 5.542756 5.040445 26 C 9.117271 9.143842 2.509714 10.483643 10.510481 27 C 8.133865 7.595236 2.481094 9.430992 8.962477 28 C 10.316533 10.141570 3.778458 11.674532 11.520303 29 C 9.454909 8.764030 3.760549 10.735066 10.120855 30 C 10.473364 9.976688 4.270777 11.794202 11.348870 31 C 11.819958 11.195615 5.699072 13.126093 12.557721 32 H 2.736678 3.856215 4.305583 3.967573 4.822943 33 H 4.135616 4.487369 3.628881 5.466149 5.742814 34 H 2.891524 4.123772 4.787389 4.167560 5.117469 35 H 4.548043 3.839399 4.089589 5.566272 4.988462 36 H 3.347000 3.002518 5.342232 4.128568 3.842475 37 H 4.527351 4.630580 4.294444 5.488995 5.574075 38 H 4.015309 2.893670 4.928860 5.068997 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650567 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676735 4.781627 7.099753 4.361687 5.342931 43 H 7.572967 8.328516 2.219776 8.915369 9.581944 44 H 5.763272 4.862503 7.957084 6.323611 5.493069 45 H 9.229252 9.525610 2.744175 10.600413 10.868403 46 H 7.384631 6.650066 2.668756 8.634095 8.002297 47 H 11.240551 11.164886 4.653919 12.608461 12.543406 48 H 9.804345 8.857205 4.628125 11.028193 10.178702 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039566 8.844992 0.000000 24 C 7.829431 2.537078 9.800739 0.000000 25 C 2.089262 7.654325 5.589871 7.957146 0.000000 26 C 8.832750 3.023226 11.093419 1.402930 9.031009 27 C 8.047319 3.775618 9.772200 1.402359 7.829051 28 C 9.883675 4.406633 12.200185 2.424391 9.869744 29 C 9.185732 4.956929 11.006863 2.425270 8.778161 30 C 10.048531 5.215272 12.166156 2.801318 9.758556 31 C 11.280587 6.619937 13.437480 4.229632 10.842314 32 H 4.931895 4.210328 4.841150 5.685563 6.023752 33 H 3.201078 3.814188 6.125397 4.662854 3.870506 34 H 2.644239 4.596452 5.107485 6.057173 4.134350 35 H 6.395065 4.866620 5.723301 4.890097 6.515649 36 H 6.130179 5.780574 4.312126 6.390245 6.560752 37 H 6.992286 4.638616 5.929275 5.349273 7.579682 38 H 3.676280 5.656423 5.115814 5.627084 3.138941 39 H 4.673797 7.271885 3.372226 7.419980 4.258832 40 H 5.013294 8.508951 2.162165 9.982543 6.291765 41 H 5.752793 9.428332 2.144642 9.837122 5.505503 42 H 1.081205 6.933259 5.137613 8.217356 3.149046 43 H 7.602577 1.080620 9.816386 2.947120 8.460724 44 H 3.135031 8.473589 6.176468 8.521341 1.081467 45 H 8.944287 2.725138 11.329615 2.165028 9.367690 46 H 7.483480 4.041560 8.876590 2.146432 7.166063 47 H 10.711955 5.065680 13.185173 3.407462 10.756185 48 H 9.546007 5.899337 11.167640 3.408631 8.920455 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137004 8.074142 7.515958 8.388965 33 H 5.702554 5.025389 6.817137 6.259734 7.062552 34 H 7.053604 6.555523 8.283011 7.862003 8.645576 35 H 6.244835 4.653638 7.180620 5.842804 7.012839 36 H 7.699459 6.337535 8.754504 7.578678 8.706219 37 H 6.537409 5.502660 7.626096 6.756094 7.725681 38 H 6.922978 5.327136 7.787103 6.403042 7.564513 39 H 8.795966 7.039747 9.685869 8.116167 9.387701 40 H 11.140765 10.253863 12.380367 11.585381 12.589245 41 H 11.208765 9.502718 12.145387 10.583305 11.865244 42 H 9.154018 8.591963 10.284676 9.786115 10.577681 43 H 2.914465 4.322624 4.250905 5.322127 5.296513 44 H 9.592872 8.246364 10.320218 9.076068 10.086475 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382867 3.255852 0.000000 34 H 10.009795 2.600640 1.779359 0.000000 35 H 8.253075 3.058782 4.262307 4.741960 0.000000 36 H 9.983802 2.497216 4.715087 4.522290 1.776201 37 H 9.031939 2.474114 4.856187 4.871233 1.774238 38 H 8.735339 4.031689 2.595587 3.460930 3.485530 39 H 10.537986 4.316347 4.524813 4.583190 3.536933 40 H 13.947804 4.492462 6.144167 4.647942 6.436528 41 H 13.011054 5.802903 6.595922 6.117686 5.550427 42 H 11.855596 4.892669 3.584225 2.543385 6.828137 43 H 6.630504 5.142561 4.653881 5.377226 5.923063 44 H 11.074447 6.955243 4.764883 5.186565 7.110754 45 H 4.579416 6.841229 5.856621 7.034455 6.728134 46 H 4.595268 5.568567 4.592314 6.086596 3.763736 47 H 2.674669 8.952495 7.678816 9.101131 8.210642 48 H 2.674656 8.044179 6.784437 8.412343 6.042123 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982936 4.816759 0.000000 39 H 3.162286 4.703714 2.407472 0.000000 40 H 4.931372 6.133367 6.047611 4.950174 0.000000 41 H 4.514428 6.282041 4.762392 2.499009 4.299208 42 H 6.394151 7.165909 4.506798 5.344441 4.653018 43 H 6.815862 5.598928 6.651019 8.332540 9.348813 44 H 7.244214 8.325855 3.662486 4.640546 7.107495 45 H 8.026960 6.782037 7.417700 9.289827 11.168913 46 H 5.484501 4.851541 4.468756 6.039675 9.508439 47 H 9.750035 8.557655 8.798341 10.735799 13.276495 48 H 7.809883 7.144144 6.524149 8.104389 11.935749 41 42 43 44 45 41 H 0.000000 42 H 6.217643 0.000000 43 H 10.473568 7.597253 0.000000 44 H 5.767382 4.166331 9.282286 0.000000 45 H 11.639426 9.143759 2.246341 10.010956 0.000000 46 H 8.494631 8.087811 4.795980 7.560160 4.296988 47 H 13.190851 11.066324 4.697618 11.212155 2.451831 48 H 10.536121 10.232457 6.345082 9.104481 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975445715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2517 2093. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2100 114. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 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 0.000000408 -0.000002892 -0.000001834 2 9 0.000000304 -0.000002236 -0.000000699 3 9 -0.000000167 0.000001160 -0.000000203 4 8 -0.000000192 0.000001314 0.000000593 5 7 -0.000000151 -0.000000950 0.000002782 6 7 0.000000209 -0.000000151 -0.000001347 7 7 -0.000000178 0.000000354 0.000003410 8 7 -0.000000094 -0.000001268 0.000004907 9 7 -0.000000289 0.000002449 -0.000000031 10 6 -0.000000087 0.000000084 0.000000067 11 6 0.000000153 -0.000000427 -0.000001572 12 6 0.000000122 -0.000001335 0.000001177 13 6 -0.000000116 0.000000287 -0.000000024 14 6 0.000000022 0.000001001 -0.000002672 15 6 0.000000233 -0.000000994 -0.000001462 16 6 0.000000204 -0.000000743 -0.000000513 17 6 -0.000000165 0.000001776 0.000000419 18 6 0.000000185 -0.000001061 -0.000001410 19 6 0.000000128 -0.000000576 -0.000000396 20 6 -0.000000177 0.000002099 0.000000221 21 6 -0.000000092 -0.000001814 0.000003584 22 6 0.000000380 -0.000002517 -0.000001727 23 6 -0.000000176 0.000000850 -0.000000087 24 6 0.000000089 -0.000000287 -0.000001146 25 6 -0.000000265 0.000000172 0.000004695 26 6 0.000000157 -0.000001157 -0.000001136 27 6 -0.000000129 0.000001239 -0.000000629 28 6 0.000000119 -0.000000431 -0.000000888 29 6 -0.000000299 0.000001962 -0.000000425 30 6 -0.000000116 0.000001120 -0.000000545 31 6 -0.000000149 0.000001905 -0.000000282 32 1 0.000000300 -0.000001271 -0.000001978 33 1 0.000000130 -0.000001404 0.000001347 34 1 0.000000237 -0.000002361 0.000000766 35 1 -0.000000105 0.000001916 -0.000002240 36 1 0.000000008 0.000001436 -0.000002676 37 1 0.000000143 0.000000663 -0.000003799 38 1 -0.000000288 0.000001410 0.000001724 39 1 -0.000000360 0.000002680 0.000000630 40 1 0.000000207 -0.000001488 -0.000000753 41 1 -0.000000429 0.000003201 0.000000477 42 1 0.000000180 -0.000002892 0.000003099 43 1 0.000000550 -0.000003457 -0.000001852 44 1 -0.000000442 0.000001032 0.000005621 45 1 0.000000301 -0.000002365 -0.000001479 46 1 -0.000000154 0.000001882 -0.000000610 47 1 0.000000217 -0.000001074 -0.000000977 48 1 -0.000000366 0.000003159 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001525 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 0.000000037 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= 4.59D-11 DEPred=-1.44D-11 R=-3.19D+00 Trust test=-3.19D+00 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-2.01551935D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.40583 0.59417 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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-3.14006 D97 3.14075 0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 0.00000 0.00000 -3.14112 D102 0.00200 -0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00023 D104 -3.13984 0.00000 0.00000 0.00000 0.00001 -3.13984 D105 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 -0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 -0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 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 0.000021 0.000004 NO Predicted change in Energy=-9.375993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701416 2.561195 2 9 0 -3.564265 -1.136269 1.728159 3 9 0 -6.998734 -1.092914 -1.443910 4 8 0 -0.864809 0.296725 -1.249748 5 7 0 -2.135866 2.031929 0.742652 6 7 0 1.551015 -1.019917 0.226965 7 7 0 -1.833835 2.740129 -0.365739 8 7 0 -3.515649 3.729805 0.759716 9 7 0 8.659642 0.911006 -1.678091 10 6 0 -1.554958 -0.206890 -0.135095 11 6 0 -0.884069 -1.560085 0.255052 12 6 0 -1.434240 0.798758 1.032637 13 6 0 -3.029955 -0.450577 -0.476174 14 6 0 -0.801550 -2.504411 -0.945364 15 6 0 0.479739 -1.381717 0.865183 16 6 0 -3.962326 -0.899057 0.459809 17 6 0 -3.507833 -0.232072 -1.769784 18 6 0 2.650977 -0.965568 1.052785 19 6 0 -5.296982 -1.122450 0.166631 20 6 0 -4.838926 -0.442368 -2.115211 21 6 0 -3.140107 2.632445 1.397401 22 6 0 2.402169 -1.304311 2.359825 23 6 0 -5.712419 -0.884548 -1.134625 24 6 0 3.947829 -0.566672 0.488039 25 6 0 -2.691145 3.746054 -0.312371 26 6 0 5.110774 -0.517971 1.271237 27 6 0 4.033785 -0.223722 -0.869020 28 6 0 6.322882 -0.138991 0.720175 29 6 0 5.241034 0.156776 -1.431904 30 6 0 6.395011 0.201343 -0.638385 31 6 0 7.643403 0.592575 -1.211568 32 1 0 -1.525329 -2.012131 1.017953 33 1 0 -0.377090 1.029831 1.186993 34 1 0 -1.850451 0.392211 1.954305 35 1 0 -0.146623 -2.086751 -1.711470 36 1 0 -1.792540 -2.664981 -1.377558 37 1 0 -0.401308 -3.472356 -0.632974 38 1 0 -1.066609 1.250583 -1.305575 39 1 0 -2.801701 0.105703 -2.519916 40 1 0 -5.984016 -1.469504 0.929115 41 1 0 -5.197467 -0.269624 -3.123640 42 1 0 -3.552784 2.246331 2.319149 43 1 0 3.084786 -1.344087 3.196599 44 1 0 -2.712546 4.514137 -1.073396 45 1 0 5.075985 -0.779172 2.323645 46 1 0 3.135618 -0.260052 -1.474986 47 1 0 7.215970 -0.105200 1.334855 48 1 0 5.296477 0.420258 -2.482799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057354 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711794 3.122568 4.813813 7 N 5.913859 4.733419 6.521568 2.773213 1.349556 8 N 7.137551 4.961745 6.344009 4.780265 2.187893 9 N 9.346056 12.853707 15.787820 9.553846 11.120228 10 C 3.849588 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655273 2.960589 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080703 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832168 3.016274 4.302253 16 C 5.222219 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649703 18 C 2.535367 6.254159 9.968281 4.388142 5.656416 19 C 6.530142 2.332566 2.343219 4.864602 4.502728 20 C 7.395751 4.108254 2.353428 4.133872 4.647157 21 C 5.939243 3.806903 6.069624 4.199996 1.340827 22 C 1.710503 6.002131 10.143474 5.124986 5.859992 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635044 11.128189 5.189108 6.620340 25 C 7.055362 5.363131 6.576573 4.013982 2.087973 26 C 4.698444 8.709040 12.423476 6.536565 7.700336 27 C 4.972831 8.081364 11.081627 4.940854 6.763878 28 C 6.072932 9.988307 13.529917 7.465476 8.732916 29 C 6.289788 9.444112 12.303405 6.110162 7.916031 30 C 6.761423 10.323610 13.480222 7.286141 8.833696 31 C 8.185746 11.715064 14.740659 8.513439 10.075953 32 H 2.767333 2.329976 6.071564 3.302964 4.099143 33 H 3.258818 3.891392 7.434639 2.590950 2.072422 34 H 3.393702 2.307499 6.344941 3.353590 2.058699 35 H 4.382831 4.941127 6.928977 2.531785 5.190696 36 H 4.786434 3.888631 5.438773 3.106240 5.164700 37 H 3.829610 4.586562 7.060126 3.847235 5.932807 38 H 5.193127 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846821 40 H 6.933465 2.569963 2.608202 5.837233 5.206060 41 H 8.351482 5.192145 2.596894 4.754382 5.442312 42 H 5.844884 3.433858 6.098011 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169405 6.683902 44 H 7.989803 6.364057 7.067370 4.607798 3.129209 45 H 4.428956 8.668106 12.652737 7.015677 7.900166 46 H 4.904737 7.477722 10.168564 4.045262 6.161139 47 H 6.771442 10.836571 14.517401 8.493568 9.611185 48 H 7.113937 9.933162 12.431459 6.284673 8.260796 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608566 10.732242 12.732881 0.000000 10 C 3.230971 2.969157 4.488047 10.390793 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559949 12 C 3.587260 2.425707 3.605244 10.452134 1.545800 13 C 4.669458 3.409326 4.386218 11.829843 1.533406 14 C 3.018715 5.376503 7.009927 10.085441 2.550051 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519580 4.296007 4.660024 12.929077 2.574573 17 C 5.495421 3.688847 4.700521 12.221394 2.546873 18 C 1.376535 5.988150 7.756268 6.861725 4.435825 19 C 6.849031 5.215009 5.202814 14.224110 3.864199 20 C 6.830132 4.713758 5.236725 13.573284 3.841973 21 C 6.059398 2.196954 1.323584 12.314873 3.594866 22 C 2.313965 6.459870 7.932417 7.769709 4.804978 23 C 7.391192 5.364036 5.450374 14.493982 4.329291 24 C 2.453224 6.715021 8.616091 5.392294 5.549631 25 C 6.403225 1.322767 1.352568 11.778924 4.116809 26 C 3.743572 7.843628 9.629145 4.830630 6.819569 27 C 2.828295 6.592926 8.676238 4.831228 5.636752 28 C 4.877499 8.717831 10.571936 3.509220 7.924421 29 C 4.213394 7.606851 9.708204 3.509466 6.928165 30 C 5.069971 8.615897 10.612536 2.590977 7.976338 31 C 6.464263 9.754253 11.758087 1.162663 9.295579 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973333 2.730971 4.162088 9.480789 2.159807 34 H 4.067897 3.300848 3.916562 11.132183 2.193589 35 H 2.788842 5.287386 7.161663 9.302578 2.828823 36 H 4.057104 5.499155 6.959191 11.051069 2.764484 37 H 3.250465 6.381107 7.969306 10.119632 3.498866 38 H 3.788906 1.921113 4.050897 9.739304 1.932030 39 H 5.268635 3.538000 4.939617 11.520398 2.709143 40 H 7.581018 6.051583 5.757981 15.063236 4.726869 41 H 7.571757 5.289485 5.822748 13.982238 4.712028 42 H 6.410490 3.226026 2.152651 12.919148 4.004112 43 H 3.358015 7.318737 8.674591 7.741257 5.824142 44 H 7.105959 2.102384 2.149524 11.944658 4.950608 45 H 4.108460 8.207550 9.828170 5.631447 7.095232 46 H 2.446425 5.909905 8.071691 5.650440 4.878487 47 H 5.844300 9.637785 11.410772 3.492092 8.893834 48 H 4.842046 7.791348 9.955932 3.492745 7.269608 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570394 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449972 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431393 22 C 3.910863 4.571910 6.187061 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526041 24 C 4.938461 5.579216 7.045045 5.325982 3.582483 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680412 8.326431 6.619278 4.728364 27 C 5.218687 5.878865 7.078291 5.346760 4.120638 28 C 7.360434 7.819843 9.434187 7.689393 5.975593 29 C 6.581058 7.144605 8.348146 6.620533 5.505770 30 C 7.542273 8.027851 9.448878 7.694533 6.305335 31 C 8.916429 9.353212 10.749397 8.998857 7.715491 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743818 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761995 3.869226 2.130359 3.645890 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919247 6.387166 5.615869 43 H 4.944812 5.449414 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979245 45 H 6.356977 6.821994 8.582146 6.943220 4.859594 46 H 4.565194 5.319102 6.248856 4.562777 3.713248 47 H 8.300199 8.702564 10.410480 8.673883 6.872183 48 H 7.043915 7.602901 8.608970 6.935657 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286227 6.826501 4.501793 4.967787 22 C 6.654404 7.289135 1.372955 8.007502 8.555838 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917186 7.797219 1.469654 9.267077 9.165121 25 C 4.877419 4.314686 7.252675 5.542758 5.040444 26 C 9.117280 9.143846 2.509714 10.483650 10.510484 27 C 8.133859 7.595225 2.481094 9.430986 8.962466 28 C 10.316540 10.141573 3.778457 11.674538 11.520304 29 C 9.454903 8.764019 3.760549 10.735060 10.120844 30 C 10.473364 9.976684 4.270776 11.794202 11.348865 31 C 11.819959 11.195611 5.699072 13.126093 12.557716 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628887 5.466149 5.742814 34 H 2.891524 4.123771 4.787396 4.167560 5.117468 35 H 4.548039 3.839397 4.089587 5.566268 4.988458 36 H 3.346996 3.002519 5.342230 4.128564 3.842475 37 H 4.527350 4.630581 4.294441 5.488994 5.574075 38 H 4.015310 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781619 7.099762 4.361679 5.342922 43 H 7.572970 8.328515 2.219775 8.915372 9.581944 44 H 5.763275 4.862503 7.957085 6.323615 5.493070 45 H 9.229265 9.525619 2.744174 10.600424 10.868411 46 H 7.384617 6.650047 2.668755 8.634082 8.002280 47 H 11.240562 11.164893 4.653919 12.608470 12.543412 48 H 9.804335 8.857189 4.628125 11.028182 10.178686 21 22 23 24 25 21 C 0.000000 22 C 6.865940 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829440 2.537078 9.800738 0.000000 25 C 2.089262 7.654323 5.589873 7.957150 0.000000 26 C 8.832784 3.023226 11.093423 1.402929 9.031038 27 C 8.047303 3.775617 9.772191 1.402359 7.829027 28 C 9.883707 4.406633 12.200188 2.424391 9.869772 29 C 9.185719 4.956929 11.006855 2.425270 8.778139 30 C 10.048541 5.215271 12.166153 2.801317 9.758560 31 C 11.280598 6.619937 13.437477 4.229631 10.842318 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814188 6.125397 4.662862 3.870505 34 H 2.644239 4.596456 5.107484 6.057181 4.134350 35 H 6.395063 4.866620 5.723297 4.890094 6.515649 36 H 6.130176 5.780574 4.312123 6.390242 6.560754 37 H 6.992284 4.638615 5.929275 5.349268 7.579683 38 H 3.676278 5.656418 5.115815 5.627082 3.138940 39 H 4.673791 7.271883 3.372226 7.419976 4.258830 40 H 5.013292 8.508955 2.162165 9.982545 6.291767 41 H 5.752786 9.428331 2.144642 9.837119 5.505503 42 H 1.081205 6.933266 5.137605 8.217369 3.149046 43 H 7.602580 1.080620 9.816389 2.947120 8.460720 44 H 3.135031 8.473586 6.176471 8.521343 1.081467 45 H 8.944341 2.725138 11.329625 2.165027 9.367740 46 H 7.483440 4.041559 8.876575 2.146432 7.166011 47 H 10.712001 5.065681 13.185179 3.407462 10.756228 48 H 9.545977 5.899337 11.167626 3.408631 8.920414 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702581 5.025376 6.817161 6.259725 7.062560 34 H 7.053627 6.555514 8.283032 7.861997 8.645584 35 H 6.244824 4.653644 7.180609 5.842809 7.012836 36 H 7.699448 6.337540 8.754495 7.578682 8.706216 37 H 6.537389 5.502672 7.626078 6.756102 7.725675 38 H 6.922990 5.327116 7.787114 6.403025 7.564511 39 H 8.795969 7.039733 9.685870 8.116154 9.387695 40 H 11.140773 10.253858 12.380374 11.585376 12.589246 41 H 11.208767 9.502707 12.145386 10.583293 11.865237 42 H 9.154055 8.591950 10.284710 9.786106 10.577694 43 H 2.914465 4.322623 4.250905 5.322126 5.296513 44 H 9.592901 8.246336 10.320245 9.076043 10.086477 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382875 3.255850 0.000000 34 H 10.009803 2.600639 1.779359 0.000000 35 H 8.253072 3.058782 4.262309 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031933 2.474114 4.856187 4.871233 1.774238 38 H 8.735337 4.031689 2.595585 3.460929 3.485531 39 H 10.537980 4.316349 4.524812 4.583189 3.536931 40 H 13.947804 4.492463 6.144168 4.647942 6.436524 41 H 13.011047 5.802906 6.595921 6.117685 5.550424 42 H 11.855609 4.892667 3.584227 2.543385 6.828134 43 H 6.630504 5.142562 4.653879 5.377229 5.923064 44 H 11.074449 6.955244 4.764883 5.186566 7.110754 45 H 4.579416 6.841226 5.856663 7.034491 6.728116 46 H 4.595268 5.568568 4.592281 6.086572 3.763756 47 H 2.674669 8.952493 7.678849 9.101161 8.210628 48 H 2.674656 8.044180 6.784417 8.412328 6.042134 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162290 4.703716 2.407472 0.000000 40 H 4.931367 6.133365 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344433 4.653012 43 H 6.815863 5.598930 6.651012 8.332537 9.348818 44 H 7.244216 8.325856 3.662486 4.640546 7.107499 45 H 8.026944 6.782005 7.417722 9.289835 11.168926 46 H 5.484516 4.851570 4.468716 6.039653 9.508427 47 H 9.750022 8.557630 8.798360 10.735804 13.276505 48 H 7.809892 7.144162 6.524121 8.104370 11.935740 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473567 7.597260 0.000000 44 H 5.767383 4.166331 9.282279 0.000000 45 H 11.639432 9.143815 2.246342 10.011005 0.000000 46 H 8.494613 8.087777 4.795979 7.560104 4.296988 47 H 13.190854 11.066373 4.697618 11.212198 2.451832 48 H 10.536103 10.232432 6.345081 9.104434 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976009707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2443. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2480 1009. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2443. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002912 -0.000001886 2 9 0.000000317 -0.000002226 -0.000000741 3 9 -0.000000133 0.000001160 -0.000000194 4 8 -0.000000188 0.000001369 0.000000576 5 7 -0.000000046 -0.000000976 0.000002655 6 7 0.000000129 -0.000000162 -0.000001297 7 7 -0.000000223 0.000000273 0.000003484 8 7 -0.000000179 -0.000001116 0.000004842 9 7 -0.000000250 0.000002483 -0.000000048 10 6 -0.000000022 0.000000071 0.000000030 11 6 0.000000154 -0.000000400 -0.000001548 12 6 0.000000060 -0.000001293 0.000001212 13 6 -0.000000030 0.000000303 0.000000062 14 6 0.000000029 0.000001009 -0.000002643 15 6 0.000000222 -0.000000976 -0.000001516 16 6 0.000000131 -0.000000809 -0.000000360 17 6 -0.000000257 0.000001766 0.000000279 18 6 0.000000212 -0.000001052 -0.000001373 19 6 0.000000106 -0.000000566 -0.000000444 20 6 -0.000000242 0.000002080 0.000000253 21 6 0.000000000 -0.000001834 0.000003593 22 6 0.000000383 -0.000002540 -0.000001734 23 6 -0.000000113 0.000000893 -0.000000133 24 6 0.000000073 -0.000000316 -0.000001072 25 6 -0.000000255 0.000000125 0.000004745 26 6 0.000000217 -0.000001133 -0.000001143 27 6 -0.000000105 0.000001236 -0.000000694 28 6 0.000000128 -0.000000402 -0.000000940 29 6 -0.000000180 0.000001960 -0.000000437 30 6 -0.000000086 0.000001137 -0.000000538 31 6 -0.000000312 0.000001835 -0.000000204 32 1 0.000000252 -0.000001277 -0.000001982 33 1 0.000000102 -0.000001401 0.000001337 34 1 0.000000233 -0.000002382 0.000000815 35 1 -0.000000099 0.000001918 -0.000002253 36 1 -0.000000012 0.000001433 -0.000002687 37 1 0.000000139 0.000000675 -0.000003796 38 1 -0.000000266 0.000001385 0.000001689 39 1 -0.000000356 0.000002671 0.000000614 40 1 0.000000215 -0.000001481 -0.000000753 41 1 -0.000000406 0.000003199 0.000000505 42 1 0.000000166 -0.000002909 0.000003151 43 1 0.000000511 -0.000003468 -0.000001843 44 1 -0.000000447 0.000001019 0.000005631 45 1 0.000000356 -0.000002323 -0.000001487 46 1 -0.000000181 0.000001863 -0.000000621 47 1 0.000000178 -0.000001061 -0.000000980 48 1 -0.000000379 0.000003151 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001524 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 0.000000017 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= -6.32D-11 DEPred=-9.38D-12 R= 6.74D+00 Trust test= 6.74D+00 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-5.39434336D-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: 0.47824 0.52176 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 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A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 -0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 -0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10623 -0.00000 -0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 0.00000 2.25464 A60 2.06896 0.00000 -0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 -0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07366 0.00000 -0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 0.00000 0.00000 3.14071 D5 -2.81055 0.00000 -0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 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0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 -0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 -0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 -0.00000 0.00000 0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 -0.00001 -0.00000 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00001 -0.00000 1.24452 D32 -2.99043 -0.00000 0.00000 -0.00001 -0.00000 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00001 -0.00000 -2.99451 D34 -0.82601 -0.00000 0.00000 -0.00001 -0.00000 -0.82601 D35 1.22223 -0.00000 0.00000 -0.00001 -0.00000 1.22223 D36 1.17263 0.00000 0.00000 -0.00001 -0.00000 1.17262 D37 -2.94206 0.00000 0.00000 -0.00001 -0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 -0.00001 -0.00000 -0.89382 D39 1.16669 -0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 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0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D86 3.13858 -0.00000 -0.00000 -0.00000 -0.00000 3.13858 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00191 D89 -3.11887 -0.00000 -0.00002 0.00000 -0.00002 -3.11889 D90 0.02297 -0.00000 -0.00002 0.00000 -0.00002 0.02295 D91 0.02157 -0.00000 -0.00002 0.00000 -0.00002 0.02155 D92 -3.11977 -0.00000 -0.00002 -0.00000 -0.00002 -3.11979 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00023 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D106 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.817265D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701391 2.561198 2 9 0 -3.564267 -1.136286 1.728150 3 9 0 -6.998727 -1.092923 -1.443927 4 8 0 -0.864809 0.296742 -1.249738 5 7 0 -2.135881 2.031929 0.742667 6 7 0 1.551019 -1.019913 0.226962 7 7 0 -1.833846 2.740138 -0.365717 8 7 0 -3.515673 3.729797 0.759733 9 7 0 8.659656 0.910963 -1.678105 10 6 0 -1.554960 -0.206883 -0.135090 11 6 0 -0.884066 -1.560077 0.255051 12 6 0 -1.434250 0.798759 1.032648 13 6 0 -3.029954 -0.450574 -0.476176 14 6 0 -0.801544 -2.504399 -0.945368 15 6 0 0.479741 -1.381706 0.865182 16 6 0 -3.962326 -0.899066 0.459802 17 6 0 -3.507830 -0.232061 -1.769785 18 6 0 2.650980 -0.965558 1.052784 19 6 0 -5.296980 -1.122464 0.166619 20 6 0 -4.838922 -0.442361 -2.115217 21 6 0 -3.140130 2.632435 1.397414 22 6 0 2.402170 -1.304290 2.359826 23 6 0 -5.712414 -0.884554 -1.134636 24 6 0 3.947834 -0.566670 0.488035 25 6 0 -2.691162 3.746058 -0.312348 26 6 0 5.110773 -0.517944 1.271240 27 6 0 4.033797 -0.223756 -0.869032 28 6 0 6.322883 -0.138975 0.720175 29 6 0 5.241048 0.156731 -1.431919 30 6 0 6.395021 0.201323 -0.638394 31 6 0 7.643415 0.592542 -1.211579 32 1 0 -1.525324 -2.012128 1.017951 33 1 0 -0.377102 1.029836 1.187010 34 1 0 -1.850463 0.392205 1.954312 35 1 0 -0.146619 -2.086733 -1.711473 36 1 0 -1.792534 -2.664971 -1.377562 37 1 0 -0.401298 -3.472343 -0.632982 38 1 0 -1.066611 1.250600 -1.305559 39 1 0 -2.801698 0.105724 -2.519913 40 1 0 -5.984014 -1.469527 0.929098 41 1 0 -5.197460 -0.269611 -3.123645 42 1 0 -3.552810 2.246312 2.319156 43 1 0 3.084787 -1.344061 3.196600 44 1 0 -2.712562 4.514146 -1.073369 45 1 0 5.075978 -0.779114 2.323655 46 1 0 3.135634 -0.260105 -1.475003 47 1 0 7.215968 -0.105164 1.334860 48 1 0 5.296498 0.420184 -2.482821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596239 4.267137 6.292363 0.000000 5 N 5.057340 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332285 8.711795 3.122571 4.813826 7 N 5.913843 4.733423 6.521571 2.773213 1.349556 8 N 7.137537 4.961749 6.344006 4.780264 2.187893 9 N 9.346056 12.853719 15.787824 9.553858 11.120266 10 C 3.849581 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390092 3.835012 12 C 3.655260 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917917 4.080695 6.375414 2.818339 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968282 4.388140 5.656424 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133873 4.647154 21 C 5.939231 3.806906 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124978 5.859988 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635051 11.128190 5.189110 6.620358 25 C 7.055346 5.363136 6.576574 4.013981 2.087973 26 C 4.698444 8.709043 12.423475 6.536560 7.700340 27 C 4.972832 8.081377 11.081631 4.940870 6.763920 28 C 6.072932 9.988313 13.529917 7.465475 8.732928 29 C 6.289788 9.444126 12.303410 6.110179 7.916077 30 C 6.761423 10.323621 13.480224 7.286149 8.833727 31 C 8.185746 11.715075 14.740662 8.513449 10.075988 32 H 2.767335 2.329972 6.071567 3.302965 4.099141 33 H 3.258800 3.891393 7.434639 2.590950 2.072422 34 H 3.393693 2.307500 6.344940 3.353590 2.058699 35 H 4.382837 4.941121 6.928970 2.531788 5.190698 36 H 4.786439 3.888620 5.438767 3.106245 5.164700 37 H 3.829621 4.586554 7.060123 3.847237 5.932807 38 H 5.193114 4.597706 6.379753 0.976568 2.439066 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844874 3.433859 6.098003 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169397 6.683896 44 H 7.989786 6.364062 7.067373 4.607797 3.129209 45 H 4.428955 8.668105 12.652733 7.015665 7.900152 46 H 4.904738 7.477738 10.168571 4.045289 6.161197 47 H 6.771441 10.836575 14.517399 8.493564 9.611188 48 H 7.113937 9.933178 12.431466 6.284698 8.260856 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965268 2.252688 0.000000 9 N 7.608567 10.732280 12.732931 0.000000 10 C 3.230976 2.969158 4.488045 10.390806 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587274 2.425707 3.605244 10.452164 1.545800 13 C 4.669461 3.409328 4.386216 11.829852 1.533406 14 C 3.018710 5.376505 7.009926 10.085431 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519583 4.296011 4.660024 12.929087 2.574573 17 C 5.495422 3.688847 4.700515 12.221400 2.546873 18 C 1.376535 5.988154 7.756278 6.861725 4.435827 19 C 6.849032 5.215014 5.202814 14.224117 3.864199 20 C 6.830133 4.713759 5.236719 13.573288 3.841973 21 C 6.059412 2.196954 1.323584 12.314919 3.594865 22 C 2.313965 6.459862 7.932414 7.769709 4.804975 23 C 7.391193 5.364039 5.450370 14.493987 4.329291 24 C 2.453224 6.715035 8.616112 5.392294 5.549637 25 C 6.403236 1.322767 1.352569 11.778969 4.116809 26 C 3.743573 7.843626 9.629149 4.830630 6.819569 27 C 2.828296 6.592968 8.676287 4.831228 5.636768 28 C 4.877499 8.717838 10.571952 3.509220 7.924424 29 C 4.213394 7.606899 9.708260 3.509466 6.928182 30 C 5.069971 8.615927 10.612575 2.590977 7.976349 31 C 6.464263 9.754288 11.758133 1.162663 9.295591 32 H 3.327768 4.959209 6.082587 10.933756 2.142264 33 H 2.973350 2.730970 4.162089 9.480823 2.159808 34 H 4.067911 3.300848 3.916562 11.132213 2.193589 35 H 2.788837 5.287389 7.161662 9.302569 2.828824 36 H 4.057100 5.499158 6.959188 11.051059 2.764484 37 H 3.250456 6.381109 7.969304 10.119613 3.498866 38 H 3.788910 1.921113 4.050895 9.739324 1.932030 39 H 5.268636 3.537999 4.939610 11.520403 2.709143 40 H 7.581021 6.051588 5.757982 15.063244 4.726869 41 H 7.571757 5.289486 5.822740 13.982240 4.712028 42 H 6.410505 3.226026 2.152651 12.919194 4.004110 43 H 3.358015 7.318725 8.674585 7.741257 5.824138 44 H 7.105969 2.102384 2.149524 11.944705 4.950608 45 H 4.108460 8.207529 9.828154 5.631447 7.095225 46 H 2.446426 5.909967 8.071757 5.650440 4.878511 47 H 5.844300 9.637782 11.410776 3.492092 8.893833 48 H 4.842047 7.791413 9.956006 3.492745 7.269630 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449981 5.905585 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571907 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579232 7.045048 5.325977 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680416 8.326430 6.619279 4.728363 27 C 5.218687 5.878900 7.078302 5.346745 4.120638 28 C 7.360434 7.819854 9.434189 7.689391 5.975593 29 C 6.581058 7.144642 8.348158 6.620519 5.505770 30 C 7.542273 8.027876 9.448886 7.694525 6.305335 31 C 8.916429 9.353240 10.749405 8.998847 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230684 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145095 5.084899 3.426300 5.607368 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919241 6.387162 5.615873 43 H 4.944812 5.449409 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821984 8.582140 6.943226 4.859594 46 H 4.565195 5.319150 6.248873 4.562756 3.713250 47 H 8.300200 8.702568 10.410479 8.673884 6.872183 48 H 7.043916 7.602948 8.608986 6.935637 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286221 6.826512 4.501791 4.967780 22 C 6.654405 7.289133 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917191 7.797220 1.469653 9.267081 9.165121 25 C 4.877422 4.314684 7.252681 5.542761 5.040442 26 C 9.117281 9.143844 2.509713 10.483651 10.510482 27 C 8.133869 7.595233 2.481094 9.430994 8.962472 28 C 10.316543 10.141572 3.778457 11.674540 11.520303 29 C 9.454915 8.764028 3.760549 10.735069 10.120850 30 C 10.473372 9.976689 4.270776 11.794208 11.348868 31 C 11.819968 11.195616 5.699072 13.126100 12.557719 32 H 2.736680 3.856222 4.305583 3.967575 4.822950 33 H 4.135617 4.487368 3.628897 5.466149 5.742813 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548033 3.839394 4.089585 5.566261 4.988454 36 H 3.346987 3.002521 5.342228 4.128555 3.842474 37 H 4.527345 4.630582 4.294436 5.488988 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781611 7.099776 4.361674 5.342913 43 H 7.572971 8.328513 2.219775 8.915374 9.581943 44 H 5.763279 4.862502 7.957089 6.323619 5.493070 45 H 9.229262 9.525612 2.744174 10.600422 10.868405 46 H 7.384631 6.650060 2.668756 8.634093 8.002289 47 H 11.240563 11.164890 4.653918 12.608471 12.543409 48 H 9.804349 8.857202 4.628125 11.028194 10.178695 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829461 2.537077 9.800740 0.000000 25 C 2.089262 7.654316 5.589873 7.957166 0.000000 26 C 8.832791 3.023225 11.093422 1.402930 9.031038 27 C 8.047349 3.775617 9.772197 1.402359 7.829073 28 C 9.883723 4.406633 12.200189 2.424391 9.869782 29 C 9.185770 4.956929 11.006861 2.425270 8.778193 30 C 10.048578 5.215271 12.166157 2.801317 9.758594 31 C 11.280640 6.619936 13.437481 4.229631 10.842359 32 H 4.931891 4.210329 4.841155 5.685562 6.023751 33 H 3.201080 3.814183 6.125396 4.662882 3.870505 34 H 2.644239 4.596458 5.107483 6.057199 4.134350 35 H 6.395063 4.866623 5.723290 4.890089 6.515650 36 H 6.130172 5.780576 4.312118 6.390238 6.560755 37 H 6.992283 4.638619 5.929272 5.349259 7.579683 38 H 3.676276 5.656408 5.115817 5.627087 3.138940 39 H 4.673783 7.271879 3.372226 7.419976 4.258825 40 H 5.013291 8.508958 2.162165 9.982549 6.291772 41 H 5.752778 9.428330 2.144642 9.837118 5.505499 42 H 1.081205 6.933268 5.137596 8.217392 3.149046 43 H 7.602576 1.080620 9.816389 2.947119 8.460709 44 H 3.135031 8.473577 6.176474 8.521358 1.081467 45 H 8.944329 2.725137 11.329621 2.165027 9.367719 46 H 7.483500 4.041560 8.876584 2.146432 7.166077 47 H 10.712008 5.065680 13.185178 3.407463 10.756227 48 H 9.546044 5.899337 11.167635 3.408631 8.920487 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702586 5.025419 6.817174 6.259769 7.062590 34 H 7.053635 6.555547 8.283046 7.862032 8.645610 35 H 6.244825 4.653630 7.180608 5.842794 7.012828 36 H 7.699449 6.337528 8.754493 7.578670 8.706208 37 H 6.537390 5.502646 7.626074 6.756076 7.725659 38 H 6.922985 5.327143 7.787115 6.403053 7.564526 39 H 8.795965 7.039741 9.685868 8.116163 9.387699 40 H 11.140775 10.253865 12.380377 11.585385 12.589252 41 H 11.208763 9.502710 12.145384 10.583297 11.865238 42 H 9.154065 8.591996 10.284729 9.786156 10.577732 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592898 8.246383 10.320252 9.076097 10.086511 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382908 3.255847 0.000000 34 H 10.009831 2.600636 1.779359 0.000000 35 H 8.253063 3.058782 4.262315 4.741962 0.000000 36 H 9.983790 2.497216 4.715090 4.522286 1.776201 37 H 9.031915 2.474114 4.856189 4.871233 1.774238 38 H 8.735355 4.031689 2.595585 3.460929 3.485534 39 H 10.537984 4.316353 4.524812 4.583188 3.536932 40 H 13.947812 4.492463 6.144168 4.647941 6.436516 41 H 13.011049 5.802911 6.595920 6.117683 5.550420 42 H 11.855653 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142562 4.653871 5.377229 5.923067 44 H 11.074490 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841226 5.856650 7.034486 6.728123 46 H 4.595268 5.568567 4.592339 6.086615 3.763732 47 H 2.674670 8.952493 7.678854 9.101169 8.210630 48 H 2.674656 8.044178 6.784472 8.412371 6.042113 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407472 0.000000 40 H 4.931356 6.133358 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762394 2.499009 4.299208 42 H 6.394138 7.165903 4.506794 5.344425 4.653008 43 H 6.815865 5.598935 6.651001 8.332532 9.348821 44 H 7.244219 8.325857 3.662485 4.640541 7.107504 45 H 8.026949 6.782016 7.417705 9.289826 11.168925 46 H 5.484498 4.851532 4.468759 6.039667 9.508438 47 H 9.750023 8.557631 8.798354 10.735799 13.276508 48 H 7.809875 7.144127 6.524162 8.104384 11.935751 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473565 7.597261 0.000000 44 H 5.767381 4.166331 9.282266 0.000000 45 H 11.639425 9.143807 2.246340 10.010981 0.000000 46 H 8.494621 8.087834 4.795980 7.560171 4.296988 47 H 13.190850 11.066384 4.697616 11.212194 2.451832 48 H 10.536111 10.232496 6.345081 9.104511 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3971730625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2836 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3172. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000463 -0.000002877 -0.000002010 2 9 0.000000272 -0.000002230 -0.000000699 3 9 -0.000000195 0.000001150 -0.000000207 4 8 -0.000000205 0.000001343 0.000000564 5 7 0.000000024 -0.000001037 0.000002725 6 7 0.000000062 -0.000000173 -0.000001243 7 7 -0.000000285 0.000000248 0.000003511 8 7 -0.000000106 -0.000001074 0.000004794 9 7 -0.000000254 0.000002492 -0.000000042 10 6 -0.000000072 -0.000000058 0.000000125 11 6 0.000000091 -0.000000319 -0.000001554 12 6 0.000000095 -0.000001297 0.000001211 13 6 -0.000000136 0.000000324 -0.000000080 14 6 0.000000024 0.000001005 -0.000002635 15 6 0.000000176 -0.000000996 -0.000001535 16 6 0.000000211 -0.000000770 -0.000000473 17 6 -0.000000114 0.000001746 0.000000486 18 6 0.000000215 -0.000001038 -0.000001307 19 6 0.000000120 -0.000000568 -0.000000390 20 6 -0.000000241 0.000002082 0.000000220 21 6 0.000000037 -0.000001834 0.000003502 22 6 0.000000426 -0.000002582 -0.000001682 23 6 -0.000000081 0.000000905 -0.000000121 24 6 0.000000103 -0.000000319 -0.000001105 25 6 -0.000000347 0.000000173 0.000004778 26 6 0.000000236 -0.000001127 -0.000001191 27 6 -0.000000081 0.000001256 -0.000000736 28 6 0.000000107 -0.000000398 -0.000001038 29 6 -0.000000104 0.000001964 -0.000000318 30 6 -0.000000006 0.000001169 -0.000000594 31 6 -0.000000440 0.000001792 -0.000000150 32 1 0.000000292 -0.000001294 -0.000001992 33 1 0.000000079 -0.000001386 0.000001338 34 1 0.000000240 -0.000002366 0.000000809 35 1 -0.000000092 0.000001926 -0.000002259 36 1 -0.000000002 0.000001432 -0.000002690 37 1 0.000000148 0.000000669 -0.000003805 38 1 -0.000000243 0.000001418 0.000001643 39 1 -0.000000369 0.000002654 0.000000601 40 1 0.000000208 -0.000001478 -0.000000756 41 1 -0.000000425 0.000003196 0.000000494 42 1 0.000000150 -0.000002898 0.000003172 43 1 0.000000533 -0.000003460 -0.000001847 44 1 -0.000000453 0.000001019 0.000005632 45 1 0.000000361 -0.000002354 -0.000001440 46 1 -0.000000196 0.000001878 -0.000000600 47 1 0.000000162 -0.000001077 -0.000000992 48 1 -0.000000383 0.000003171 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000032 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= 3.00D-11 DEPred=-4.82D-12 R=-6.23D+00 Trust test=-6.23D+00 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-1.63376654D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44049 0.55951 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04861 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.652194D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701416 2.561193 2 9 0 -3.564265 -1.136272 1.728157 3 9 0 -6.998734 -1.092913 -1.443910 4 8 0 -0.864809 0.296727 -1.249748 5 7 0 -2.135867 2.031928 0.742655 6 7 0 1.551016 -1.019917 0.226963 7 7 0 -1.833836 2.740130 -0.365735 8 7 0 -3.515650 3.729804 0.759721 9 7 0 8.659644 0.911003 -1.678091 10 6 0 -1.554958 -0.206890 -0.135095 11 6 0 -0.884069 -1.560085 0.255050 12 6 0 -1.434240 0.798757 1.032638 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801550 -2.504409 -0.945367 15 6 0 0.479739 -1.381717 0.865181 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507833 -0.232069 -1.769784 18 6 0 2.650977 -0.965568 1.052784 19 6 0 -5.296982 -1.122452 0.166631 20 6 0 -4.838927 -0.442366 -2.115211 21 6 0 -3.140107 2.632444 1.397405 22 6 0 2.402168 -1.304311 2.359824 23 6 0 -5.712419 -0.884548 -1.134625 24 6 0 3.947829 -0.566672 0.488038 25 6 0 -2.691146 3.746055 -0.312366 26 6 0 5.110771 -0.517959 1.271240 27 6 0 4.033788 -0.223734 -0.869023 28 6 0 6.322880 -0.138980 0.720178 29 6 0 5.241038 0.156763 -1.431907 30 6 0 6.395013 0.201341 -0.638385 31 6 0 7.643405 0.592572 -1.211567 32 1 0 -1.525329 -2.012132 1.017951 33 1 0 -0.377090 1.029830 1.186994 34 1 0 -1.850451 0.392209 1.954306 35 1 0 -0.146623 -2.086748 -1.711472 36 1 0 -1.792540 -2.664979 -1.377561 37 1 0 -0.401308 -3.472355 -0.632978 38 1 0 -1.066609 1.250586 -1.305574 39 1 0 -2.801702 0.105707 -2.519916 40 1 0 -5.984016 -1.469507 0.929114 41 1 0 -5.197468 -0.269621 -3.123639 42 1 0 -3.552783 2.246329 2.319153 43 1 0 3.084786 -1.344088 3.196597 44 1 0 -2.712547 4.514139 -1.073391 45 1 0 5.075980 -0.779149 2.323650 46 1 0 3.135623 -0.260073 -1.474992 47 1 0 7.215966 -0.105180 1.334861 48 1 0 5.296483 0.420234 -2.482805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057352 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122569 4.813813 7 N 5.913858 4.733419 6.521568 2.773212 1.349556 8 N 7.137549 4.961746 6.344011 4.780265 2.187893 9 N 9.346055 12.853708 15.787822 9.553849 11.120231 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377719 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080702 6.375418 2.818336 5.020775 15 C 1.747011 4.142334 7.832168 3.016274 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254159 9.968281 4.388143 5.656416 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647157 21 C 5.939241 3.806904 6.069626 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124985 5.859991 23 C 7.489817 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635044 11.128190 5.189109 6.620341 25 C 7.055360 5.363132 6.576574 4.013982 2.087973 26 C 4.698444 8.709037 12.423475 6.536563 7.700330 27 C 4.972832 8.081366 11.081630 4.940859 6.763887 28 C 6.072932 9.988305 13.529917 7.465475 8.732911 29 C 6.289788 9.444114 12.303408 6.110167 7.916040 30 C 6.761423 10.323611 13.480223 7.286143 8.833698 31 C 8.185746 11.715064 14.740660 8.513441 10.075955 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258816 3.891392 7.434639 2.590950 2.072422 34 H 3.393701 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941127 6.928977 2.531785 5.190696 36 H 4.786435 3.888630 5.438773 3.106240 5.164700 37 H 3.829611 4.586561 7.060126 3.847235 5.932807 38 H 5.193126 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846821 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844882 3.433860 6.098012 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169405 6.683901 44 H 7.989801 6.364058 7.067370 4.607798 3.129209 45 H 4.428956 8.668101 12.652734 7.015673 7.900154 46 H 4.904737 7.477726 10.168569 4.045272 6.161155 47 H 6.771442 10.836568 14.517399 8.493566 9.611177 48 H 7.113937 9.933165 12.431464 6.284681 8.260810 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608566 10.732246 12.732884 0.000000 10 C 3.230971 2.969157 4.488047 10.390795 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559950 12 C 3.587261 2.425707 3.605244 10.452136 1.545800 13 C 4.669459 3.409326 4.386219 11.829845 1.533406 14 C 3.018715 5.376503 7.009928 10.085441 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519580 4.296007 4.660025 12.929078 2.574573 17 C 5.495422 3.688847 4.700522 12.221396 2.546873 18 C 1.376535 5.988150 7.756268 6.861725 4.435825 19 C 6.849031 5.215010 5.202815 14.224111 3.864199 20 C 6.830133 4.713758 5.236726 13.573286 3.841973 21 C 6.059398 2.196954 1.323584 12.314876 3.594867 22 C 2.313965 6.459870 7.932416 7.769709 4.804978 23 C 7.391193 5.364036 5.450375 14.493983 4.329291 24 C 2.453224 6.715022 8.616092 5.392294 5.549632 25 C 6.403225 1.322767 1.352568 11.778928 4.116809 26 C 3.743572 7.843622 9.629137 4.830630 6.819567 27 C 2.828295 6.592936 8.676249 4.831227 5.636757 28 C 4.877499 8.717826 10.571931 3.509220 7.924420 29 C 4.213394 7.606862 9.708215 3.509466 6.928169 30 C 5.069971 8.615900 10.612539 2.590977 7.976340 31 C 6.464263 9.754257 11.758091 1.162663 9.295580 32 H 3.327769 4.959210 6.082590 10.933756 2.142264 33 H 2.973334 2.730971 4.162088 9.480791 2.159808 34 H 4.067897 3.300848 3.916562 11.132185 2.193589 35 H 2.788841 5.287386 7.161663 9.302578 2.828824 36 H 4.057104 5.499155 6.959191 11.051068 2.764484 37 H 3.250464 6.381107 7.969306 10.119631 3.498866 38 H 3.788907 1.921113 4.050897 9.739307 1.932030 39 H 5.268636 3.538000 4.939618 11.520400 2.709143 40 H 7.581018 6.051584 5.757982 15.063237 4.726869 41 H 7.571758 5.289485 5.822749 13.982240 4.712028 42 H 6.410490 3.226026 2.152651 12.919150 4.004113 43 H 3.358015 7.318736 8.674589 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944663 4.950608 45 H 4.108460 8.207538 9.828155 5.631447 7.095228 46 H 2.446425 5.909924 8.071710 5.650440 4.878495 47 H 5.844300 9.637776 11.410761 3.492092 8.893831 48 H 4.842046 7.791364 9.955949 3.492745 7.269614 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824576 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571909 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526041 24 C 4.938461 5.579217 7.045045 5.325982 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680408 8.326429 6.619280 4.728364 27 C 5.218687 5.878873 7.078295 5.346756 4.120638 28 C 7.360434 7.819840 9.434186 7.689395 5.975593 29 C 6.581058 7.144612 8.348150 6.620530 5.505770 30 C 7.542273 8.027853 9.448880 7.694533 6.305335 31 C 8.916429 9.353214 10.749398 8.998856 7.715491 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615869 43 H 4.944812 5.449413 7.188719 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821984 8.582142 6.943224 4.859594 46 H 4.565195 5.319115 6.248863 4.562771 3.713249 47 H 8.300200 8.702558 10.410478 8.673886 6.872183 48 H 7.043916 7.602911 8.608975 6.935652 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286228 6.826501 4.501794 4.967788 22 C 6.654403 7.289135 1.372955 8.007502 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797219 1.469654 9.267078 9.165121 25 C 4.877420 4.314687 7.252675 5.542759 5.040445 26 C 9.117278 9.143845 2.509713 10.483649 10.510483 27 C 8.133862 7.595229 2.481094 9.430988 8.962470 28 C 10.316539 10.141573 3.778457 11.674537 11.520304 29 C 9.454906 8.764023 3.760549 10.735063 10.120847 30 C 10.473365 9.976686 4.270776 11.794202 11.348867 31 C 11.819960 11.195613 5.699072 13.126094 12.557718 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628887 5.466149 5.742814 34 H 2.891524 4.123771 4.787396 4.167559 5.117467 35 H 4.548039 3.839397 4.089587 5.566268 4.988459 36 H 3.346996 3.002519 5.342230 4.128563 3.842475 37 H 4.527349 4.630581 4.294441 5.488993 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781620 7.099762 4.361681 5.342923 43 H 7.572969 8.328515 2.219775 8.915372 9.581944 44 H 5.763276 4.862504 7.957085 6.323615 5.493071 45 H 9.229261 9.525616 2.744174 10.600421 10.868408 46 H 7.384622 6.650053 2.668755 8.634087 8.002285 47 H 11.240560 11.164891 4.653918 12.608468 12.543410 48 H 9.804339 8.857194 4.628125 11.028186 10.178691 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039562 8.844993 0.000000 24 C 7.829440 2.537078 9.800739 0.000000 25 C 2.089262 7.654322 5.589873 7.957151 0.000000 26 C 8.832777 3.023226 11.093422 1.402929 9.031031 27 C 8.047312 3.775617 9.772194 1.402359 7.829038 28 C 9.883701 4.406633 12.200188 2.424391 9.869767 29 C 9.185728 4.956929 11.006858 2.425270 8.778150 30 C 10.048543 5.215271 12.166154 2.801317 9.758563 31 C 11.280600 6.619937 13.437478 4.229631 10.842322 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814187 6.125397 4.662863 3.870505 34 H 2.644239 4.596455 5.107484 6.057182 4.134350 35 H 6.395064 4.866621 5.723297 4.890094 6.515649 36 H 6.130177 5.780574 4.312123 6.390242 6.560754 37 H 6.992285 4.638616 5.929275 5.349268 7.579683 38 H 3.676278 5.656417 5.115815 5.627083 3.138940 39 H 4.673791 7.271883 3.372226 7.419977 4.258830 40 H 5.013293 8.508954 2.162165 9.982545 6.291768 41 H 5.752787 9.428331 2.144642 9.837120 5.505503 42 H 1.081205 6.933264 5.137606 8.217369 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460719 44 H 3.135031 8.473585 6.176472 8.521344 1.081467 45 H 8.944327 2.725137 11.329622 2.165027 9.367726 46 H 7.483456 4.041559 8.876580 2.146432 7.166031 47 H 10.711991 5.065680 13.185178 3.407462 10.756218 48 H 9.545992 5.899337 11.167631 3.408630 8.920432 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702576 5.025384 6.817157 6.259733 7.062562 34 H 7.053623 6.555520 8.283029 7.862003 8.645586 35 H 6.244827 4.653641 7.180611 5.842806 7.012835 36 H 7.699451 6.337538 8.754497 7.578680 8.706215 37 H 6.537394 5.502666 7.626081 6.756097 7.725674 38 H 6.922987 5.327124 7.787112 6.403032 7.564513 39 H 8.795968 7.039738 9.685870 8.116159 9.387698 40 H 11.140771 10.253860 12.380373 11.585378 12.589246 41 H 11.208766 9.502710 12.145386 10.583297 11.865239 42 H 9.154048 8.591958 10.284704 9.786114 10.577696 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592894 8.246348 10.320239 9.076055 10.086481 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382877 3.255850 0.000000 34 H 10.009805 2.600639 1.779359 0.000000 35 H 8.253071 3.058782 4.262310 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031932 2.474114 4.856187 4.871233 1.774238 38 H 8.735340 4.031689 2.595586 3.460929 3.485531 39 H 10.537982 4.316349 4.524812 4.583189 3.536932 40 H 13.947805 4.492463 6.144168 4.647941 6.436524 41 H 13.011049 5.802906 6.595921 6.117685 5.550424 42 H 11.855611 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653878 5.377228 5.923065 44 H 11.074453 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841226 5.856652 7.034482 6.728121 46 H 4.595268 5.568568 4.592295 6.086583 3.763748 47 H 2.674669 8.952493 7.678842 9.101155 8.210631 48 H 2.674656 8.044179 6.784429 8.412337 6.042129 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394146 7.165907 4.506796 5.344434 4.653013 43 H 6.815863 5.598930 6.651012 8.332537 9.348817 44 H 7.244217 8.325856 3.662486 4.640545 7.107500 45 H 8.026948 6.782013 7.417715 9.289832 11.168922 46 H 5.484510 4.851559 4.468731 6.039660 9.508431 47 H 9.750025 8.557635 8.798355 10.735802 13.276503 48 H 7.809888 7.144154 6.524133 8.104376 11.935743 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473567 7.597258 0.000000 44 H 5.767384 4.166331 9.282278 0.000000 45 H 11.639430 9.143801 2.246341 10.010991 0.000000 46 H 8.494619 8.087791 4.795979 7.560124 4.296988 47 H 13.190853 11.066363 4.697617 11.212187 2.451832 48 H 10.536109 10.232446 6.345081 9.104453 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975378848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2836 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000453 -0.000002892 -0.000001916 2 9 0.000000326 -0.000002235 -0.000000681 3 9 -0.000000059 0.000001172 -0.000000175 4 8 -0.000000191 0.000001342 0.000000550 5 7 -0.000000102 -0.000000993 0.000002746 6 7 0.000000093 -0.000000193 -0.000001281 7 7 -0.000000184 0.000000277 0.000003466 8 7 -0.000000177 -0.000001174 0.000004900 9 7 -0.000000298 0.000002457 -0.000000027 10 6 0.000000056 0.000000080 0.000000081 11 6 0.000000159 -0.000000404 -0.000001555 12 6 0.000000082 -0.000001297 0.000001221 13 6 0.000000043 0.000000329 0.000000046 14 6 0.000000043 0.000001006 -0.000002645 15 6 0.000000217 -0.000000960 -0.000001536 16 6 0.000000028 -0.000000844 -0.000000322 17 6 -0.000000310 0.000001781 0.000000194 18 6 0.000000185 -0.000001048 -0.000001372 19 6 0.000000061 -0.000000559 -0.000000516 20 6 -0.000000290 0.000002058 0.000000296 21 6 0.000000008 -0.000001824 0.000003538 22 6 0.000000396 -0.000002546 -0.000001695 23 6 -0.000000110 0.000000887 -0.000000123 24 6 0.000000105 -0.000000313 -0.000001058 25 6 -0.000000275 0.000000171 0.000004712 26 6 0.000000224 -0.000001129 -0.000001159 27 6 -0.000000124 0.000001236 -0.000000704 28 6 0.000000095 -0.000000425 -0.000000892 29 6 -0.000000212 0.000001962 -0.000000445 30 6 -0.000000104 0.000001127 -0.000000517 31 6 -0.000000174 0.000001887 -0.000000269 32 1 0.000000252 -0.000001281 -0.000001974 33 1 0.000000089 -0.000001411 0.000001328 34 1 0.000000233 -0.000002376 0.000000802 35 1 -0.000000100 0.000001922 -0.000002251 36 1 -0.000000024 0.000001431 -0.000002693 37 1 0.000000137 0.000000680 -0.000003799 38 1 -0.000000274 0.000001391 0.000001695 39 1 -0.000000336 0.000002679 0.000000609 40 1 0.000000236 -0.000001478 -0.000000763 41 1 -0.000000399 0.000003200 0.000000515 42 1 0.000000172 -0.000002898 0.000003123 43 1 0.000000521 -0.000003464 -0.000001843 44 1 -0.000000449 0.000001034 0.000005618 45 1 0.000000353 -0.000002328 -0.000001480 46 1 -0.000000188 0.000001866 -0.000000620 47 1 0.000000183 -0.000001061 -0.000000989 48 1 -0.000000370 0.000003156 -0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005618 RMS 0.000001524 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 0.000000019 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= -1.05D-11 DEPred=-6.65D-12 R= 1.57D+00 Trust test= 1.57D+00 RLast= 3.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-6.75265884D-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: 0.62298 0.37702 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000889 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 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-0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000009 0.000004 NO Predicted change in Energy=-2.229863D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701402 2.561196 2 9 0 -3.564266 -1.136278 1.728154 3 9 0 -6.998730 -1.092919 -1.443919 4 8 0 -0.864809 0.296735 -1.249742 5 7 0 -2.135874 2.031929 0.742661 6 7 0 1.551017 -1.019915 0.226963 7 7 0 -1.833842 2.740134 -0.365726 8 7 0 -3.515663 3.729800 0.759727 9 7 0 8.659650 0.910982 -1.678099 10 6 0 -1.554959 -0.206886 -0.135092 11 6 0 -0.884068 -1.560081 0.255051 12 6 0 -1.434246 0.798758 1.032643 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801547 -2.504404 -0.945367 15 6 0 0.479740 -1.381711 0.865182 16 6 0 -3.962326 -0.899062 0.459805 17 6 0 -3.507831 -0.232065 -1.769785 18 6 0 2.650979 -0.965562 1.052784 19 6 0 -5.296981 -1.122458 0.166624 20 6 0 -4.838924 -0.442364 -2.115215 21 6 0 -3.140120 2.632439 1.397409 22 6 0 2.402169 -1.304299 2.359826 23 6 0 -5.712416 -0.884551 -1.134631 24 6 0 3.947832 -0.566671 0.488037 25 6 0 -2.691155 3.746056 -0.312357 26 6 0 5.110773 -0.517954 1.271239 27 6 0 4.033792 -0.223743 -0.869027 28 6 0 6.322882 -0.138980 0.720175 29 6 0 5.241043 0.156748 -1.431913 30 6 0 6.395017 0.201331 -0.638390 31 6 0 7.643410 0.592556 -1.211574 32 1 0 -1.525326 -2.012130 1.017952 33 1 0 -0.377097 1.029834 1.187002 34 1 0 -1.850458 0.392208 1.954309 35 1 0 -0.146621 -2.086740 -1.711472 36 1 0 -1.792536 -2.664975 -1.377561 37 1 0 -0.401303 -3.472349 -0.632979 38 1 0 -1.066610 1.250593 -1.305566 39 1 0 -2.801699 0.105715 -2.519914 40 1 0 -5.984015 -1.469517 0.929105 41 1 0 -5.197464 -0.269616 -3.123643 42 1 0 -3.552798 2.246320 2.319154 43 1 0 3.084787 -1.344073 3.196599 44 1 0 -2.712555 4.514142 -1.073380 45 1 0 5.075980 -0.779135 2.323652 46 1 0 3.135628 -0.260086 -1.474996 47 1 0 7.215968 -0.105176 1.334859 48 1 0 5.296490 0.420212 -2.482812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057346 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711794 3.122570 4.813820 7 N 5.913850 4.733421 6.521569 2.773213 1.349556 8 N 7.137543 4.961747 6.344008 4.780264 2.187893 9 N 9.346055 12.853714 15.787822 9.553853 11.120250 10 C 3.849584 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835012 12 C 3.655265 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968281 4.388141 5.656421 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939236 3.806904 6.069622 4.199996 1.340827 22 C 1.710502 6.002133 10.143474 5.124982 5.859990 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635048 11.128190 5.189109 6.620350 25 C 7.055353 5.363133 6.576573 4.013981 2.087973 26 C 4.698444 8.709041 12.423475 6.536562 7.700337 27 C 4.972832 8.081372 11.081630 4.940864 6.763903 28 C 6.072932 9.988310 13.529917 7.465476 8.732921 29 C 6.289788 9.444120 12.303408 6.110172 7.916058 30 C 6.761423 10.323616 13.480223 7.286146 8.833714 31 C 8.185746 11.715070 14.740661 8.513445 10.075973 32 H 2.767334 2.329974 6.071565 3.302965 4.099142 33 H 3.258808 3.891393 7.434639 2.590950 2.072422 34 H 3.393697 2.307500 6.344941 3.353590 2.058699 35 H 4.382834 4.941124 6.928973 2.531786 5.190697 36 H 4.786437 3.888625 5.438770 3.106242 5.164700 37 H 3.829616 4.586558 7.060125 3.847236 5.932807 38 H 5.193120 4.597706 6.379752 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442311 42 H 5.844878 3.433859 6.098007 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169401 6.683898 44 H 7.989793 6.364060 7.067371 4.607797 3.129209 45 H 4.428956 8.668104 12.652734 7.015669 7.900156 46 H 4.904738 7.477732 10.168569 4.045279 6.161175 47 H 6.771442 10.836573 14.517400 8.493565 9.611185 48 H 7.113937 9.933172 12.431464 6.284688 8.260832 6 7 8 9 10 6 N 0.000000 7 N 5.093773 0.000000 8 N 6.965262 2.252688 0.000000 9 N 7.608566 10.732264 12.732909 0.000000 10 C 3.230974 2.969157 4.488046 10.390801 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587268 2.425707 3.605244 10.452151 1.545800 13 C 4.669460 3.409327 4.386217 11.829849 1.533406 14 C 3.018712 5.376504 7.009926 10.085435 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553578 16 C 5.519582 4.296009 4.660024 12.929083 2.574573 17 C 5.495422 3.688847 4.700518 12.221398 2.546873 18 C 1.376535 5.988153 7.756274 6.861725 4.435826 19 C 6.849032 5.215011 5.202814 14.224114 3.864199 20 C 6.830133 4.713759 5.236722 13.573287 3.841973 21 C 6.059406 2.196954 1.323584 12.314899 3.594866 22 C 2.313965 6.459866 7.932415 7.769709 4.804976 23 C 7.391193 5.364037 5.450372 14.493985 4.329291 24 C 2.453224 6.715029 8.616103 5.392294 5.549634 25 C 6.403231 1.322767 1.352569 11.778950 4.116809 26 C 3.743573 7.843626 9.629146 4.830630 6.819568 27 C 2.828296 6.592952 8.676267 4.831227 5.636762 28 C 4.877499 8.717834 10.571944 3.509220 7.924423 29 C 4.213394 7.606880 9.708237 3.509466 6.928175 30 C 5.069971 8.615914 10.612558 2.590977 7.976344 31 C 6.464263 9.754273 11.758113 1.162663 9.295586 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973343 2.730970 4.162089 9.480808 2.159808 34 H 4.067904 3.300848 3.916562 11.132200 2.193589 35 H 2.788839 5.287387 7.161662 9.302573 2.828823 36 H 4.057102 5.499156 6.959189 11.051063 2.764484 37 H 3.250460 6.381108 7.969305 10.119621 3.498866 38 H 3.788909 1.921113 4.050896 9.739315 1.932030 39 H 5.268636 3.537999 4.939613 11.520401 2.709143 40 H 7.581020 6.051586 5.757982 15.063241 4.726869 41 H 7.571757 5.289485 5.822744 13.982239 4.712028 42 H 6.410498 3.226026 2.152651 12.919174 4.004111 43 H 3.358015 7.318730 8.674587 7.741257 5.824140 44 H 7.105965 2.102384 2.149524 11.944685 4.950608 45 H 4.108460 8.207536 9.828158 5.631447 7.095227 46 H 2.446426 5.909943 8.071731 5.650440 4.878502 47 H 5.844300 9.637782 11.410772 3.492092 8.893833 48 H 4.842046 7.791388 9.955976 3.492745 7.269621 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571908 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579225 7.045047 5.325979 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169018 6.680414 8.326430 6.619279 4.728364 27 C 5.218687 5.878886 7.078298 5.346751 4.120638 28 C 7.360434 7.819848 9.434188 7.689392 5.975593 29 C 6.581058 7.144627 8.348154 6.620525 5.505770 30 C 7.542273 8.027866 9.448883 7.694529 6.305335 31 C 8.916429 9.353227 10.749402 8.998851 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615871 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821986 8.582142 6.943224 4.859594 46 H 4.565195 5.319131 6.248867 4.562764 3.713249 47 H 8.300200 8.702565 10.410479 8.673884 6.872183 48 H 7.043916 7.602929 8.608980 6.935645 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286224 6.826507 4.501792 4.967784 22 C 6.654405 7.289134 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917189 7.797219 1.469654 9.267080 9.165121 25 C 4.877421 4.314685 7.252679 5.542759 5.040443 26 C 9.117280 9.143845 2.509713 10.483651 10.510483 27 C 8.133865 7.595230 2.481094 9.430991 8.962470 28 C 10.316542 10.141573 3.778457 11.674539 11.520304 29 C 9.454910 8.764025 3.760549 10.735065 10.120848 30 C 10.473369 9.976687 4.270776 11.794205 11.348867 31 C 11.819964 11.195614 5.699072 13.126097 12.557718 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628893 5.466149 5.742813 34 H 2.891524 4.123770 4.787402 4.167559 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842474 37 H 4.527347 4.630581 4.294438 5.488991 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781615 7.099770 4.361677 5.342918 43 H 7.572970 8.328514 2.219775 8.915374 9.581943 44 H 5.763277 4.862503 7.957087 6.323617 5.493070 45 H 9.229263 9.525614 2.744174 10.600423 10.868407 46 H 7.384626 6.650055 2.668756 8.634089 8.002286 47 H 11.240562 11.164891 4.653918 12.608470 12.543410 48 H 9.804344 8.857197 4.628125 11.028190 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829452 2.537078 9.800739 0.000000 25 C 2.089262 7.654319 5.589873 7.957159 0.000000 26 C 8.832787 3.023226 11.093423 1.402930 9.031037 27 C 8.047330 3.775617 9.772195 1.402359 7.829055 28 C 9.883715 4.406633 12.200188 2.424391 9.869777 29 C 9.185749 4.956929 11.006859 2.425270 8.778171 30 C 10.048562 5.215271 12.166155 2.801317 9.758580 31 C 11.280622 6.619936 13.437480 4.229631 10.842342 32 H 4.931893 4.210329 4.841154 5.685563 6.023752 33 H 3.201080 3.814185 6.125397 4.662873 3.870505 34 H 2.644239 4.596457 5.107484 6.057191 4.134350 35 H 6.395063 4.866622 5.723293 4.890091 6.515650 36 H 6.130174 5.780575 4.312120 6.390240 6.560754 37 H 6.992284 4.638618 5.929273 5.349263 7.579683 38 H 3.676277 5.656413 5.115816 5.627085 3.138940 39 H 4.673787 7.271881 3.372226 7.419976 4.258828 40 H 5.013292 8.508957 2.162165 9.982547 6.291770 41 H 5.752782 9.428330 2.144642 9.837118 5.505501 42 H 1.081205 6.933267 5.137601 8.217381 3.149046 43 H 7.602578 1.080620 9.816389 2.947119 8.460714 44 H 3.135031 8.473581 6.176472 8.521352 1.081467 45 H 8.944331 2.725137 11.329622 2.165027 9.367726 46 H 7.483476 4.041560 8.876581 2.146432 7.166052 47 H 10.712003 5.065680 13.185178 3.407462 10.756226 48 H 9.546017 5.899337 11.167632 3.408630 8.920458 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702583 5.025401 6.817167 6.259751 7.062577 34 H 7.053631 6.555534 8.283039 7.862017 8.645598 35 H 6.244825 4.653636 7.180609 5.842800 7.012831 36 H 7.699449 6.337533 8.754494 7.578675 8.706211 37 H 6.537391 5.502656 7.626076 6.756086 7.725666 38 H 6.922987 5.327133 7.787114 6.403042 7.564520 39 H 8.795966 7.039739 9.685868 8.116160 9.387698 40 H 11.140774 10.253863 12.380376 11.585382 12.589250 41 H 11.208764 9.502709 12.145385 10.583296 11.865238 42 H 9.154059 8.591977 10.284719 9.786135 10.577716 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592898 8.246364 10.320248 9.076076 10.086497 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382894 3.255849 0.000000 34 H 10.009819 2.600637 1.779359 0.000000 35 H 8.253066 3.058782 4.262312 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522287 1.776201 37 H 9.031922 2.474114 4.856188 4.871233 1.774238 38 H 8.735348 4.031689 2.595585 3.460929 3.485532 39 H 10.537983 4.316351 4.524812 4.583188 3.536931 40 H 13.947808 4.492463 6.144168 4.647942 6.436519 41 H 13.011048 5.802909 6.595921 6.117684 5.550422 42 H 11.855634 4.892665 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653874 5.377229 5.923066 44 H 11.074473 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856653 7.034486 6.728121 46 H 4.595268 5.568568 4.592316 6.086598 3.763741 47 H 2.674669 8.952493 7.678850 9.101164 8.210630 48 H 2.674656 8.044179 6.784450 8.412353 6.042121 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162294 4.703718 2.407472 0.000000 40 H 4.931361 6.133361 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344429 4.653010 43 H 6.815864 5.598933 6.651006 8.332534 9.348820 44 H 7.244218 8.325856 3.662486 4.640543 7.107502 45 H 8.026948 6.782013 7.417711 9.289829 11.168925 46 H 5.484505 4.851547 4.468743 6.039662 9.508434 47 H 9.750023 8.557631 8.798356 10.735801 13.276506 48 H 7.809882 7.144141 6.524146 8.104379 11.935747 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473566 7.597260 0.000000 44 H 5.767382 4.166331 9.282272 0.000000 45 H 11.639428 9.143808 2.246340 10.010989 0.000000 46 H 8.494618 8.087811 4.795980 7.560145 4.296988 47 H 13.190852 11.066377 4.697617 11.212194 2.451832 48 H 10.536109 10.232470 6.345081 9.104481 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973539505 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2412 917. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000449 -0.000002905 -0.000001942 2 9 0.000000349 -0.000002232 -0.000000638 3 9 0.000000029 0.000001191 -0.000000148 4 8 -0.000000190 0.000001319 0.000000533 5 7 -0.000000177 -0.000000978 0.000002848 6 7 0.000000045 -0.000000171 -0.000001267 7 7 -0.000000167 0.000000247 0.000003400 8 7 -0.000000152 -0.000001204 0.000004970 9 7 -0.000000300 0.000002474 -0.000000021 10 6 0.000000181 0.000000075 0.000000094 11 6 0.000000175 -0.000000398 -0.000001565 12 6 0.000000073 -0.000001286 0.000001212 13 6 0.000000143 0.000000356 0.000000080 14 6 0.000000058 0.000001005 -0.000002642 15 6 0.000000256 -0.000000951 -0.000001542 16 6 -0.000000130 -0.000000899 -0.000000238 17 6 -0.000000416 0.000001789 0.000000031 18 6 0.000000152 -0.000001053 -0.000001380 19 6 0.000000019 -0.000000531 -0.000000618 20 6 -0.000000358 0.000002021 0.000000365 21 6 0.000000041 -0.000001826 0.000003506 22 6 0.000000392 -0.000002571 -0.000001672 23 6 -0.000000099 0.000000894 -0.000000125 24 6 0.000000121 -0.000000323 -0.000001033 25 6 -0.000000302 0.000000213 0.000004676 26 6 0.000000277 -0.000001125 -0.000001169 27 6 -0.000000120 0.000001251 -0.000000761 28 6 0.000000084 -0.000000411 -0.000000982 29 6 -0.000000120 0.000001978 -0.000000394 30 6 -0.000000069 0.000001142 -0.000000512 31 6 -0.000000278 0.000001844 -0.000000229 32 1 0.000000232 -0.000001288 -0.000001964 33 1 0.000000090 -0.000001415 0.000001322 34 1 0.000000227 -0.000002386 0.000000805 35 1 -0.000000102 0.000001926 -0.000002247 36 1 -0.000000040 0.000001430 -0.000002698 37 1 0.000000134 0.000000684 -0.000003798 38 1 -0.000000284 0.000001398 0.000001697 39 1 -0.000000300 0.000002672 0.000000609 40 1 0.000000259 -0.000001464 -0.000000762 41 1 -0.000000375 0.000003197 0.000000527 42 1 0.000000187 -0.000002877 0.000003106 43 1 0.000000528 -0.000003467 -0.000001838 44 1 -0.000000451 0.000001035 0.000005610 45 1 0.000000356 -0.000002346 -0.000001471 46 1 -0.000000207 0.000001870 -0.000000613 47 1 0.000000165 -0.000001072 -0.000000995 48 1 -0.000000386 0.000003170 -0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005610 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000037 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= -1.32D-11 DEPred=-2.23D-12 R= 5.91D+00 Trust test= 5.91D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-1.33898997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.47563 0.52437 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 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1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 -0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 -0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 -0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 -0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 -0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 -0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 -0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 0.00000 2.09587 A84 3.14153 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 -0.00000 0.00000 -0.00000 3.14071 D5 -2.81055 -0.00000 -0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 0.00000 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D43 1.13340 -0.00000 -0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 -0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 -0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91790 0.00000 0.00000 0.00000 0.00000 1.91791 D64 -1.25099 0.00000 0.00000 0.00000 0.00000 -1.25099 D65 -2.18513 0.00000 0.00000 0.00000 0.00000 -2.18512 D66 0.92916 0.00000 0.00000 0.00000 0.00000 0.92917 D67 -0.12000 0.00000 0.00000 0.00000 0.00000 -0.12000 D68 2.99429 0.00000 0.00000 0.00000 0.00000 2.99429 D69 -0.00178 0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 -0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 -0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11888 0.00000 0.00000 -0.00000 0.00000 -3.11888 D90 0.02296 0.00000 0.00000 -0.00000 0.00000 0.02296 D91 0.02156 0.00000 0.00000 -0.00000 0.00000 0.02156 D92 -3.11979 0.00000 0.00000 -0.00000 0.00000 -3.11978 D93 -3.14148 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 -0.00000 0.00000 -3.13984 D105 3.14139 -0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 -0.00000 0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 -0.00000 0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 0.00000 0.00000 -0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.980238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701411 2.561194 2 9 0 -3.564265 -1.136273 1.728156 3 9 0 -6.998732 -1.092915 -1.443913 4 8 0 -0.864809 0.296730 -1.249746 5 7 0 -2.135870 2.031928 0.742657 6 7 0 1.551016 -1.019916 0.226963 7 7 0 -1.833839 2.740132 -0.365731 8 7 0 -3.515656 3.729802 0.759724 9 7 0 8.659647 0.910994 -1.678094 10 6 0 -1.554958 -0.206888 -0.135094 11 6 0 -0.884069 -1.560083 0.255050 12 6 0 -1.434242 0.798758 1.032640 13 6 0 -3.029955 -0.450575 -0.476175 14 6 0 -0.801549 -2.504407 -0.945367 15 6 0 0.479739 -1.381714 0.865181 16 6 0 -3.962326 -0.899059 0.459807 17 6 0 -3.507832 -0.232068 -1.769785 18 6 0 2.650978 -0.965566 1.052784 19 6 0 -5.296981 -1.122453 0.166628 20 6 0 -4.838926 -0.442365 -2.115213 21 6 0 -3.140113 2.632441 1.397407 22 6 0 2.402169 -1.304307 2.359825 23 6 0 -5.712418 -0.884548 -1.134627 24 6 0 3.947830 -0.566671 0.488038 25 6 0 -2.691150 3.746055 -0.312362 26 6 0 5.110772 -0.517956 1.271240 27 6 0 4.033790 -0.223738 -0.869025 28 6 0 6.322881 -0.138980 0.720177 29 6 0 5.241040 0.156756 -1.431909 30 6 0 6.395014 0.201338 -0.638387 31 6 0 7.643407 0.592566 -1.211570 32 1 0 -1.525328 -2.012131 1.017951 33 1 0 -0.377092 1.029832 1.186997 34 1 0 -1.850453 0.392208 1.954307 35 1 0 -0.146622 -2.086745 -1.711472 36 1 0 -1.792539 -2.664977 -1.377561 37 1 0 -0.401306 -3.472353 -0.632979 38 1 0 -1.066610 1.250589 -1.305571 39 1 0 -2.801701 0.105709 -2.519916 40 1 0 -5.984015 -1.469509 0.929111 41 1 0 -5.197466 -0.269619 -3.123641 42 1 0 -3.552789 2.246324 2.319153 43 1 0 3.084786 -1.344082 3.196598 44 1 0 -2.712552 4.514140 -1.073386 45 1 0 5.075980 -0.779142 2.323651 46 1 0 3.135626 -0.260079 -1.474994 47 1 0 7.215967 -0.105177 1.334860 48 1 0 5.296486 0.420225 -2.482808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596246 4.267138 6.292363 0.000000 5 N 5.057350 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332282 8.711794 3.122569 4.813816 7 N 5.913855 4.733419 6.521568 2.773213 1.349556 8 N 7.137547 4.961744 6.344007 4.780265 2.187893 9 N 9.346055 12.853710 15.787822 9.553850 11.120239 10 C 3.849586 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655269 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080701 6.375417 2.818336 5.020775 15 C 1.747011 4.142335 7.832168 3.016273 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388142 5.656418 19 C 6.530142 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939239 3.806902 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124984 5.859991 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635046 11.128190 5.189109 6.620345 25 C 7.055358 5.363131 6.576572 4.013982 2.087973 26 C 4.698444 8.709039 12.423475 6.536562 7.700333 27 C 4.972832 8.081369 11.081630 4.940861 6.763894 28 C 6.072932 9.988307 13.529917 7.465475 8.732915 29 C 6.289788 9.444117 12.303408 6.110169 7.916048 30 C 6.761423 10.323613 13.480223 7.286144 8.833704 31 C 8.185746 11.715067 14.740660 8.513443 10.075962 32 H 2.767334 2.329975 6.071564 3.302965 4.099142 33 H 3.258813 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307499 6.344941 3.353590 2.058699 35 H 4.382833 4.941126 6.928976 2.531786 5.190697 36 H 4.786436 3.888629 5.438772 3.106241 5.164700 37 H 3.829613 4.586560 7.060125 3.847236 5.932807 38 H 5.193124 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933465 2.569963 2.608202 5.837233 5.206059 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844880 3.433857 6.098009 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169404 6.683900 44 H 7.989799 6.364057 7.067368 4.607798 3.129209 45 H 4.428956 8.668102 12.652734 7.015671 7.900154 46 H 4.904738 7.477729 10.168569 4.045275 6.161164 47 H 6.771442 10.836570 14.517399 8.493565 9.611179 48 H 7.113937 9.933168 12.431464 6.284684 8.260819 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608566 10.732254 12.732895 0.000000 10 C 3.230972 2.969157 4.488046 10.390797 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587263 2.425707 3.605244 10.452141 1.545800 13 C 4.669459 3.409326 4.386217 11.829846 1.533406 14 C 3.018714 5.376503 7.009927 10.085439 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553578 16 C 5.519581 4.296007 4.660023 12.929080 2.574573 17 C 5.495422 3.688847 4.700519 12.221397 2.546873 18 C 1.376535 5.988152 7.756271 6.861725 4.435825 19 C 6.849031 5.215009 5.202812 14.224112 3.864199 20 C 6.830133 4.713758 5.236724 13.573287 3.841974 21 C 6.059401 2.196954 1.323584 12.314885 3.594866 22 C 2.313965 6.459868 7.932416 7.769709 4.804977 23 C 7.391193 5.364036 5.450372 14.493984 4.329291 24 C 2.453224 6.715026 8.616097 5.392294 5.549632 25 C 6.403228 1.322767 1.352569 11.778938 4.116809 26 C 3.743573 7.843623 9.629141 4.830629 6.819567 27 C 2.828295 6.592943 8.676257 4.831227 5.636759 28 C 4.877499 8.717830 10.571936 3.509220 7.924421 29 C 4.213394 7.606870 9.708225 3.509466 6.928171 30 C 5.069971 8.615906 10.612547 2.590977 7.976341 31 C 6.464263 9.754264 11.758100 1.162663 9.295582 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973337 2.730971 4.162089 9.480797 2.159807 34 H 4.067899 3.300848 3.916562 11.132190 2.193589 35 H 2.788841 5.287387 7.161663 9.302576 2.828824 36 H 4.057103 5.499155 6.959189 11.051066 2.764484 37 H 3.250463 6.381108 7.969305 10.119628 3.498866 38 H 3.788908 1.921113 4.050897 9.739310 1.932029 39 H 5.268636 3.538000 4.939616 11.520400 2.709143 40 H 7.581019 6.051583 5.757979 15.063238 4.726869 41 H 7.571757 5.289485 5.822746 13.982240 4.712028 42 H 6.410493 3.226026 2.152651 12.919160 4.004112 43 H 3.358015 7.318734 8.674589 7.741257 5.824141 44 H 7.105963 2.102384 2.149524 11.944674 4.950608 45 H 4.108460 8.207537 9.828156 5.631447 7.095227 46 H 2.446425 5.909933 8.071720 5.650440 4.878497 47 H 5.844300 9.637778 11.410765 3.492092 8.893831 48 H 4.842046 7.791375 9.955961 3.492745 7.269616 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449974 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441084 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571909 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938461 5.579220 7.045046 5.325981 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680410 8.326429 6.619280 4.728364 27 C 5.218687 5.878878 7.078296 5.346754 4.120638 28 C 7.360434 7.819843 9.434186 7.689394 5.975593 29 C 6.581058 7.144618 8.348151 6.620528 5.505770 30 C 7.542273 8.027858 9.448880 7.694532 6.305335 31 C 8.916429 9.353219 10.749399 8.998854 7.715491 32 H 1.094339 2.812402 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391033 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615869 43 H 4.944812 5.449413 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979246 45 H 6.356977 6.821984 8.582142 6.943225 4.859594 46 H 4.565195 5.319121 6.248864 4.562768 3.713249 47 H 8.300200 8.702560 10.410478 8.673886 6.872183 48 H 7.043916 7.602918 8.608977 6.935649 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286226 6.826503 4.501791 4.967785 22 C 6.654404 7.289135 1.372955 8.007502 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917187 7.797219 1.469654 9.267078 9.165121 25 C 4.877419 4.314685 7.252677 5.542757 5.040443 26 C 9.117279 9.143845 2.509714 10.483649 10.510483 27 C 8.133863 7.595229 2.481094 9.430989 8.962470 28 C 10.316540 10.141572 3.778457 11.674538 11.520304 29 C 9.454908 8.764024 3.760549 10.735064 10.120848 30 C 10.473367 9.976686 4.270776 11.794203 11.348867 31 C 11.819961 11.195613 5.699072 13.126095 12.557718 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135617 4.487369 3.628889 5.466149 5.742813 34 H 2.891524 4.123771 4.787397 4.167560 5.117467 35 H 4.548038 3.839396 4.089587 5.566267 4.988458 36 H 3.346994 3.002519 5.342230 4.128562 3.842474 37 H 4.527349 4.630581 4.294440 5.488992 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148129 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676727 4.781617 7.099765 4.361677 5.342920 43 H 7.572969 8.328515 2.219775 8.915372 9.581943 44 H 5.763275 4.862503 7.957087 6.323614 5.493069 45 H 9.229262 9.525615 2.744174 10.600421 10.868408 46 H 7.384624 6.650054 2.668756 8.634088 8.002286 47 H 11.240560 11.164891 4.653918 12.608469 12.543410 48 H 9.804341 8.857196 4.628125 11.028188 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829445 2.537078 9.800739 0.000000 25 C 2.089262 7.654322 5.589871 7.957155 0.000000 26 C 8.832781 3.023226 11.093422 1.402930 9.031034 27 C 8.047320 3.775617 9.772194 1.402359 7.829046 28 C 9.883707 4.406633 12.200188 2.424391 9.869771 29 C 9.185737 4.956929 11.006858 2.425270 8.778160 30 C 10.048551 5.215271 12.166154 2.801317 9.758571 31 C 11.280609 6.619937 13.437479 4.229631 10.842331 32 H 4.931893 4.210329 4.841152 5.685563 6.023751 33 H 3.201079 3.814187 6.125397 4.662867 3.870505 34 H 2.644239 4.596455 5.107484 6.057185 4.134350 35 H 6.395063 4.866621 5.723295 4.890093 6.515650 36 H 6.130175 5.780575 4.312122 6.390241 6.560753 37 H 6.992284 4.638617 5.929274 5.349267 7.579683 38 H 3.676278 5.656416 5.115815 5.627084 3.138941 39 H 4.673790 7.271882 3.372226 7.419976 4.258829 40 H 5.013290 8.508955 2.162165 9.982546 6.291766 41 H 5.752784 9.428331 2.144642 9.837119 5.505501 42 H 1.081205 6.933265 5.137602 8.217374 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460718 44 H 3.135031 8.473584 6.176470 8.521349 1.081467 45 H 8.944328 2.725137 11.329622 2.165027 9.367726 46 H 7.483465 4.041560 8.876580 2.146432 7.166041 47 H 10.711995 5.065680 13.185178 3.407462 10.756221 48 H 9.546003 5.899337 11.167631 3.408630 8.920444 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702578 5.025391 6.817161 6.259740 7.062568 34 H 7.053625 6.555525 8.283032 7.862008 8.645590 35 H 6.244826 4.653639 7.180611 5.842804 7.012834 36 H 7.699451 6.337536 8.754496 7.578678 8.706214 37 H 6.537393 5.502662 7.626080 6.756093 7.725672 38 H 6.922987 5.327128 7.787113 6.403036 7.564516 39 H 8.795967 7.039738 9.685869 8.116159 9.387697 40 H 11.140772 10.253861 12.380374 11.585380 12.589248 41 H 11.208765 9.502710 12.145386 10.583296 11.865239 42 H 9.154052 8.591966 10.284710 9.786123 10.577704 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592896 8.246356 10.320244 9.076065 10.086489 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382883 3.255850 0.000000 34 H 10.009810 2.600638 1.779359 0.000000 35 H 8.253069 3.058782 4.262311 4.741960 0.000000 36 H 9.983797 2.497216 4.715088 4.522288 1.776201 37 H 9.031929 2.474114 4.856188 4.871233 1.774238 38 H 8.735343 4.031689 2.595585 3.460929 3.485532 39 H 10.537982 4.316350 4.524812 4.583189 3.536931 40 H 13.947806 4.492463 6.144168 4.647941 6.436522 41 H 13.011049 5.802907 6.595921 6.117685 5.550423 42 H 11.855620 4.892665 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653877 5.377228 5.923065 44 H 11.074462 6.955243 4.764883 5.186566 7.110755 45 H 4.579416 6.841227 5.856652 7.034483 6.728121 46 H 4.595268 5.568568 4.592304 6.086589 3.763745 47 H 2.674669 8.952493 7.678845 9.101158 8.210631 48 H 2.674656 8.044179 6.784437 8.412343 6.042126 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931365 6.133363 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394143 7.165905 4.506795 5.344432 4.653010 43 H 6.815864 5.598932 6.651010 8.332536 9.348818 44 H 7.244216 8.325856 3.662486 4.640545 7.107498 45 H 8.026948 6.782014 7.417713 9.289831 11.168923 46 H 5.484508 4.851554 4.468736 6.039661 9.508433 47 H 9.750024 8.557635 8.798355 10.735801 13.276504 48 H 7.809886 7.144149 6.524139 8.104377 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473567 7.597259 0.000000 44 H 5.767382 4.166331 9.282277 0.000000 45 H 11.639429 9.143803 2.246341 10.010990 0.000000 46 H 8.494618 8.087800 4.795980 7.560135 4.296988 47 H 13.190852 11.066368 4.697617 11.212191 2.451832 48 H 10.536109 10.232456 6.345081 9.104466 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974971064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2248 2096. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2910 1149. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000457 -0.000002887 -0.000001933 2 9 0.000000294 -0.000002230 -0.000000736 3 9 -0.000000174 0.000001151 -0.000000206 4 8 -0.000000198 0.000001363 0.000000589 5 7 -0.000000013 -0.000001012 0.000002703 6 7 0.000000114 -0.000000185 -0.000001257 7 7 -0.000000255 0.000000272 0.000003526 8 7 -0.000000181 -0.000001089 0.000004827 9 7 -0.000000324 0.000002455 -0.000000014 10 6 -0.000000059 0.000000017 0.000000078 11 6 0.000000118 -0.000000371 -0.000001552 12 6 0.000000085 -0.000001290 0.000001205 13 6 -0.000000099 0.000000305 -0.000000004 14 6 0.000000026 0.000001004 -0.000002637 15 6 0.000000187 -0.000000983 -0.000001536 16 6 0.000000190 -0.000000781 -0.000000434 17 6 -0.000000180 0.000001762 0.000000398 18 6 0.000000229 -0.000001039 -0.000001361 19 6 0.000000125 -0.000000571 -0.000000414 20 6 -0.000000227 0.000002087 0.000000235 21 6 0.000000043 -0.000001855 0.000003518 22 6 0.000000410 -0.000002545 -0.000001720 23 6 -0.000000114 0.000000889 -0.000000122 24 6 0.000000098 -0.000000314 -0.000001078 25 6 -0.000000271 0.000000150 0.000004735 26 6 0.000000158 -0.000001136 -0.000001183 27 6 -0.000000123 0.000001227 -0.000000649 28 6 0.000000091 -0.000000450 -0.000000806 29 6 -0.000000307 0.000001949 -0.000000480 30 6 -0.000000166 0.000001108 -0.000000505 31 6 -0.000000020 0.000001932 -0.000000340 32 1 0.000000280 -0.000001280 -0.000001990 33 1 0.000000085 -0.000001392 0.000001340 34 1 0.000000239 -0.000002373 0.000000805 35 1 -0.000000095 0.000001921 -0.000002259 36 1 -0.000000002 0.000001433 -0.000002686 37 1 0.000000144 0.000000671 -0.000003804 38 1 -0.000000254 0.000001399 0.000001664 39 1 -0.000000366 0.000002668 0.000000619 40 1 0.000000210 -0.000001487 -0.000000751 41 1 -0.000000417 0.000003201 0.000000495 42 1 0.000000150 -0.000002909 0.000003166 43 1 0.000000514 -0.000003460 -0.000001850 44 1 -0.000000451 0.000001027 0.000005633 45 1 0.000000368 -0.000002326 -0.000001477 46 1 -0.000000171 0.000001871 -0.000000616 47 1 0.000000208 -0.000001057 -0.000000989 48 1 -0.000000354 0.000003164 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005633 RMS 0.000001525 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 0.000000021 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= 3.37D-11 DEPred=-1.98D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 1.19D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.82881713D-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: 0.57707 0.42293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 -0.00000 -0.00000 -0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 -0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 0.00000 1.92232 A58 2.10622 -0.00000 -0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 -0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 -0.00000 0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 0.00000 2.11039 A73 2.07366 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D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.531821D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701407 2.561195 2 9 0 -3.564266 -1.136275 1.728155 3 9 0 -6.998731 -1.092917 -1.443917 4 8 0 -0.864809 0.296733 -1.249744 5 7 0 -2.135872 2.031928 0.742659 6 7 0 1.551017 -1.019916 0.226963 7 7 0 -1.833841 2.740133 -0.365729 8 7 0 -3.515660 3.729801 0.759725 9 7 0 8.659648 0.910988 -1.678096 10 6 0 -1.554958 -0.206887 -0.135093 11 6 0 -0.884068 -1.560082 0.255051 12 6 0 -1.434244 0.798758 1.032641 13 6 0 -3.029954 -0.450575 -0.476175 14 6 0 -0.801548 -2.504406 -0.945367 15 6 0 0.479740 -1.381713 0.865182 16 6 0 -3.962326 -0.899060 0.459806 17 6 0 -3.507832 -0.232067 -1.769785 18 6 0 2.650979 -0.965564 1.052784 19 6 0 -5.296981 -1.122455 0.166626 20 6 0 -4.838925 -0.442365 -2.115214 21 6 0 -3.140116 2.632440 1.397408 22 6 0 2.402169 -1.304303 2.359825 23 6 0 -5.712417 -0.884550 -1.134629 24 6 0 3.947831 -0.566671 0.488037 25 6 0 -2.691153 3.746055 -0.312360 26 6 0 5.110772 -0.517955 1.271239 27 6 0 4.033791 -0.223741 -0.869026 28 6 0 6.322882 -0.138980 0.720176 29 6 0 5.241041 0.156752 -1.431911 30 6 0 6.395016 0.201334 -0.638389 31 6 0 7.643408 0.592561 -1.211572 32 1 0 -1.525327 -2.012130 1.017951 33 1 0 -0.377095 1.029833 1.187000 34 1 0 -1.850455 0.392208 1.954308 35 1 0 -0.146621 -2.086743 -1.711472 36 1 0 -1.792538 -2.664976 -1.377561 37 1 0 -0.401305 -3.472351 -0.632979 38 1 0 -1.066610 1.250591 -1.305569 39 1 0 -2.801700 0.105712 -2.519915 40 1 0 -5.984015 -1.469513 0.929108 41 1 0 -5.197464 -0.269618 -3.123642 42 1 0 -3.552793 2.246322 2.319154 43 1 0 3.084786 -1.344077 3.196599 44 1 0 -2.712554 4.514141 -1.073383 45 1 0 5.075980 -0.779139 2.323651 46 1 0 3.135627 -0.260082 -1.474995 47 1 0 7.215968 -0.105177 1.334859 48 1 0 5.296488 0.420219 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057348 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711794 3.122569 4.813818 7 N 5.913852 4.733420 6.521568 2.773213 1.349556 8 N 7.137545 4.961745 6.344007 4.780265 2.187893 9 N 9.346056 12.853712 15.787822 9.553851 11.120244 10 C 3.849585 2.893575 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835012 12 C 3.655267 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417589 2.906504 14 C 3.917913 4.080700 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016273 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254161 9.968281 4.388142 5.656419 19 C 6.530142 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939237 3.806903 6.069623 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124983 5.859990 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635047 11.128190 5.189109 6.620347 25 C 7.055355 5.363132 6.576572 4.013982 2.087973 26 C 4.698444 8.709040 12.423475 6.536562 7.700335 27 C 4.972832 8.081370 11.081630 4.940862 6.763898 28 C 6.072932 9.988309 13.529917 7.465475 8.732919 29 C 6.289788 9.444119 12.303408 6.110170 7.916053 30 C 6.761423 10.323615 13.480223 7.286145 8.833709 31 C 8.185746 11.715069 14.740660 8.513444 10.075968 32 H 2.767334 2.329975 6.071565 3.302965 4.099142 33 H 3.258811 3.891393 7.434639 2.590950 2.072422 34 H 3.393698 2.307500 6.344941 3.353590 2.058699 35 H 4.382834 4.941125 6.928974 2.531786 5.190697 36 H 4.786436 3.888627 5.438770 3.106242 5.164700 37 H 3.829615 4.586559 7.060125 3.847236 5.932807 38 H 5.193122 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846820 40 H 6.933466 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442311 42 H 5.844879 3.433858 6.098008 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169402 6.683900 44 H 7.989796 6.364058 7.067369 4.607798 3.129209 45 H 4.428956 8.668104 12.652734 7.015670 7.900155 46 H 4.904738 7.477730 10.168568 4.045277 6.161169 47 H 6.771442 10.836572 14.517399 8.493565 9.611183 48 H 7.113937 9.933170 12.431464 6.284686 8.260826 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965260 2.252688 0.000000 9 N 7.608566 10.732260 12.732902 0.000000 10 C 3.230973 2.969157 4.488046 10.390799 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587266 2.425707 3.605244 10.452146 1.545800 13 C 4.669459 3.409326 4.386217 11.829847 1.533406 14 C 3.018713 5.376504 7.009927 10.085437 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553578 16 C 5.519581 4.296008 4.660023 12.929081 2.574573 17 C 5.495422 3.688847 4.700519 12.221397 2.546874 18 C 1.376535 5.988153 7.756272 6.861725 4.435826 19 C 6.849031 5.215010 5.202813 14.224113 3.864199 20 C 6.830133 4.713758 5.236723 13.573287 3.841974 21 C 6.059404 2.196954 1.323584 12.314892 3.594866 22 C 2.313965 6.459867 7.932416 7.769709 4.804976 23 C 7.391193 5.364036 5.450372 14.493984 4.329291 24 C 2.453224 6.715028 8.616100 5.392294 5.549633 25 C 6.403230 1.322767 1.352569 11.778945 4.116809 26 C 3.743573 7.843625 9.629144 4.830630 6.819568 27 C 2.828295 6.592948 8.676262 4.831227 5.636760 28 C 4.877499 8.717832 10.571940 3.509220 7.924422 29 C 4.213394 7.606875 9.708231 3.509466 6.928173 30 C 5.069971 8.615911 10.612553 2.590977 7.976343 31 C 6.464263 9.754269 11.758107 1.162663 9.295584 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973340 2.730971 4.162088 9.480803 2.159808 34 H 4.067902 3.300848 3.916562 11.132195 2.193589 35 H 2.788840 5.287387 7.161663 9.302574 2.828823 36 H 4.057102 5.499156 6.959189 11.051065 2.764484 37 H 3.250461 6.381108 7.969305 10.119624 3.498866 38 H 3.788908 1.921113 4.050897 9.739313 1.932029 39 H 5.268635 3.538000 4.939615 11.520401 2.709143 40 H 7.581019 6.051584 5.757980 15.063240 4.726869 41 H 7.571757 5.289485 5.822745 13.982239 4.712028 42 H 6.410496 3.226026 2.152651 12.919167 4.004112 43 H 3.358015 7.318732 8.674588 7.741257 5.824140 44 H 7.105964 2.102384 2.149524 11.944680 4.950608 45 H 4.108460 8.207537 9.828158 5.631447 7.095227 46 H 2.446425 5.909938 8.071725 5.650440 4.878499 47 H 5.844300 9.637781 11.410769 3.492092 8.893832 48 H 4.842046 7.791381 9.955969 3.492745 7.269619 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449975 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832725 5.824577 20 C 4.744295 4.800128 2.441084 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571909 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579222 7.045046 5.325980 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680412 8.326430 6.619279 4.728364 27 C 5.218687 5.878882 7.078297 5.346753 4.120638 28 C 7.360434 7.819846 9.434187 7.689393 5.975593 29 C 6.581058 7.144622 8.348152 6.620527 5.505770 30 C 7.542273 8.027862 9.448881 7.694530 6.305335 31 C 8.916429 9.353223 10.749401 8.998853 7.715492 32 H 1.094339 2.812402 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124548 35 H 2.165274 4.185003 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645891 4.943598 40 H 5.145096 5.084898 3.426300 5.607372 6.464667 41 H 5.629054 5.707710 3.426358 5.391033 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615870 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821986 8.582142 6.943224 4.859594 46 H 4.565195 5.319126 6.248865 4.562766 3.713249 47 H 8.300200 8.702562 10.410479 8.673885 6.872183 48 H 7.043916 7.602923 8.608978 6.935647 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286225 6.826505 4.501792 4.967785 22 C 6.654404 7.289134 1.372955 8.007503 8.555837 23 C 2.367541 2.385236 8.645098 1.386525 1.385663 24 C 7.917188 7.797219 1.469654 9.267079 9.165121 25 C 4.877419 4.314685 7.252678 5.542758 5.040443 26 C 9.117279 9.143845 2.509714 10.483650 10.510483 27 C 8.133864 7.595229 2.481094 9.430990 8.962470 28 C 10.316541 10.141572 3.778457 11.674538 11.520304 29 C 9.454909 8.764024 3.760549 10.735064 10.120848 30 C 10.473368 9.976687 4.270776 11.794204 11.348867 31 C 11.819963 11.195614 5.699072 13.126096 12.557718 32 H 2.736680 3.856219 4.305583 3.967575 4.822947 33 H 4.135617 4.487369 3.628891 5.466149 5.742813 34 H 2.891524 4.123771 4.787400 4.167560 5.117467 35 H 4.548037 3.839396 4.089587 5.566265 4.988456 36 H 3.346993 3.002519 5.342229 4.128560 3.842474 37 H 4.527348 4.630581 4.294439 5.488991 5.574075 38 H 4.015310 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148129 40 H 2.152414 3.866107 8.650571 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781617 7.099767 4.361677 5.342920 43 H 7.572970 8.328514 2.219775 8.915373 9.581943 44 H 5.763276 4.862503 7.957087 6.323615 5.493069 45 H 9.229263 9.525615 2.744174 10.600422 10.868407 46 H 7.384625 6.650054 2.668756 8.634088 8.002286 47 H 11.240562 11.164891 4.653919 12.608470 12.543410 48 H 9.804342 8.857196 4.628125 11.028189 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829449 2.537078 9.800739 0.000000 25 C 2.089262 7.654320 5.589872 7.957157 0.000000 26 C 8.832784 3.023226 11.093422 1.402930 9.031036 27 C 8.047325 3.775617 9.772194 1.402359 7.829051 28 C 9.883711 4.406633 12.200188 2.424391 9.869775 29 C 9.185743 4.956929 11.006858 2.425270 8.778166 30 C 10.048556 5.215271 12.166155 2.801317 9.758576 31 C 11.280615 6.619937 13.437479 4.229631 10.842337 32 H 4.931892 4.210329 4.841153 5.685563 6.023751 33 H 3.201079 3.814186 6.125397 4.662870 3.870505 34 H 2.644239 4.596456 5.107484 6.057188 4.134350 35 H 6.395063 4.866621 5.723294 4.890092 6.515650 36 H 6.130174 5.780575 4.312121 6.390240 6.560754 37 H 6.992284 4.638617 5.929273 5.349265 7.579683 38 H 3.676278 5.656414 5.115815 5.627085 3.138940 39 H 4.673789 7.271881 3.372226 7.419976 4.258829 40 H 5.013291 8.508956 2.162165 9.982547 6.291767 41 H 5.752784 9.428331 2.144642 9.837119 5.505501 42 H 1.081205 6.933266 5.137602 8.217377 3.149046 43 H 7.602578 1.080620 9.816389 2.947119 8.460716 44 H 3.135031 8.473583 6.176471 8.521351 1.081467 45 H 8.944330 2.725137 11.329622 2.165027 9.367726 46 H 7.483471 4.041560 8.876580 2.146432 7.166046 47 H 10.711999 5.065680 13.185178 3.407462 10.756224 48 H 9.546010 5.899337 11.167632 3.408630 8.920451 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702581 5.025396 6.817164 6.259745 7.062572 34 H 7.053628 6.555529 8.283035 7.862013 8.645594 35 H 6.244826 4.653637 7.180610 5.842802 7.012833 36 H 7.699450 6.337535 8.754495 7.578677 8.706213 37 H 6.537392 5.502659 7.626078 6.756090 7.725669 38 H 6.922987 5.327130 7.787114 6.403039 7.564518 39 H 8.795967 7.039738 9.685868 8.116159 9.387697 40 H 11.140773 10.253862 12.380375 11.585381 12.589249 41 H 11.208765 9.502709 12.145385 10.583296 11.865238 42 H 9.154055 8.591971 10.284715 9.786129 10.577710 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592898 8.246361 10.320247 9.076071 10.086493 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382889 3.255849 0.000000 34 H 10.009814 2.600637 1.779359 0.000000 35 H 8.253068 3.058782 4.262311 4.741961 0.000000 36 H 9.983796 2.497216 4.715089 4.522287 1.776201 37 H 9.031926 2.474114 4.856188 4.871233 1.774238 38 H 8.735346 4.031689 2.595585 3.460929 3.485532 39 H 10.537982 4.316350 4.524812 4.583189 3.536931 40 H 13.947807 4.492463 6.144168 4.647942 6.436521 41 H 13.011048 5.802908 6.595921 6.117685 5.550422 42 H 11.855627 4.892665 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653876 5.377228 5.923066 44 H 11.074468 6.955243 4.764883 5.186566 7.110755 45 H 4.579416 6.841226 5.856653 7.034485 6.728121 46 H 4.595268 5.568568 4.592310 6.086593 3.763743 47 H 2.674669 8.952493 7.678848 9.101161 8.210631 48 H 2.674656 8.044179 6.784443 8.412348 6.042124 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162292 4.703717 2.407472 0.000000 40 H 4.931363 6.133362 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394142 7.165905 4.506795 5.344431 4.653010 43 H 6.815864 5.598932 6.651008 8.332535 9.348819 44 H 7.244217 8.325856 3.662486 4.640544 7.107499 45 H 8.026948 6.782013 7.417713 9.289830 11.168924 46 H 5.484506 4.851551 4.468739 6.039661 9.508433 47 H 9.750024 8.557633 8.798356 10.735801 13.276505 48 H 7.809884 7.144145 6.524142 8.104377 11.935746 41 42 43 44 45 41 H 0.000000 42 H 6.217631 0.000000 43 H 10.473566 7.597259 0.000000 44 H 5.767382 4.166331 9.282275 0.000000 45 H 11.639428 9.143805 2.246340 10.010990 0.000000 46 H 8.494618 8.087805 4.795980 7.560140 4.296988 47 H 13.190852 11.066372 4.697617 11.212193 2.451832 48 H 10.536108 10.232463 6.345081 9.104474 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974141687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2227. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3376 3162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2227. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3517 230. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 1 cycles NFock= 1 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 0.000000476 -0.000002941 -0.000001956 2 9 0.000000272 -0.000002196 -0.000000778 3 9 -0.000000311 0.000001158 -0.000000209 4 8 -0.000000198 0.000001334 0.000000582 5 7 0.000000151 -0.000001096 0.000002605 6 7 0.000000139 -0.000000078 -0.000001261 7 7 -0.000000376 0.000000285 0.000003459 8 7 -0.000000044 -0.000000993 0.000004673 9 7 -0.000000229 0.000002574 -0.000000039 10 6 -0.000000197 -0.000000028 0.000000065 11 6 0.000000088 -0.000000320 -0.000001544 12 6 0.000000106 -0.000001326 0.000001204 13 6 -0.000000242 0.000000277 -0.000000078 14 6 0.000000010 0.000000996 -0.000002640 15 6 0.000000150 -0.000001032 -0.000001508 16 6 0.000000381 -0.000000717 -0.000000525 17 6 -0.000000036 0.000001700 0.000000605 18 6 0.000000250 -0.000001046 -0.000001306 19 6 0.000000167 -0.000000548 -0.000000265 20 6 -0.000000154 0.000002104 0.000000150 21 6 -0.000000037 -0.000001717 0.000003594 22 6 0.000000416 -0.000002586 -0.000001752 23 6 -0.000000093 0.000000898 -0.000000150 24 6 0.000000061 -0.000000327 -0.000001131 25 6 -0.000000355 0.000000076 0.000004868 26 6 0.000000183 -0.000001181 -0.000001183 27 6 -0.000000060 0.000001254 -0.000000680 28 6 0.000000151 -0.000000401 -0.000001003 29 6 -0.000000166 0.000001998 -0.000000349 30 6 -0.000000038 0.000001175 -0.000000606 31 6 -0.000000447 0.000001743 -0.000000148 32 1 0.000000302 -0.000001276 -0.000001997 33 1 0.000000099 -0.000001384 0.000001341 34 1 0.000000240 -0.000002360 0.000000819 35 1 -0.000000087 0.000001914 -0.000002261 36 1 0.000000013 0.000001440 -0.000002683 37 1 0.000000142 0.000000664 -0.000003799 38 1 -0.000000252 0.000001415 0.000001663 39 1 -0.000000401 0.000002637 0.000000602 40 1 0.000000175 -0.000001473 -0.000000739 41 1 -0.000000444 0.000003187 0.000000481 42 1 0.000000143 -0.000002930 0.000003237 43 1 0.000000512 -0.000003474 -0.000001856 44 1 -0.000000447 0.000000983 0.000005651 45 1 0.000000372 -0.000002360 -0.000001460 46 1 -0.000000180 0.000001877 -0.000000609 47 1 0.000000175 -0.000001076 -0.000000983 48 1 -0.000000381 0.000003180 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005651 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000332 RMS 0.000000087 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 Trust test= 0.00D+00 RLast= 5.71D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.96940082D-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: 0.14808 0.85192 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.372779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701417 2.561192 2 9 0 -3.564264 -1.136272 1.728157 3 9 0 -6.998735 -1.092912 -1.443908 4 8 0 -0.864809 0.296728 -1.249748 5 7 0 -2.135866 2.031928 0.742655 6 7 0 1.551016 -1.019917 0.226963 7 7 0 -1.833836 2.740130 -0.365734 8 7 0 -3.515650 3.729803 0.759722 9 7 0 8.659645 0.911003 -1.678090 10 6 0 -1.554958 -0.206890 -0.135096 11 6 0 -0.884069 -1.560085 0.255049 12 6 0 -1.434240 0.798757 1.032638 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801550 -2.504409 -0.945369 15 6 0 0.479739 -1.381717 0.865180 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507834 -0.232068 -1.769784 18 6 0 2.650977 -0.965568 1.052784 19 6 0 -5.296982 -1.122451 0.166631 20 6 0 -4.838928 -0.442364 -2.115210 21 6 0 -3.140108 2.632442 1.397405 22 6 0 2.402168 -1.304312 2.359823 23 6 0 -5.712419 -0.884547 -1.134624 24 6 0 3.947830 -0.566672 0.488038 25 6 0 -2.691146 3.746055 -0.312365 26 6 0 5.110770 -0.517955 1.271241 27 6 0 4.033790 -0.223738 -0.869025 28 6 0 6.322879 -0.138976 0.720179 29 6 0 5.241039 0.156759 -1.431908 30 6 0 6.395013 0.201341 -0.638385 31 6 0 7.643405 0.592572 -1.211567 32 1 0 -1.525329 -2.012133 1.017950 33 1 0 -0.377090 1.029829 1.186994 34 1 0 -1.850450 0.392208 1.954306 35 1 0 -0.146623 -2.086748 -1.711473 36 1 0 -1.792540 -2.664979 -1.377563 37 1 0 -0.401308 -3.472355 -0.632980 38 1 0 -1.066609 1.250586 -1.305574 39 1 0 -2.801703 0.105708 -2.519916 40 1 0 -5.984015 -1.469507 0.929115 41 1 0 -5.197469 -0.269619 -3.123638 42 1 0 -3.552784 2.246327 2.319152 43 1 0 3.084786 -1.344089 3.196597 44 1 0 -2.712547 4.514140 -1.073389 45 1 0 5.075978 -0.779141 2.323652 46 1 0 3.135625 -0.260080 -1.474994 47 1 0 7.215964 -0.105172 1.334863 48 1 0 5.296486 0.420227 -2.482807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057352 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122569 4.813813 7 N 5.913857 4.733420 6.521568 2.773213 1.349556 8 N 7.137549 4.961746 6.344009 4.780265 2.187893 9 N 9.346056 12.853708 15.787823 9.553849 11.120231 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080702 6.375419 2.818336 5.020775 15 C 1.747011 4.142334 7.832168 3.016274 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254158 9.968281 4.388143 5.656415 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939241 3.806904 6.069623 4.199996 1.340827 22 C 1.710502 6.002129 10.143473 5.124986 5.859990 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635043 11.128190 5.189109 6.620340 25 C 7.055360 5.363132 6.576573 4.013982 2.087973 26 C 4.698444 8.709036 12.423474 6.536562 7.700328 27 C 4.972832 8.081367 11.081631 4.940861 6.763889 28 C 6.072932 9.988304 13.529917 7.465475 8.732909 29 C 6.289788 9.444115 12.303409 6.110169 7.916042 30 C 6.761423 10.323610 13.480224 7.286143 8.833698 31 C 8.185746 11.715064 14.740661 8.513442 10.075956 32 H 2.767333 2.329975 6.071563 3.302964 4.099143 33 H 3.258816 3.891392 7.434639 2.590950 2.072422 34 H 3.393700 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941127 6.928978 2.531786 5.190696 36 H 4.786435 3.888630 5.438774 3.106240 5.164700 37 H 3.829611 4.586561 7.060127 3.847235 5.932807 38 H 5.193126 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844882 3.433859 6.098009 4.874751 2.130485 43 H 2.445343 6.812442 11.102917 6.169405 6.683901 44 H 7.989801 6.364058 7.067370 4.607797 3.129209 45 H 4.428956 8.668099 12.652733 7.015671 7.900150 46 H 4.904738 7.477727 10.168570 4.045275 6.161160 47 H 6.771442 10.836566 14.517399 8.493565 9.611173 48 H 7.113937 9.933166 12.431466 6.284683 8.260814 6 7 8 9 10 6 N 0.000000 7 N 5.093767 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608567 10.732246 12.732885 0.000000 10 C 3.230971 2.969157 4.488046 10.390795 0.000000 11 C 2.494436 4.447390 5.929825 10.046182 1.559950 12 C 3.587261 2.425707 3.605244 10.452136 1.545800 13 C 4.669459 3.409326 4.386218 11.829845 1.533406 14 C 3.018715 5.376503 7.009927 10.085441 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519580 4.296008 4.660024 12.929079 2.574573 17 C 5.495422 3.688847 4.700520 12.221398 2.546873 18 C 1.376535 5.988150 7.756268 6.861725 4.435825 19 C 6.849031 5.215010 5.202814 14.224112 3.864199 20 C 6.830133 4.713758 5.236724 13.573288 3.841973 21 C 6.059398 2.196954 1.323584 12.314876 3.594866 22 C 2.313965 6.459869 7.932416 7.769709 4.804977 23 C 7.391193 5.364036 5.450373 14.493984 4.329291 24 C 2.453224 6.715022 8.616092 5.392294 5.549632 25 C 6.403225 1.322767 1.352569 11.778929 4.116809 26 C 3.743573 7.843619 9.629135 4.830630 6.819566 27 C 2.828295 6.592939 8.676252 4.831228 5.636758 28 C 4.877499 8.717824 10.571929 3.509220 7.924420 29 C 4.213394 7.606864 9.708218 3.509466 6.928170 30 C 5.069971 8.615900 10.612539 2.590977 7.976340 31 C 6.464263 9.754257 11.758091 1.162663 9.295581 32 H 3.327769 4.959210 6.082589 10.933757 2.142264 33 H 2.973334 2.730971 4.162088 9.480791 2.159808 34 H 4.067897 3.300848 3.916562 11.132185 2.193589 35 H 2.788842 5.287386 7.161663 9.302579 2.828824 36 H 4.057104 5.499155 6.959190 11.051069 2.764484 37 H 3.250465 6.381107 7.969305 10.119632 3.498866 38 H 3.788907 1.921113 4.050897 9.739307 1.932030 39 H 5.268637 3.538000 4.939616 11.520402 2.709143 40 H 7.581018 6.051584 5.757981 15.063237 4.726869 41 H 7.571758 5.289485 5.822746 13.982242 4.712028 42 H 6.410490 3.226026 2.152651 12.919151 4.004112 43 H 3.358015 7.318735 8.674589 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944664 4.950608 45 H 4.108460 8.207533 9.828150 5.631447 7.095226 46 H 2.446425 5.909929 8.071716 5.650440 4.878497 47 H 5.844300 9.637772 11.410757 3.492092 8.893830 48 H 4.842046 7.791369 9.955954 3.492745 7.269615 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824576 20 C 4.744295 4.800128 2.441084 4.681985 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431393 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526041 24 C 4.938461 5.579216 7.045045 5.325982 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142895 26 C 6.169018 6.680406 8.326428 6.619282 4.728364 27 C 5.218687 5.878874 7.078296 5.346756 4.120638 28 C 7.360435 7.819838 9.434186 7.689396 5.975593 29 C 6.581058 7.144613 8.348151 6.620530 5.505770 30 C 7.542273 8.027853 9.448880 7.694534 6.305335 31 C 8.916429 9.353214 10.749399 8.998857 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124546 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943599 40 H 5.145096 5.084898 3.426300 5.607375 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026957 42 H 5.086387 2.870333 3.919246 6.387165 5.615869 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821981 8.582141 6.943226 4.859594 46 H 4.565195 5.319118 6.248865 4.562769 3.713249 47 H 8.300200 8.702555 10.410477 8.673888 6.872183 48 H 7.043916 7.602914 8.608977 6.935651 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286226 6.826500 4.501792 4.967786 22 C 6.654403 7.289135 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797220 1.469654 9.267078 9.165122 25 C 4.877420 4.314686 7.252675 5.542758 5.040444 26 C 9.117277 9.143845 2.509713 10.483648 10.510483 27 C 8.133862 7.595230 2.481094 9.430989 8.962471 28 C 10.316538 10.141573 3.778457 11.674536 11.520304 29 C 9.454907 8.764025 3.760549 10.735063 10.120849 30 C 10.473365 9.976687 4.270776 11.794203 11.348868 31 C 11.819960 11.195614 5.699072 13.126094 12.557719 32 H 2.736679 3.856218 4.305583 3.967574 4.822945 33 H 4.135616 4.487369 3.628886 5.466149 5.742813 34 H 2.891524 4.123771 4.787395 4.167559 5.117467 35 H 4.548040 3.839398 4.089588 5.566268 4.988460 36 H 3.346996 3.002520 5.342230 4.128564 3.842476 37 H 4.527349 4.630581 4.294441 5.488993 5.574076 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676728 4.781617 7.099762 4.361678 5.342921 43 H 7.572968 8.328515 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957084 6.323615 5.493070 45 H 9.229260 9.525615 2.744174 10.600420 10.868408 46 H 7.384624 6.650055 2.668756 8.634088 8.002288 47 H 11.240558 11.164891 4.653919 12.608467 12.543410 48 H 9.804340 8.857197 4.628125 11.028188 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829440 2.537077 9.800739 0.000000 25 C 2.089262 7.654322 5.589873 7.957150 0.000000 26 C 8.832775 3.023226 11.093422 1.402929 9.031029 27 C 8.047315 3.775617 9.772195 1.402359 7.829041 28 C 9.883699 4.406633 12.200187 2.424391 9.869764 29 C 9.185731 4.956929 11.006859 2.425270 8.778153 30 C 10.048543 5.215271 12.166155 2.801318 9.758563 31 C 11.280601 6.619937 13.437479 4.229631 10.842322 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814187 6.125397 4.662862 3.870505 34 H 2.644239 4.596454 5.107484 6.057181 4.134350 35 H 6.395063 4.866621 5.723298 4.890094 6.515649 36 H 6.130176 5.780575 4.312124 6.390242 6.560753 37 H 6.992284 4.638616 5.929275 5.349269 7.579683 38 H 3.676278 5.656417 5.115815 5.627083 3.138940 39 H 4.673789 7.271883 3.372226 7.419978 4.258829 40 H 5.013292 8.508953 2.162165 9.982545 6.291768 41 H 5.752785 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933264 5.137603 8.217369 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460718 44 H 3.135031 8.473584 6.176471 8.521344 1.081467 45 H 8.944322 2.725137 11.329621 2.165027 9.367721 46 H 7.483461 4.041559 8.876582 2.146432 7.166037 47 H 10.711988 5.065680 13.185177 3.407462 10.756214 48 H 9.545997 5.899337 11.167633 3.408631 8.920437 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702573 5.025386 6.817155 6.259734 7.062562 34 H 7.053621 6.555522 8.283027 7.862004 8.645585 35 H 6.244828 4.653641 7.180613 5.842806 7.012836 36 H 7.699452 6.337537 8.754498 7.578680 8.706216 37 H 6.537396 5.502665 7.626083 6.756096 7.725675 38 H 6.922986 5.327127 7.787111 6.403034 7.564513 39 H 8.795968 7.039740 9.685870 8.116161 9.387699 40 H 11.140770 10.253860 12.380372 11.585379 12.589246 41 H 11.208766 9.502712 12.145387 10.583299 11.865241 42 H 9.154045 8.591961 10.284703 9.786117 10.577696 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592891 8.246351 10.320237 9.076058 10.086481 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382877 3.255850 0.000000 34 H 10.009805 2.600639 1.779359 0.000000 35 H 8.253072 3.058782 4.262310 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031933 2.474114 4.856188 4.871233 1.774238 38 H 8.735340 4.031689 2.595585 3.460929 3.485531 39 H 10.537984 4.316349 4.524812 4.583189 3.536933 40 H 13.947805 4.492462 6.144167 4.647941 6.436524 41 H 13.011051 5.802906 6.595921 6.117685 5.550425 42 H 11.855612 4.892666 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653877 5.377227 5.923065 44 H 11.074453 6.955243 4.764883 5.186566 7.110755 45 H 4.579416 6.841227 5.856647 7.034479 6.728123 46 H 4.595268 5.568568 4.592300 6.086586 3.763747 47 H 2.674670 8.952493 7.678839 9.101152 8.210633 48 H 2.674656 8.044179 6.784432 8.412339 6.042128 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931367 6.133364 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394145 7.165906 4.506795 5.344432 4.653011 43 H 6.815863 5.598931 6.651012 8.332537 9.348816 44 H 7.244216 8.325856 3.662486 4.640545 7.107500 45 H 8.026949 6.782016 7.417712 9.289831 11.168921 46 H 5.484509 4.851556 4.468735 6.039663 9.508433 47 H 9.750026 8.557638 8.798353 10.735802 13.276502 48 H 7.809887 7.144152 6.524136 8.104379 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217632 0.000000 43 H 10.473567 7.597258 0.000000 44 H 5.767383 4.166331 9.282278 0.000000 45 H 11.639429 9.143797 2.246340 10.010985 0.000000 46 H 8.494621 8.087796 4.795980 7.560131 4.296988 47 H 13.190854 11.066360 4.697617 11.212183 2.451832 48 H 10.536112 10.232450 6.345081 9.104459 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975553641 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3321 2993. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1512. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1637 1475. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000460 -0.000002889 -0.000001928 2 9 0.000000301 -0.000002236 -0.000000700 3 9 -0.000000135 0.000001157 -0.000000196 4 8 -0.000000194 0.000001348 0.000000566 5 7 -0.000000017 -0.000001013 0.000002681 6 7 0.000000100 -0.000000187 -0.000001276 7 7 -0.000000246 0.000000292 0.000003494 8 7 -0.000000140 -0.000001116 0.000004809 9 7 -0.000000277 0.000002463 -0.000000038 10 6 -0.000000035 0.000000037 0.000000069 11 6 0.000000142 -0.000000379 -0.000001548 12 6 0.000000082 -0.000001293 0.000001222 13 6 -0.000000052 0.000000317 -0.000000002 14 6 0.000000031 0.000001010 -0.000002642 15 6 0.000000196 -0.000000973 -0.000001533 16 6 0.000000149 -0.000000794 -0.000000405 17 6 -0.000000210 0.000001766 0.000000352 18 6 0.000000205 -0.000001049 -0.000001346 19 6 0.000000098 -0.000000573 -0.000000435 20 6 -0.000000246 0.000002080 0.000000244 21 6 -0.000000011 -0.000001825 0.000003556 22 6 0.000000399 -0.000002547 -0.000001707 23 6 -0.000000101 0.000000895 -0.000000126 24 6 0.000000096 -0.000000309 -0.000001089 25 6 -0.000000290 0.000000148 0.000004766 26 6 0.000000208 -0.000001127 -0.000001176 27 6 -0.000000094 0.000001239 -0.000000687 28 6 0.000000118 -0.000000411 -0.000000932 29 6 -0.000000191 0.000001962 -0.000000416 30 6 -0.000000101 0.000001133 -0.000000539 31 6 -0.000000265 0.000001858 -0.000000222 32 1 0.000000273 -0.000001284 -0.000001983 33 1 0.000000091 -0.000001402 0.000001335 34 1 0.000000236 -0.000002372 0.000000807 35 1 -0.000000098 0.000001922 -0.000002254 36 1 -0.000000014 0.000001431 -0.000002692 37 1 0.000000142 0.000000673 -0.000003800 38 1 -0.000000266 0.000001394 0.000001685 39 1 -0.000000360 0.000002671 0.000000602 40 1 0.000000215 -0.000001481 -0.000000760 41 1 -0.000000414 0.000003197 0.000000504 42 1 0.000000158 -0.000002912 0.000003162 43 1 0.000000519 -0.000003464 -0.000001844 44 1 -0.000000448 0.000001018 0.000005630 45 1 0.000000360 -0.000002336 -0.000001469 46 1 -0.000000186 0.000001871 -0.000000619 47 1 0.000000180 -0.000001067 -0.000000995 48 1 -0.000000367 0.000003159 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001524 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 0.000000010 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -2.91D-11 DEPred=-8.37D-12 R= 3.48D+00 Trust test= 3.48D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-2.38959080D-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: 0.92973 0.07027 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04861 0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 -0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 -0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 -0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 -0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 -0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 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2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 -0.00000 -0.00000 -0.00000 3.14071 D5 -2.81055 0.00000 -0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 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0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-6.066038D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701409 2.561195 2 9 0 -3.564265 -1.136275 1.728156 3 9 0 -6.998732 -1.092916 -1.443914 4 8 0 -0.864809 0.296731 -1.249745 5 7 0 -2.135871 2.031929 0.742658 6 7 0 1.551017 -1.019916 0.226963 7 7 0 -1.833839 2.740132 -0.365730 8 7 0 -3.515657 3.729802 0.759724 9 7 0 8.659647 0.910992 -1.678095 10 6 0 -1.554959 -0.206888 -0.135094 11 6 0 -0.884068 -1.560083 0.255051 12 6 0 -1.434243 0.798758 1.032641 13 6 0 -3.029955 -0.450575 -0.476175 14 6 0 -0.801548 -2.504407 -0.945367 15 6 0 0.479740 -1.381713 0.865182 16 6 0 -3.962326 -0.899060 0.459807 17 6 0 -3.507832 -0.232067 -1.769785 18 6 0 2.650978 -0.965565 1.052784 19 6 0 -5.296981 -1.122455 0.166628 20 6 0 -4.838926 -0.442365 -2.115213 21 6 0 -3.140114 2.632441 1.397407 22 6 0 2.402169 -1.304305 2.359825 23 6 0 -5.712418 -0.884549 -1.134628 24 6 0 3.947831 -0.566671 0.488037 25 6 0 -2.691150 3.746055 -0.312362 26 6 0 5.110772 -0.517957 1.271240 27 6 0 4.033791 -0.223739 -0.869025 28 6 0 6.322881 -0.138981 0.720176 29 6 0 5.241040 0.156755 -1.431910 30 6 0 6.395015 0.201336 -0.638388 31 6 0 7.643407 0.592564 -1.211571 32 1 0 -1.525327 -2.012131 1.017951 33 1 0 -0.377094 1.029832 1.186998 34 1 0 -1.850454 0.392208 1.954308 35 1 0 -0.146622 -2.086744 -1.711472 36 1 0 -1.792538 -2.664977 -1.377561 37 1 0 -0.401305 -3.472352 -0.632979 38 1 0 -1.066610 1.250590 -1.305570 39 1 0 -2.801701 0.105711 -2.519915 40 1 0 -5.984015 -1.469512 0.929109 41 1 0 -5.197466 -0.269618 -3.123641 42 1 0 -3.552792 2.246324 2.319153 43 1 0 3.084786 -1.344079 3.196598 44 1 0 -2.712551 4.514141 -1.073385 45 1 0 5.075980 -0.779142 2.323651 46 1 0 3.135626 -0.260079 -1.474994 47 1 0 7.215967 -0.105178 1.334860 48 1 0 5.296487 0.420223 -2.482809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057349 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332282 8.711795 3.122570 4.813817 7 N 5.913853 4.733420 6.521569 2.773213 1.349556 8 N 7.137546 4.961747 6.344008 4.780265 2.187893 9 N 9.346055 12.853711 15.787822 9.553851 11.120241 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835012 12 C 3.655268 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917913 4.080700 6.375417 2.818337 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388142 5.656418 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939238 3.806904 6.069623 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124983 5.859990 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635046 11.128190 5.189109 6.620346 25 C 7.055356 5.363133 6.576574 4.013981 2.087973 26 C 4.698444 8.709039 12.423475 6.536562 7.700334 27 C 4.972832 8.081369 11.081630 4.940862 6.763895 28 C 6.072932 9.988307 13.529917 7.465476 8.732917 29 C 6.289788 9.444117 12.303408 6.110170 7.916050 30 C 6.761423 10.323614 13.480223 7.286145 8.833706 31 C 8.185746 11.715067 14.740661 8.513444 10.075965 32 H 2.767334 2.329975 6.071565 3.302965 4.099142 33 H 3.258812 3.891392 7.434639 2.590950 2.072422 34 H 3.393698 2.307500 6.344941 3.353590 2.058699 35 H 4.382833 4.941125 6.928975 2.531786 5.190697 36 H 4.786436 3.888627 5.438771 3.106241 5.164700 37 H 3.829614 4.586559 7.060125 3.847236 5.932807 38 H 5.193123 4.597705 6.379752 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846820 40 H 6.933465 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442311 42 H 5.844880 3.433859 6.098008 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169403 6.683900 44 H 7.989797 6.364059 7.067371 4.607797 3.129209 45 H 4.428956 8.668103 12.652734 7.015671 7.900155 46 H 4.904738 7.477729 10.168569 4.045276 6.161165 47 H 6.771442 10.836570 14.517400 8.493566 9.611181 48 H 7.113937 9.933169 12.431464 6.284685 8.260822 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965259 2.252688 0.000000 9 N 7.608566 10.732256 12.732898 0.000000 10 C 3.230972 2.969157 4.488046 10.390798 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587265 2.425707 3.605244 10.452144 1.545800 13 C 4.669459 3.409326 4.386218 11.829847 1.533406 14 C 3.018714 5.376503 7.009927 10.085438 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519581 4.296009 4.660024 12.929081 2.574573 17 C 5.495422 3.688847 4.700519 12.221397 2.546873 18 C 1.376535 5.988151 7.756271 6.861725 4.435826 19 C 6.849031 5.215011 5.202814 14.224113 3.864199 20 C 6.830133 4.713759 5.236723 13.573287 3.841973 21 C 6.059402 2.196954 1.323584 12.314888 3.594866 22 C 2.313965 6.459867 7.932415 7.769709 4.804977 23 C 7.391193 5.364037 5.450373 14.493984 4.329291 24 C 2.453224 6.715026 8.616098 5.392294 5.549633 25 C 6.403229 1.322767 1.352569 11.778940 4.116809 26 C 3.743572 7.843624 9.629142 4.830630 6.819568 27 C 2.828296 6.592944 8.676259 4.831227 5.636760 28 C 4.877499 8.717830 10.571938 3.509220 7.924422 29 C 4.213394 7.606871 9.708227 3.509466 6.928172 30 C 5.069971 8.615908 10.612549 2.590977 7.976342 31 C 6.464263 9.754265 11.758103 1.162663 9.295583 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973339 2.730971 4.162089 9.480800 2.159808 34 H 4.067901 3.300848 3.916562 11.132193 2.193589 35 H 2.788840 5.287387 7.161663 9.302576 2.828824 36 H 4.057103 5.499156 6.959190 11.051066 2.764484 37 H 3.250462 6.381107 7.969305 10.119626 3.498866 38 H 3.788908 1.921113 4.050896 9.739311 1.932030 39 H 5.268636 3.538000 4.939615 11.520401 2.709143 40 H 7.581019 6.051585 5.757982 15.063239 4.726869 41 H 7.571758 5.289485 5.822745 13.982240 4.712028 42 H 6.410495 3.226026 2.152651 12.919163 4.004112 43 H 3.358015 7.318732 8.674588 7.741257 5.824140 44 H 7.105962 2.102384 2.149524 11.944675 4.950608 45 H 4.108460 8.207537 9.828157 5.631447 7.095227 46 H 2.446425 5.909934 8.071721 5.650440 4.878498 47 H 5.844300 9.637779 11.410767 3.492092 8.893832 48 H 4.842046 7.791376 9.955963 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813419 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449975 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832726 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431394 22 C 3.910863 4.571909 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174591 6.526042 24 C 4.938461 5.579221 7.045046 5.325981 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680411 8.326430 6.619280 4.728363 27 C 5.218687 5.878880 7.078297 5.346754 4.120638 28 C 7.360434 7.819844 9.434187 7.689393 5.975593 29 C 6.581058 7.144620 8.348152 6.620528 5.505770 30 C 7.542273 8.027860 9.448881 7.694531 6.305335 31 C 8.916429 9.353221 10.749400 8.998854 7.715492 32 H 1.094339 2.812402 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829973 4.230685 3.124548 35 H 2.165274 4.185002 3.537883 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781534 3.745981 39 H 3.761996 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084898 3.426300 5.607373 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919245 6.387164 5.615870 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821985 8.582142 6.943224 4.859594 46 H 4.565195 5.319123 6.248865 4.562768 3.713249 47 H 8.300200 8.702562 10.410479 8.673885 6.872183 48 H 7.043916 7.602921 8.608978 6.935649 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286225 6.826504 4.501792 4.967785 22 C 6.654404 7.289134 1.372955 8.007502 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797219 1.469654 9.267079 9.165121 25 C 4.877420 4.314685 7.252677 5.542759 5.040444 26 C 9.117279 9.143845 2.509713 10.483650 10.510483 27 C 8.133864 7.595230 2.481094 9.430990 8.962470 28 C 10.316540 10.141573 3.778457 11.674538 11.520304 29 C 9.454908 8.764024 3.760549 10.735064 10.120848 30 C 10.473367 9.976687 4.270776 11.794204 11.348867 31 C 11.819962 11.195614 5.699072 13.126095 12.557718 32 H 2.736680 3.856219 4.305583 3.967574 4.822947 33 H 4.135616 4.487369 3.628890 5.466149 5.742813 34 H 2.891524 4.123771 4.787399 4.167559 5.117467 35 H 4.548038 3.839396 4.089587 5.566266 4.988457 36 H 3.346993 3.002520 5.342229 4.128561 3.842475 37 H 4.527348 4.630581 4.294440 5.488992 5.574075 38 H 4.015311 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781616 7.099766 4.361678 5.342919 43 H 7.572969 8.328514 2.219775 8.915372 9.581943 44 H 5.763277 4.862503 7.957086 6.323616 5.493070 45 H 9.229262 9.525615 2.744174 10.600422 10.868408 46 H 7.384624 6.650054 2.668756 8.634088 8.002286 47 H 11.240561 11.164891 4.653918 12.608469 12.543410 48 H 9.804342 8.857196 4.628125 11.028188 10.178692 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039560 8.844993 0.000000 24 C 7.829447 2.537077 9.800739 0.000000 25 C 2.089262 7.654320 5.589873 7.957155 0.000000 26 C 8.832782 3.023226 11.093422 1.402929 9.031034 27 C 8.047322 3.775617 9.772195 1.402359 7.829047 28 C 9.883709 4.406633 12.200188 2.424391 9.869772 29 C 9.185739 4.956929 11.006859 2.425270 8.778161 30 C 10.048553 5.215271 12.166155 2.801317 9.758572 31 C 11.280612 6.619936 13.437479 4.229631 10.842332 32 H 4.931893 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814186 6.125397 4.662868 3.870505 34 H 2.644239 4.596456 5.107484 6.057187 4.134350 35 H 6.395063 4.866621 5.723295 4.890092 6.515650 36 H 6.130175 5.780575 4.312122 6.390241 6.560754 37 H 6.992284 4.638617 5.929274 5.349266 7.579683 38 H 3.676277 5.656415 5.115815 5.627084 3.138940 39 H 4.673788 7.271882 3.372226 7.419977 4.258828 40 H 5.013292 8.508955 2.162165 9.982546 6.291769 41 H 5.752783 9.428331 2.144642 9.837119 5.505501 42 H 1.081205 6.933266 5.137602 8.217376 3.149046 43 H 7.602578 1.080620 9.816389 2.947119 8.460716 44 H 3.135031 8.473583 6.176472 8.521348 1.081467 45 H 8.944330 2.725137 11.329622 2.165027 9.367726 46 H 7.483467 4.041560 8.876581 2.146432 7.166042 47 H 10.711998 5.065680 13.185178 3.407462 10.756222 48 H 9.546005 5.899337 11.167632 3.408630 8.920446 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702580 5.025393 6.817163 6.259742 7.062570 34 H 7.053627 6.555527 8.283034 7.862010 8.645592 35 H 6.244826 4.653639 7.180610 5.842803 7.012833 36 H 7.699450 6.337536 8.754495 7.578678 8.706213 37 H 6.537392 5.502661 7.626079 6.756092 7.725670 38 H 6.922987 5.327129 7.787113 6.403037 7.564517 39 H 8.795967 7.039738 9.685869 8.116160 9.387698 40 H 11.140773 10.253861 12.380374 11.585380 12.589248 41 H 11.208765 9.502710 12.145386 10.583297 11.865239 42 H 9.154054 8.591968 10.284713 9.786126 10.577707 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592896 8.246356 10.320244 9.076066 10.086489 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382886 3.255849 0.000000 34 H 10.009812 2.600638 1.779359 0.000000 35 H 8.253069 3.058782 4.262311 4.741961 0.000000 36 H 9.983797 2.497216 4.715089 4.522288 1.776201 37 H 9.031927 2.474114 4.856188 4.871233 1.774238 38 H 8.735344 4.031689 2.595585 3.460929 3.485532 39 H 10.537983 4.316350 4.524812 4.583189 3.536932 40 H 13.947807 4.492463 6.144168 4.647941 6.436521 41 H 13.011049 5.802908 6.595921 6.117684 5.550423 42 H 11.855623 4.892665 3.584227 2.543385 6.828134 43 H 6.630503 5.142562 4.653876 5.377228 5.923065 44 H 11.074463 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856653 7.034485 6.728121 46 H 4.595268 5.568568 4.592306 6.086591 3.763745 47 H 2.674669 8.952493 7.678847 9.101160 8.210631 48 H 2.674656 8.044179 6.784440 8.412346 6.042125 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982940 4.816761 0.000000 39 H 3.162293 4.703718 2.407472 0.000000 40 H 4.931363 6.133362 6.047613 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394143 7.165905 4.506795 5.344430 4.653010 43 H 6.815864 5.598932 6.651009 8.332535 9.348818 44 H 7.244217 8.325856 3.662485 4.640544 7.107501 45 H 8.026948 6.782013 7.417713 9.289831 11.168924 46 H 5.484508 4.851553 4.468737 6.039661 9.508433 47 H 9.750024 8.557633 8.798355 10.735802 13.276505 48 H 7.809885 7.144148 6.524140 8.104378 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473566 7.597259 0.000000 44 H 5.767383 4.166331 9.282275 0.000000 45 H 11.639429 9.143805 2.246340 10.010990 0.000000 46 H 8.494619 8.087802 4.795980 7.560135 4.296988 47 H 13.190853 11.066371 4.697617 11.212191 2.451832 48 H 10.536109 10.232459 6.345081 9.104468 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974530828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2409 765. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000461 -0.000002894 -0.000001954 2 9 0.000000316 -0.000002233 -0.000000677 3 9 -0.000000104 0.000001167 -0.000000183 4 8 -0.000000190 0.000001350 0.000000550 5 7 -0.000000074 -0.000000990 0.000002737 6 7 0.000000065 -0.000000174 -0.000001274 7 7 -0.000000229 0.000000253 0.000003495 8 7 -0.000000159 -0.000001120 0.000004868 9 7 -0.000000294 0.000002468 -0.000000026 10 6 0.000000014 0.000000023 0.000000103 11 6 0.000000140 -0.000000362 -0.000001550 12 6 0.000000075 -0.000001286 0.000001218 13 6 -0.000000015 0.000000328 0.000000006 14 6 0.000000040 0.000001005 -0.000002642 15 6 0.000000213 -0.000000977 -0.000001535 16 6 0.000000076 -0.000000818 -0.000000388 17 6 -0.000000244 0.000001767 0.000000294 18 6 0.000000195 -0.000001050 -0.000001340 19 6 0.000000074 -0.000000560 -0.000000484 20 6 -0.000000284 0.000002063 0.000000274 21 6 0.000000048 -0.000001862 0.000003532 22 6 0.000000397 -0.000002564 -0.000001688 23 6 -0.000000089 0.000000895 -0.000000116 24 6 0.000000102 -0.000000317 -0.000001079 25 6 -0.000000293 0.000000168 0.000004720 26 6 0.000000235 -0.000001124 -0.000001169 27 6 -0.000000107 0.000001241 -0.000000727 28 6 0.000000103 -0.000000411 -0.000000949 29 6 -0.000000170 0.000001960 -0.000000401 30 6 -0.000000090 0.000001139 -0.000000527 31 6 -0.000000242 0.000001859 -0.000000239 32 1 0.000000265 -0.000001288 -0.000001980 33 1 0.000000084 -0.000001404 0.000001331 34 1 0.000000240 -0.000002372 0.000000798 35 1 -0.000000099 0.000001923 -0.000002252 36 1 -0.000000018 0.000001431 -0.000002692 37 1 0.000000141 0.000000675 -0.000003801 38 1 -0.000000261 0.000001398 0.000001676 39 1 -0.000000346 0.000002667 0.000000604 40 1 0.000000227 -0.000001475 -0.000000761 41 1 -0.000000406 0.000003198 0.000000507 42 1 0.000000167 -0.000002890 0.000003138 43 1 0.000000524 -0.000003465 -0.000001843 44 1 -0.000000452 0.000001031 0.000005621 45 1 0.000000361 -0.000002336 -0.000001463 46 1 -0.000000195 0.000001866 -0.000000612 47 1 0.000000173 -0.000001063 -0.000000991 48 1 -0.000000375 0.000003163 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 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 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.02958597D-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= 4.96231669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 -0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.450589D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701416 2.561189 2 9 0 -3.564264 -1.136278 1.728154 3 9 0 -6.998734 -1.092911 -1.443912 4 8 0 -0.864810 0.296734 -1.249746 5 7 0 -2.135870 2.031927 0.742662 6 7 0 1.551016 -1.019917 0.226960 7 7 0 -1.833840 2.740132 -0.365726 8 7 0 -3.515655 3.729801 0.759734 9 7 0 8.659649 0.910991 -1.678091 10 6 0 -1.554959 -0.206887 -0.135095 11 6 0 -0.884069 -1.560083 0.255046 12 6 0 -1.434242 0.798755 1.032641 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801549 -2.504405 -0.945374 15 6 0 0.479739 -1.381716 0.865177 16 6 0 -3.962326 -0.899060 0.459806 17 6 0 -3.507834 -0.232063 -1.769784 18 6 0 2.650978 -0.965567 1.052781 19 6 0 -5.296981 -1.122454 0.166628 20 6 0 -4.838928 -0.442360 -2.115212 21 6 0 -3.140111 2.632439 1.397415 22 6 0 2.402168 -1.304311 2.359821 23 6 0 -5.712419 -0.884546 -1.134627 24 6 0 3.947831 -0.566672 0.488036 25 6 0 -2.691151 3.746056 -0.312353 26 6 0 5.110766 -0.517930 1.271246 27 6 0 4.033797 -0.223765 -0.869033 28 6 0 6.322875 -0.138954 0.720184 29 6 0 5.241048 0.156729 -1.431916 30 6 0 6.395016 0.201336 -0.638386 31 6 0 7.643409 0.592563 -1.211568 32 1 0 -1.525328 -2.012133 1.017945 33 1 0 -0.377092 1.029829 1.186998 34 1 0 -1.850452 0.392204 1.954308 35 1 0 -0.146622 -2.086741 -1.711478 36 1 0 -1.792539 -2.664973 -1.377569 37 1 0 -0.401307 -3.472351 -0.632988 38 1 0 -1.066611 1.250592 -1.305569 39 1 0 -2.801703 0.105716 -2.519915 40 1 0 -5.984015 -1.469512 0.929110 41 1 0 -5.197469 -0.269611 -3.123639 42 1 0 -3.552786 2.246321 2.319161 43 1 0 3.084786 -1.344090 3.196595 44 1 0 -2.712553 4.514143 -1.073375 45 1 0 5.075968 -0.779092 2.323663 46 1 0 3.135637 -0.260126 -1.475007 47 1 0 7.215956 -0.105130 1.334873 48 1 0 5.296499 0.420176 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596246 4.267137 6.292363 0.000000 5 N 5.057349 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813816 7 N 5.913854 4.733419 6.521567 2.773212 1.349556 8 N 7.137545 4.961746 6.344009 4.780266 2.187893 9 N 9.346056 12.853711 15.787825 9.553854 11.120242 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835011 12 C 3.655268 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917913 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388143 5.656417 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939237 3.806904 6.069624 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124984 5.859989 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635045 11.128191 5.189110 6.620344 25 C 7.055357 5.363131 6.576572 4.013982 2.087973 26 C 4.698444 8.709033 12.423472 6.536557 7.700318 27 C 4.972832 8.081373 11.081635 4.940872 6.763911 28 C 6.072932 9.988302 13.529916 7.465472 8.732903 29 C 6.289789 9.444121 12.303414 6.110179 7.916064 30 C 6.761423 10.323613 13.480226 7.286147 8.833706 31 C 8.185746 11.715067 14.740663 8.513446 10.075965 32 H 2.767333 2.329974 6.071564 3.302964 4.099142 33 H 3.258813 3.891392 7.434639 2.590949 2.072422 34 H 3.393697 2.307499 6.344941 3.353590 2.058698 35 H 4.382833 4.941126 6.928977 2.531786 5.190697 36 H 4.786436 3.888629 5.438773 3.106240 5.164700 37 H 3.829613 4.586560 7.060126 3.847236 5.932807 38 H 5.193124 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844878 3.433860 6.098012 4.874751 2.130485 43 H 2.445343 6.812442 11.102917 6.169404 6.683900 44 H 7.989798 6.364058 7.067368 4.607798 3.129209 45 H 4.428956 8.668093 12.652729 7.015661 7.900127 46 H 4.904738 7.477738 10.168578 4.045295 6.161197 47 H 6.771442 10.836563 14.517396 8.493559 9.611159 48 H 7.113937 9.933175 12.431473 6.284699 8.260846 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965258 2.252688 0.000000 9 N 7.608567 10.732259 12.732899 0.000000 10 C 3.230972 2.969156 4.488047 10.390799 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587263 2.425707 3.605244 10.452144 1.545800 13 C 4.669459 3.409325 4.386218 11.829849 1.533406 14 C 3.018714 5.376503 7.009927 10.085439 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519580 4.296007 4.660024 12.929082 2.574573 17 C 5.495422 3.688846 4.700521 12.221401 2.546873 18 C 1.376535 5.988151 7.756269 6.861725 4.435825 19 C 6.849031 5.215009 5.202814 14.224114 3.864199 20 C 6.830134 4.713757 5.236725 13.573291 3.841973 21 C 6.059401 2.196954 1.323584 12.314888 3.594867 22 C 2.313965 6.459868 7.932414 7.769709 4.804976 23 C 7.391193 5.364035 5.450373 14.493987 4.329291 24 C 2.453224 6.715026 8.616096 5.392294 5.549633 25 C 6.403228 1.322767 1.352569 11.778943 4.116809 26 C 3.743573 7.843609 9.629122 4.830630 6.819562 27 C 2.828296 6.592964 8.676277 4.831227 5.636767 28 C 4.877500 8.717818 10.571921 3.509220 7.924417 29 C 4.213395 7.606890 9.708245 3.509466 6.928179 30 C 5.069972 8.615910 10.612549 2.590977 7.976343 31 C 6.464263 9.754268 11.758103 1.162663 9.295584 32 H 3.327769 4.959209 6.082589 10.933757 2.142264 33 H 2.973337 2.730971 4.162088 9.480800 2.159807 34 H 4.067899 3.300848 3.916562 11.132192 2.193589 35 H 2.788841 5.287387 7.161664 9.302576 2.828824 36 H 4.057103 5.499154 6.959190 11.051067 2.764484 37 H 3.250463 6.381107 7.969306 10.119627 3.498866 38 H 3.788909 1.921113 4.050897 9.739315 1.932030 39 H 5.268637 3.537999 4.939617 11.520405 2.709143 40 H 7.581019 6.051583 5.757981 15.063240 4.726869 41 H 7.571759 5.289484 5.822747 13.982244 4.712028 42 H 6.410492 3.226026 2.152651 12.919161 4.004113 43 H 3.358015 7.318734 8.674587 7.741257 5.824141 44 H 7.105963 2.102384 2.149524 11.944680 4.950608 45 H 4.108460 8.207509 9.828122 5.631446 7.095217 46 H 2.446425 5.909971 8.071757 5.650440 4.878513 47 H 5.844301 9.637758 11.410739 3.492092 8.893825 48 H 4.842046 7.791407 9.955995 3.492745 7.269628 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449973 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824576 20 C 4.744295 4.800128 2.441084 4.681984 6.168738 21 C 4.896118 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571907 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526041 24 C 4.938462 5.579219 7.045046 5.325982 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680398 8.326425 6.619286 4.728364 27 C 5.218688 5.878891 7.078303 5.346748 4.120638 28 C 7.360435 7.819834 9.434184 7.689399 5.975594 29 C 6.581059 7.144629 8.348158 6.620523 5.505770 30 C 7.542274 8.027859 9.448883 7.694532 6.305335 31 C 8.916430 9.353221 10.749402 8.998855 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943599 40 H 5.145096 5.084898 3.426300 5.607374 6.464666 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919247 6.387166 5.615869 43 H 4.944812 5.449412 7.188718 5.797054 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979245 45 H 6.356978 6.821963 8.582134 6.943236 4.859595 46 H 4.565195 5.319147 6.248877 4.562755 3.713249 47 H 8.300200 8.702545 10.410472 8.673894 6.872184 48 H 7.043916 7.602938 8.608988 6.935640 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286227 6.826501 4.501793 4.967787 22 C 6.654402 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797221 1.469654 9.267079 9.165123 25 C 4.877419 4.314685 7.252676 5.542757 5.040443 26 C 9.117274 9.143842 2.509714 10.483646 10.510481 27 C 8.133869 7.595237 2.481094 9.430995 8.962477 28 C 10.316536 10.141571 3.778458 11.674535 11.520303 29 C 9.454913 8.764031 3.760549 10.735069 10.120855 30 C 10.473368 9.976689 4.270777 11.794205 11.348870 31 C 11.819963 11.195617 5.699072 13.126097 12.557721 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167559 5.117467 35 H 4.548039 3.839398 4.089588 5.566268 4.988459 36 H 3.346995 3.002519 5.342230 4.128563 3.842475 37 H 4.527348 4.630581 4.294441 5.488992 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781619 7.099762 4.361680 5.342923 43 H 7.572968 8.328515 2.219776 8.915371 9.581943 44 H 5.763275 4.862502 7.957086 6.323614 5.493069 45 H 9.229254 9.525608 2.744174 10.600414 10.868402 46 H 7.384634 6.650067 2.668756 8.634097 8.002297 47 H 11.240555 11.164887 4.653919 12.608464 12.543406 48 H 9.804350 8.857207 4.628125 11.028196 10.178702 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829444 2.537078 9.800740 0.000000 25 C 2.089262 7.654320 5.589872 7.957155 0.000000 26 C 8.832763 3.023225 11.093419 1.402930 9.031017 27 C 8.047337 3.775618 9.772200 1.402359 7.829067 28 C 9.883692 4.406633 12.200186 2.424391 9.869757 29 C 9.185754 4.956929 11.006864 2.425270 8.778181 30 C 10.048552 5.215271 12.166157 2.801318 9.758574 31 C 11.280611 6.619937 13.437482 4.229631 10.842335 32 H 4.931893 4.210329 4.841152 5.685563 6.023751 33 H 3.201079 3.814185 6.125397 4.662866 3.870505 34 H 2.644239 4.596453 5.107484 6.057184 4.134350 35 H 6.395064 4.866621 5.723297 4.890094 6.515650 36 H 6.130176 5.780575 4.312123 6.390242 6.560753 37 H 6.992284 4.638618 5.929274 5.349268 7.579683 38 H 3.676278 5.656416 5.115815 5.627086 3.138941 39 H 4.673791 7.271882 3.372226 7.419978 4.258829 40 H 5.013292 8.508953 2.162165 9.982546 6.291767 41 H 5.752786 9.428331 2.144642 9.837121 5.505501 42 H 1.081205 6.933262 5.137605 8.217371 3.149046 43 H 7.602576 1.080620 9.816388 2.947119 8.460717 44 H 3.135031 8.473583 6.176470 8.521349 1.081467 45 H 8.944296 2.725137 11.329616 2.165027 9.367694 46 H 7.483499 4.041560 8.876590 2.146432 7.166081 47 H 10.711971 5.065680 13.185174 3.407462 10.756197 48 H 9.546031 5.899337 11.167641 3.408630 8.920480 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388965 33 H 5.702564 5.025406 6.817150 6.259753 7.062569 34 H 7.053614 6.555536 8.283023 7.862018 8.645591 35 H 6.244833 4.653633 7.180616 5.842798 7.012834 36 H 7.699456 6.337531 8.754501 7.578673 8.706214 37 H 6.537404 5.502651 7.626089 6.756084 7.725672 38 H 6.922978 5.327143 7.787106 6.403051 7.564519 39 H 8.795965 7.039747 9.685868 8.116168 9.387701 40 H 11.140768 10.253865 12.380371 11.585384 12.589249 41 H 11.208764 9.502717 12.145385 10.583304 11.865242 42 H 9.154034 8.591982 10.284695 9.786137 10.577704 43 H 2.914464 4.322624 4.250904 5.322127 5.296512 44 H 9.592879 8.246379 10.320229 9.076088 10.086493 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382885 3.255850 0.000000 34 H 10.009811 2.600638 1.779359 0.000000 35 H 8.253070 3.058782 4.262310 4.741961 0.000000 36 H 9.983797 2.497216 4.715088 4.522288 1.776201 37 H 9.031928 2.474114 4.856188 4.871233 1.774238 38 H 8.735347 4.031689 2.595585 3.460929 3.485532 39 H 10.537986 4.316350 4.524813 4.583189 3.536933 40 H 13.947808 4.492462 6.144167 4.647941 6.436523 41 H 13.011053 5.802907 6.595921 6.117685 5.550425 42 H 11.855621 4.892666 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653876 5.377226 5.923065 44 H 11.074468 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841228 5.856626 7.034462 6.728132 46 H 4.595268 5.568567 4.592333 6.086610 3.763730 47 H 2.674669 8.952494 7.678827 9.101143 8.210639 48 H 2.674656 8.044179 6.784459 8.412360 6.042116 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816761 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931365 6.133363 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344434 4.653013 43 H 6.815863 5.598932 6.651011 8.332537 9.348816 44 H 7.244216 8.325856 3.662486 4.640544 7.107498 45 H 8.026958 6.782033 7.417697 9.289825 11.168916 46 H 5.484497 4.851531 4.468766 6.039676 9.508441 47 H 9.750032 8.557649 8.798343 10.735798 13.276499 48 H 7.809877 7.144133 6.524162 8.104390 11.935752 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473567 7.597256 0.000000 44 H 5.767382 4.166331 9.282277 0.000000 45 H 11.639424 9.143771 2.246339 10.010958 0.000000 46 H 8.494630 8.087830 4.795980 7.560177 4.296988 47 H 13.190850 11.066344 4.697616 11.212165 2.451832 48 H 10.536120 10.232481 6.345081 9.104505 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973892415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2423. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3381 3202. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2423. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000421 -0.000002881 -0.000001919 2 9 0.000000282 -0.000002230 -0.000000713 3 9 -0.000000163 0.000001155 -0.000000200 4 8 -0.000000199 0.000001324 0.000000577 5 7 0.000000008 -0.000001044 0.000002723 6 7 0.000000151 -0.000000177 -0.000001235 7 7 -0.000000252 0.000000317 0.000003466 8 7 -0.000000089 -0.000001140 0.000004806 9 7 -0.000000338 0.000002449 -0.000000006 10 6 -0.000000039 0.000000020 0.000000081 11 6 0.000000126 -0.000000373 -0.000001571 12 6 0.000000108 -0.000001302 0.000001190 13 6 -0.000000088 0.000000321 -0.000000050 14 6 0.000000029 0.000000998 -0.000002655 15 6 0.000000217 -0.000000984 -0.000001534 16 6 0.000000182 -0.000000787 -0.000000394 17 6 -0.000000186 0.000001769 0.000000387 18 6 0.000000194 -0.000001041 -0.000001384 19 6 0.000000110 -0.000000571 -0.000000410 20 6 -0.000000231 0.000002080 0.000000240 21 6 -0.000000055 -0.000001779 0.000003517 22 6 0.000000440 -0.000002538 -0.000001739 23 6 -0.000000106 0.000000891 -0.000000144 24 6 0.000000115 -0.000000312 -0.000001064 25 6 -0.000000327 0.000000158 0.000004782 26 6 0.000000117 -0.000001145 -0.000001208 27 6 -0.000000142 0.000001225 -0.000000626 28 6 0.000000063 -0.000000469 -0.000000787 29 6 -0.000000325 0.000001958 -0.000000465 30 6 -0.000000154 0.000001113 -0.000000521 31 6 0.000000020 0.000001947 -0.000000361 32 1 0.000000283 -0.000001285 -0.000001975 33 1 0.000000105 -0.000001399 0.000001340 34 1 0.000000226 -0.000002378 0.000000810 35 1 -0.000000097 0.000001926 -0.000002249 36 1 -0.000000005 0.000001433 -0.000002685 37 1 0.000000145 0.000000670 -0.000003801 38 1 -0.000000271 0.000001406 0.000001690 39 1 -0.000000355 0.000002670 0.000000616 40 1 0.000000211 -0.000001485 -0.000000753 41 1 -0.000000419 0.000003196 0.000000503 42 1 0.000000149 -0.000002913 0.000003169 43 1 0.000000531 -0.000003457 -0.000001851 44 1 -0.000000447 0.000001021 0.000005632 45 1 0.000000353 -0.000002360 -0.000001479 46 1 -0.000000170 0.000001893 -0.000000608 47 1 0.000000226 -0.000001076 -0.000000995 48 1 -0.000000352 0.000003187 -0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005632 RMS 0.000001525 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 0.000000030 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 Trust test= 0.00D+00 RLast= 5.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-1.48910774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12103 0.87897 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.984296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701417 2.561192 2 9 0 -3.564265 -1.136272 1.728157 3 9 0 -6.998734 -1.092912 -1.443910 4 8 0 -0.864809 0.296728 -1.249748 5 7 0 -2.135867 2.031928 0.742656 6 7 0 1.551016 -1.019917 0.226963 7 7 0 -1.833836 2.740130 -0.365734 8 7 0 -3.515650 3.729803 0.759723 9 7 0 8.659645 0.911002 -1.678090 10 6 0 -1.554958 -0.206889 -0.135095 11 6 0 -0.884069 -1.560085 0.255049 12 6 0 -1.434240 0.798757 1.032638 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801550 -2.504409 -0.945368 15 6 0 0.479739 -1.381717 0.865180 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507833 -0.232069 -1.769784 18 6 0 2.650977 -0.965568 1.052784 19 6 0 -5.296982 -1.122451 0.166631 20 6 0 -4.838927 -0.442365 -2.115211 21 6 0 -3.140108 2.632442 1.397406 22 6 0 2.402168 -1.304312 2.359823 23 6 0 -5.712419 -0.884547 -1.134625 24 6 0 3.947829 -0.566672 0.488038 25 6 0 -2.691146 3.746055 -0.312364 26 6 0 5.110770 -0.517954 1.271241 27 6 0 4.033790 -0.223739 -0.869025 28 6 0 6.322879 -0.138976 0.720179 29 6 0 5.241039 0.156758 -1.431908 30 6 0 6.395013 0.201341 -0.638385 31 6 0 7.643405 0.592572 -1.211567 32 1 0 -1.525329 -2.012133 1.017950 33 1 0 -0.377090 1.029830 1.186994 34 1 0 -1.850451 0.392208 1.954306 35 1 0 -0.146623 -2.086748 -1.711473 36 1 0 -1.792540 -2.664978 -1.377563 37 1 0 -0.401308 -3.472355 -0.632980 38 1 0 -1.066609 1.250586 -1.305573 39 1 0 -2.801702 0.105708 -2.519916 40 1 0 -5.984016 -1.469506 0.929114 41 1 0 -5.197468 -0.269619 -3.123639 42 1 0 -3.552784 2.246327 2.319154 43 1 0 3.084786 -1.344089 3.196597 44 1 0 -2.712548 4.514139 -1.073388 45 1 0 5.075978 -0.779140 2.323653 46 1 0 3.135625 -0.260082 -1.474994 47 1 0 7.215964 -0.105171 1.334863 48 1 0 5.296486 0.420226 -2.482807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596248 4.267138 6.292363 0.000000 5 N 5.057352 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332280 8.711795 3.122569 4.813814 7 N 5.913857 4.733419 6.521567 2.773213 1.349556 8 N 7.137549 4.961745 6.344009 4.780265 2.187893 9 N 9.346056 12.853708 15.787822 9.553849 11.120232 10 C 3.849587 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655271 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917911 4.080702 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016274 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388143 5.656416 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939241 3.806903 6.069624 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124985 5.859991 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635044 11.128190 5.189109 6.620341 25 C 7.055360 5.363131 6.576572 4.013982 2.087973 26 C 4.698444 8.709036 12.423474 6.536562 7.700328 27 C 4.972832 8.081367 11.081631 4.940861 6.763890 28 C 6.072932 9.988304 13.529917 7.465474 8.732909 29 C 6.289788 9.444115 12.303409 6.110168 7.916043 30 C 6.761423 10.323611 13.480223 7.286143 8.833699 31 C 8.185746 11.715065 14.740661 8.513442 10.075956 32 H 2.767333 2.329976 6.071564 3.302964 4.099142 33 H 3.258816 3.891392 7.434639 2.590950 2.072422 34 H 3.393700 2.307499 6.344941 3.353590 2.058698 35 H 4.382832 4.941127 6.928978 2.531786 5.190696 36 H 4.786435 3.888631 5.438773 3.106240 5.164700 37 H 3.829611 4.586561 7.060127 3.847235 5.932807 38 H 5.193126 4.597705 6.379751 0.976568 2.439067 39 H 6.457742 4.491118 4.495504 2.324085 3.846821 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844882 3.433859 6.098011 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169405 6.683901 44 H 7.989801 6.364057 7.067369 4.607798 3.129209 45 H 4.428956 8.668100 12.652733 7.015670 7.900149 46 H 4.904738 7.477728 10.168570 4.045275 6.161161 47 H 6.771442 10.836567 14.517399 8.493564 9.611173 48 H 7.113937 9.933167 12.431465 6.284683 8.260815 6 7 8 9 10 6 N 0.000000 7 N 5.093768 0.000000 8 N 6.965255 2.252688 0.000000 9 N 7.608566 10.732247 12.732886 0.000000 10 C 3.230971 2.969157 4.488047 10.390795 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559950 12 C 3.587261 2.425707 3.605244 10.452137 1.545800 13 C 4.669459 3.409325 4.386218 11.829845 1.533406 14 C 3.018715 5.376503 7.009927 10.085441 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519580 4.296007 4.660024 12.929079 2.574573 17 C 5.495422 3.688846 4.700521 12.221397 2.546873 18 C 1.376535 5.988150 7.756268 6.861725 4.435825 19 C 6.849031 5.215009 5.202814 14.224111 3.864199 20 C 6.830133 4.713758 5.236725 13.573287 3.841973 21 C 6.059398 2.196954 1.323584 12.314877 3.594867 22 C 2.313965 6.459869 7.932416 7.769709 4.804977 23 C 7.391193 5.364036 5.450374 14.493984 4.329291 24 C 2.453224 6.715022 8.616092 5.392294 5.549632 25 C 6.403226 1.322767 1.352569 11.778930 4.116809 26 C 3.743573 7.843619 9.629134 4.830630 6.819566 27 C 2.828295 6.592940 8.676253 4.831227 5.636758 28 C 4.877499 8.717824 10.571928 3.509220 7.924419 29 C 4.213394 7.606866 9.708219 3.509466 6.928170 30 C 5.069971 8.615901 10.612540 2.590977 7.976340 31 C 6.464263 9.754258 11.758092 1.162663 9.295580 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973334 2.730971 4.162088 9.480791 2.159807 34 H 4.067897 3.300848 3.916562 11.132185 2.193589 35 H 2.788841 5.287386 7.161663 9.302578 2.828824 36 H 4.057104 5.499155 6.959191 11.051068 2.764484 37 H 3.250465 6.381107 7.969306 10.119631 3.498866 38 H 3.788907 1.921113 4.050897 9.739307 1.932030 39 H 5.268636 3.538000 4.939618 11.520401 2.709143 40 H 7.581018 6.051583 5.757981 15.063237 4.726869 41 H 7.571758 5.289485 5.822748 13.982241 4.712028 42 H 6.410490 3.226026 2.152651 12.919151 4.004112 43 H 3.358015 7.318736 8.674589 7.741257 5.824141 44 H 7.105960 2.102384 2.149524 11.944665 4.950608 45 H 4.108460 8.207533 9.828149 5.631447 7.095226 46 H 2.446425 5.909931 8.071717 5.650440 4.878497 47 H 5.844300 9.637773 11.410757 3.492092 8.893830 48 H 4.842046 7.791370 9.955955 3.492745 7.269616 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570394 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824577 20 C 4.744295 4.800128 2.441084 4.681984 6.168738 21 C 4.896118 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571909 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579217 7.045045 5.325982 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680406 8.326428 6.619282 4.728364 27 C 5.218687 5.878875 7.078296 5.346755 4.120638 28 C 7.360435 7.819838 9.434185 7.689396 5.975593 29 C 6.581058 7.144614 8.348151 6.620530 5.505770 30 C 7.542273 8.027853 9.448880 7.694533 6.305335 31 C 8.916429 9.353214 10.749399 8.998856 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919247 6.387166 5.615869 43 H 4.944812 5.449413 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821980 8.582141 6.943226 4.859594 46 H 4.565195 5.319119 6.248865 4.562769 3.713249 47 H 8.300200 8.702555 10.410477 8.673888 6.872183 48 H 7.043916 7.602915 8.608977 6.935651 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286227 6.826500 4.501793 4.967787 22 C 6.654403 7.289135 1.372955 8.007502 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917186 7.797219 1.469654 9.267078 9.165122 25 C 4.877419 4.314686 7.252675 5.542758 5.040444 26 C 9.117277 9.143845 2.509714 10.483648 10.510483 27 C 8.133863 7.595230 2.481094 9.430989 8.962471 28 C 10.316538 10.141572 3.778457 11.674536 11.520304 29 C 9.454907 8.764024 3.760549 10.735063 10.120849 30 C 10.473365 9.976687 4.270776 11.794203 11.348867 31 C 11.819960 11.195613 5.699072 13.126094 12.557718 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628886 5.466149 5.742814 34 H 2.891524 4.123771 4.787395 4.167560 5.117467 35 H 4.548040 3.839397 4.089587 5.566268 4.988459 36 H 3.346996 3.002519 5.342230 4.128564 3.842475 37 H 4.527350 4.630581 4.294441 5.488993 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781619 7.099761 4.361680 5.342922 43 H 7.572969 8.328515 2.219775 8.915372 9.581944 44 H 5.763275 4.862503 7.957085 6.323614 5.493070 45 H 9.229260 9.525614 2.744174 10.600420 10.868407 46 H 7.384624 6.650055 2.668756 8.634088 8.002287 47 H 11.240559 11.164890 4.653918 12.608467 12.543409 48 H 9.804341 8.857196 4.628125 11.028188 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829440 2.537078 9.800739 0.000000 25 C 2.089262 7.654322 5.589872 7.957151 0.000000 26 C 8.832774 3.023226 11.093422 1.402930 9.031029 27 C 8.047315 3.775617 9.772195 1.402359 7.829042 28 C 9.883699 4.406633 12.200187 2.424391 9.869765 29 C 9.185731 4.956929 11.006859 2.425270 8.778155 30 C 10.048544 5.215271 12.166155 2.801317 9.758564 31 C 11.280601 6.619937 13.437479 4.229631 10.842323 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814187 6.125397 4.662862 3.870505 34 H 2.644239 4.596454 5.107484 6.057181 4.134350 35 H 6.395064 4.866621 5.723297 4.890094 6.515650 36 H 6.130176 5.780575 4.312124 6.390242 6.560754 37 H 6.992284 4.638616 5.929275 5.349269 7.579683 38 H 3.676278 5.656417 5.115815 5.627083 3.138940 39 H 4.673791 7.271883 3.372226 7.419977 4.258830 40 H 5.013292 8.508954 2.162165 9.982545 6.291767 41 H 5.752786 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933264 5.137605 8.217368 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460719 44 H 3.135031 8.473585 6.176471 8.521345 1.081467 45 H 8.944322 2.725137 11.329621 2.165027 9.367720 46 H 7.483462 4.041560 8.876582 2.146432 7.166038 47 H 10.711987 5.065680 13.185177 3.407462 10.756214 48 H 9.545998 5.899337 11.167632 3.408630 8.920439 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388964 33 H 5.702573 5.025387 6.817155 6.259735 7.062562 34 H 7.053621 6.555522 8.283027 7.862004 8.645585 35 H 6.244828 4.653640 7.180612 5.842805 7.012836 36 H 7.699452 6.337537 8.754498 7.578679 8.706216 37 H 6.537396 5.502664 7.626083 6.756096 7.725675 38 H 6.922985 5.327127 7.787111 6.403035 7.564513 39 H 8.795967 7.039739 9.685869 8.116160 9.387698 40 H 11.140771 10.253861 12.380372 11.585379 12.589247 41 H 11.208765 9.502711 12.145386 10.583298 11.865240 42 H 9.154045 8.591962 10.284702 9.786117 10.577696 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592891 8.246352 10.320237 9.076060 10.086482 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382878 3.255850 0.000000 34 H 10.009805 2.600639 1.779359 0.000000 35 H 8.253071 3.058782 4.262310 4.741960 0.000000 36 H 9.983799 2.497216 4.715088 4.522288 1.776201 37 H 9.031932 2.474114 4.856188 4.871233 1.774238 38 H 8.735340 4.031689 2.595585 3.460929 3.485531 39 H 10.537983 4.316349 4.524812 4.583189 3.536932 40 H 13.947805 4.492463 6.144168 4.647941 6.436524 41 H 13.011050 5.802906 6.595921 6.117685 5.550424 42 H 11.855612 4.892666 3.584227 2.543385 6.828135 43 H 6.630503 5.142562 4.653878 5.377227 5.923065 44 H 11.074455 6.955243 4.764883 5.186566 7.110755 45 H 4.579416 6.841227 5.856647 7.034478 6.728123 46 H 4.595268 5.568568 4.592301 6.086587 3.763746 47 H 2.674669 8.952493 7.678839 9.101152 8.210633 48 H 2.674656 8.044179 6.784433 8.412340 6.042127 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162290 4.703717 2.407472 0.000000 40 H 4.931367 6.133365 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344434 4.653012 43 H 6.815863 5.598931 6.651012 8.332537 9.348817 44 H 7.244216 8.325856 3.662486 4.640545 7.107498 45 H 8.026949 6.782016 7.417712 9.289831 11.168921 46 H 5.484509 4.851555 4.468736 6.039662 9.508433 47 H 9.750026 8.557638 8.798353 10.735801 13.276502 48 H 7.809887 7.144152 6.524137 8.104378 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473567 7.597258 0.000000 44 H 5.767383 4.166331 9.282278 0.000000 45 H 11.639429 9.143796 2.246340 10.010985 0.000000 46 H 8.494620 8.087797 4.795980 7.560133 4.296988 47 H 13.190853 11.066359 4.697617 11.212183 2.451832 48 H 10.536111 10.232451 6.345081 9.104461 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975455154 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 757. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1878. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3474 3050. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000457 -0.000002892 -0.000001926 2 9 0.000000302 -0.000002228 -0.000000729 3 9 -0.000000145 0.000001157 -0.000000197 4 8 -0.000000190 0.000001352 0.000000568 5 7 -0.000000023 -0.000001023 0.000002703 6 7 0.000000114 -0.000000179 -0.000001276 7 7 -0.000000228 0.000000293 0.000003470 8 7 -0.000000149 -0.000001127 0.000004829 9 7 -0.000000291 0.000002465 -0.000000030 10 6 -0.000000030 0.000000038 0.000000068 11 6 0.000000137 -0.000000379 -0.000001555 12 6 0.000000087 -0.000001306 0.000001211 13 6 -0.000000052 0.000000315 0.000000015 14 6 0.000000031 0.000001005 -0.000002643 15 6 0.000000195 -0.000000980 -0.000001521 16 6 0.000000146 -0.000000803 -0.000000374 17 6 -0.000000222 0.000001767 0.000000329 18 6 0.000000217 -0.000001046 -0.000001353 19 6 0.000000109 -0.000000568 -0.000000433 20 6 -0.000000246 0.000002079 0.000000246 21 6 -0.000000015 -0.000001796 0.000003543 22 6 0.000000399 -0.000002547 -0.000001718 23 6 -0.000000103 0.000000893 -0.000000132 24 6 0.000000094 -0.000000312 -0.000001079 25 6 -0.000000293 0.000000147 0.000004765 26 6 0.000000183 -0.000001135 -0.000001168 27 6 -0.000000105 0.000001235 -0.000000681 28 6 0.000000107 -0.000000428 -0.000000872 29 6 -0.000000241 0.000001954 -0.000000447 30 6 -0.000000120 0.000001128 -0.000000538 31 6 -0.000000171 0.000001883 -0.000000267 32 1 0.000000267 -0.000001279 -0.000001983 33 1 0.000000094 -0.000001398 0.000001335 34 1 0.000000233 -0.000002376 0.000000811 35 1 -0.000000097 0.000001921 -0.000002254 36 1 -0.000000010 0.000001432 -0.000002688 37 1 0.000000141 0.000000675 -0.000003800 38 1 -0.000000267 0.000001395 0.000001686 39 1 -0.000000358 0.000002671 0.000000610 40 1 0.000000215 -0.000001483 -0.000000756 41 1 -0.000000412 0.000003198 0.000000504 42 1 0.000000160 -0.000002912 0.000003158 43 1 0.000000516 -0.000003464 -0.000001847 44 1 -0.000000447 0.000001019 0.000005631 45 1 0.000000363 -0.000002328 -0.000001477 46 1 -0.000000180 0.000001869 -0.000000616 47 1 0.000000192 -0.000001061 -0.000000988 48 1 -0.000000364 0.000003160 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005631 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000042 RMS 0.000000010 Search for a local minimum. Step number 234 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 234 DE= -3.05D-11 DEPred=-7.98D-12 R= 3.82D+00 Trust test= 3.82D+00 RLast= 4.49D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.45782304D-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: 0.75680 0.24320 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 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0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 -0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 -0.00000 0.00000 3.14071 D5 -2.81055 0.00000 -0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 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-0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 -0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 -0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 -0.00000 0.00000 3.13973 D112 -0.00106 -0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000011 0.000004 NO Predicted change in Energy=-1.476922D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701400 2.561196 2 9 0 -3.564266 -1.136281 1.728153 3 9 0 -6.998730 -1.092920 -1.443921 4 8 0 -0.864809 0.296737 -1.249741 5 7 0 -2.135876 2.031928 0.742664 6 7 0 1.551018 -1.019914 0.226962 7 7 0 -1.833843 2.740135 -0.365723 8 7 0 -3.515665 3.729799 0.759730 9 7 0 8.659653 0.910976 -1.678100 10 6 0 -1.554959 -0.206885 -0.135092 11 6 0 -0.884067 -1.560080 0.255051 12 6 0 -1.434247 0.798758 1.032645 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801546 -2.504402 -0.945368 15 6 0 0.479740 -1.381710 0.865182 16 6 0 -3.962326 -0.899063 0.459804 17 6 0 -3.507831 -0.232063 -1.769785 18 6 0 2.650979 -0.965561 1.052784 19 6 0 -5.296980 -1.122460 0.166623 20 6 0 -4.838924 -0.442362 -2.115215 21 6 0 -3.140122 2.632437 1.397412 22 6 0 2.402169 -1.304297 2.359825 23 6 0 -5.712416 -0.884551 -1.134632 24 6 0 3.947832 -0.566671 0.488036 25 6 0 -2.691157 3.746057 -0.312353 26 6 0 5.110772 -0.517947 1.271240 27 6 0 4.033795 -0.223751 -0.869030 28 6 0 6.322882 -0.138975 0.720176 29 6 0 5.241046 0.156739 -1.431915 30 6 0 6.395018 0.201329 -0.638391 31 6 0 7.643412 0.592552 -1.211575 32 1 0 -1.525326 -2.012130 1.017951 33 1 0 -0.377098 1.029834 1.187005 34 1 0 -1.850459 0.392206 1.954310 35 1 0 -0.146620 -2.086738 -1.711473 36 1 0 -1.792536 -2.664973 -1.377562 37 1 0 -0.401302 -3.472347 -0.632982 38 1 0 -1.066611 1.250595 -1.305564 39 1 0 -2.801699 0.105718 -2.519914 40 1 0 -5.984015 -1.469521 0.929103 41 1 0 -5.197463 -0.269614 -3.123643 42 1 0 -3.552801 2.246318 2.319156 43 1 0 3.084786 -1.344070 3.196599 44 1 0 -2.712557 4.514144 -1.073375 45 1 0 5.075978 -0.779122 2.323654 46 1 0 3.135632 -0.260098 -1.475000 47 1 0 7.215967 -0.105166 1.334861 48 1 0 5.296494 0.420197 -2.482817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596242 4.267137 6.292363 0.000000 5 N 5.057344 3.612345 6.180062 2.931924 0.000000 6 N 2.560017 5.332283 8.711795 3.122570 4.813822 7 N 5.913848 4.733422 6.521570 2.773213 1.349556 8 N 7.137541 4.961748 6.344008 4.780264 2.187893 9 N 9.346056 12.853716 15.787824 9.553855 11.120255 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655264 2.960590 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917915 4.080697 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254162 9.968282 4.388141 5.656421 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939234 3.806905 6.069622 4.199995 1.340827 22 C 1.710502 6.002132 10.143474 5.124981 5.859989 23 C 7.489817 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635049 11.128190 5.189110 6.620352 25 C 7.055350 5.363134 6.576574 4.013981 2.087973 26 C 4.698444 8.709041 12.423475 6.536561 7.700336 27 C 4.972832 8.081374 11.081631 4.940867 6.763911 28 C 6.072932 9.988310 13.529917 7.465475 8.732921 29 C 6.289788 9.444123 12.303410 6.110176 7.916066 30 C 6.761423 10.323618 13.480224 7.286148 8.833718 31 C 8.185746 11.715072 14.740662 8.513447 10.075978 32 H 2.767334 2.329974 6.071566 3.302965 4.099142 33 H 3.258805 3.891393 7.434639 2.590950 2.072422 34 H 3.393695 2.307500 6.344940 3.353590 2.058699 35 H 4.382835 4.941123 6.928973 2.531787 5.190697 36 H 4.786438 3.888624 5.438769 3.106243 5.164700 37 H 3.829618 4.586557 7.060124 3.847237 5.932807 38 H 5.193118 4.597706 6.379752 0.976568 2.439066 39 H 6.457740 4.491118 4.495504 2.324085 3.846819 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351481 5.192145 2.596894 4.754383 5.442310 42 H 5.844876 3.433859 6.098006 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169400 6.683897 44 H 7.989791 6.364061 7.067371 4.607797 3.129209 45 H 4.428955 8.668103 12.652733 7.015666 7.900150 46 H 4.904738 7.477735 10.168571 4.045285 6.161186 47 H 6.771442 10.836572 14.517399 8.493564 9.611183 48 H 7.113937 9.933175 12.431466 6.284694 8.260843 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965264 2.252688 0.000000 9 N 7.608567 10.732270 12.732916 0.000000 10 C 3.230974 2.969157 4.488046 10.390803 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587269 2.425707 3.605244 10.452155 1.545800 13 C 4.669460 3.409327 4.386217 11.829850 1.533406 14 C 3.018712 5.376504 7.009926 10.085434 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519582 4.296010 4.660025 12.929084 2.574573 17 C 5.495422 3.688847 4.700517 12.221400 2.546873 18 C 1.376535 5.988153 7.756275 6.861725 4.435827 19 C 6.849032 5.215012 5.202814 14.224116 3.864199 20 C 6.830133 4.713759 5.236722 13.573288 3.841973 21 C 6.059408 2.196954 1.323584 12.314905 3.594866 22 C 2.313965 6.459864 7.932414 7.769709 4.804976 23 C 7.391193 5.364038 5.450372 14.493986 4.329291 24 C 2.453224 6.715031 8.616105 5.392294 5.549635 25 C 6.403233 1.322767 1.352569 11.778957 4.116809 26 C 3.743573 7.843623 9.629144 4.830630 6.819568 27 C 2.828296 6.592960 8.676276 4.831228 5.636765 28 C 4.877499 8.717833 10.571944 3.509220 7.924423 29 C 4.213394 7.606889 9.708247 3.509466 6.928179 30 C 5.069972 8.615919 10.612563 2.590977 7.976346 31 C 6.464263 9.754278 11.758119 1.162663 9.295588 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973345 2.730970 4.162089 9.480813 2.159808 34 H 4.067906 3.300848 3.916562 11.132204 2.193589 35 H 2.788838 5.287388 7.161663 9.302572 2.828824 36 H 4.057101 5.499157 6.959189 11.051062 2.764484 37 H 3.250459 6.381108 7.969305 10.119619 3.498866 38 H 3.788909 1.921113 4.050896 9.739319 1.932030 39 H 5.268636 3.537999 4.939613 11.520403 2.709143 40 H 7.581020 6.051586 5.757982 15.063242 4.726869 41 H 7.571757 5.289485 5.822743 13.982240 4.712028 42 H 6.410500 3.226026 2.152651 12.919180 4.004111 43 H 3.358015 7.318728 8.674586 7.741257 5.824139 44 H 7.105966 2.102384 2.149524 11.944692 4.950608 45 H 4.108460 8.207530 9.828152 5.631447 7.095225 46 H 2.446426 5.909956 8.071744 5.650440 4.878507 47 H 5.844300 9.637779 11.410769 3.492092 8.893832 48 H 4.842047 7.791400 9.955990 3.492745 7.269626 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486562 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449978 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571908 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579227 7.045047 5.325979 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680413 8.326429 6.619280 4.728363 27 C 5.218688 5.878892 7.078301 5.346749 4.120638 28 C 7.360435 7.819848 9.434188 7.689393 5.975593 29 C 6.581058 7.144633 8.348156 6.620522 5.505770 30 C 7.542273 8.027869 9.448884 7.694528 6.305335 31 C 8.916429 9.353231 10.749404 8.998850 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145096 5.084899 3.426300 5.607370 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387163 5.615871 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979245 45 H 6.356977 6.821982 8.582140 6.943226 4.859594 46 H 4.565195 5.319140 6.248871 4.562760 3.713249 47 H 8.300200 8.702563 10.410478 8.673886 6.872183 48 H 7.043916 7.602937 8.608984 6.935641 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286223 6.826508 4.501792 4.967783 22 C 6.654404 7.289134 1.372955 8.007503 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797220 1.469654 9.267080 9.165121 25 C 4.877421 4.314685 7.252679 5.542760 5.040443 26 C 9.117280 9.143844 2.509713 10.483650 10.510482 27 C 8.133867 7.595232 2.481094 9.430993 8.962472 28 C 10.316542 10.141572 3.778457 11.674539 11.520303 29 C 9.454913 8.764027 3.760549 10.735067 10.120850 30 C 10.473370 9.976688 4.270776 11.794206 11.348868 31 C 11.819965 11.195616 5.699072 13.126098 12.557719 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628894 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988456 36 H 3.346990 3.002520 5.342229 4.128558 3.842475 37 H 4.527346 4.630582 4.294438 5.488990 5.574075 38 H 4.015311 2.893671 4.928857 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781614 7.099771 4.361677 5.342917 43 H 7.572970 8.328513 2.219775 8.915373 9.581943 44 H 5.763278 4.862503 7.957088 6.323617 5.493070 45 H 9.229261 9.525613 2.744174 10.600421 10.868406 46 H 7.384629 6.650059 2.668756 8.634092 8.002289 47 H 11.240562 11.164890 4.653918 12.608470 12.543409 48 H 9.804347 8.857201 4.628125 11.028192 10.178695 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829454 2.537077 9.800740 0.000000 25 C 2.089262 7.654318 5.589873 7.957161 0.000000 26 C 8.832785 3.023225 11.093422 1.402930 9.031035 27 C 8.047338 3.775617 9.772197 1.402359 7.829063 28 C 9.883715 4.406633 12.200188 2.424391 9.869776 29 C 9.185758 4.956929 11.006861 2.425270 8.778181 30 C 10.048566 5.215271 12.166156 2.801317 9.758585 31 C 11.280627 6.619936 13.437481 4.229631 10.842348 32 H 4.931892 4.210329 4.841154 5.685563 6.023752 33 H 3.201080 3.814184 6.125397 4.662875 3.870505 34 H 2.644239 4.596457 5.107484 6.057193 4.134350 35 H 6.395063 4.866622 5.723293 4.890091 6.515650 36 H 6.130174 5.780576 4.312120 6.390239 6.560754 37 H 6.992283 4.638619 5.929273 5.349262 7.579683 38 H 3.676277 5.656411 5.115816 5.627086 3.138940 39 H 4.673786 7.271880 3.372226 7.419976 4.258827 40 H 5.013292 8.508957 2.162165 9.982548 6.291770 41 H 5.752781 9.428330 2.144642 9.837119 5.505500 42 H 1.081205 6.933266 5.137600 8.217384 3.149046 43 H 7.602577 1.080620 9.816389 2.947119 8.460712 44 H 3.135031 8.473579 6.176473 8.521354 1.081467 45 H 8.944326 2.725137 11.329621 2.165027 9.367719 46 H 7.483488 4.041560 8.876584 2.146432 7.166065 47 H 10.712000 5.065680 13.185178 3.407463 10.756222 48 H 9.546029 5.899337 11.167635 3.408630 8.920472 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702582 5.025408 6.817168 6.259758 7.062581 34 H 7.053630 6.555539 8.283039 7.862023 8.645602 35 H 6.244826 4.653633 7.180610 5.842798 7.012830 36 H 7.699450 6.337531 8.754495 7.578673 8.706211 37 H 6.537392 5.502652 7.626077 6.756082 7.725664 38 H 6.922985 5.327138 7.787113 6.403048 7.564522 39 H 8.795966 7.039741 9.685868 8.116162 9.387699 40 H 11.140774 10.253864 12.380376 11.585383 12.589251 41 H 11.208764 9.502711 12.145385 10.583298 11.865239 42 H 9.154058 8.591985 10.284720 9.786144 10.577720 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592895 8.246373 10.320247 9.076086 10.086502 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382898 3.255848 0.000000 34 H 10.009823 2.600637 1.779359 0.000000 35 H 8.253066 3.058782 4.262313 4.741961 0.000000 36 H 9.983793 2.497216 4.715089 4.522287 1.776201 37 H 9.031920 2.474114 4.856189 4.871233 1.774238 38 H 8.735351 4.031689 2.595585 3.460929 3.485533 39 H 10.537984 4.316352 4.524812 4.583188 3.536931 40 H 13.947810 4.492463 6.144168 4.647941 6.436519 41 H 13.011050 5.802909 6.595921 6.117684 5.550421 42 H 11.855639 4.892664 3.584227 2.543385 6.828133 43 H 6.630503 5.142562 4.653873 5.377228 5.923067 44 H 11.074479 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841226 5.856649 7.034483 6.728123 46 H 4.595268 5.568567 4.592327 6.086606 3.763736 47 H 2.674670 8.952493 7.678849 9.101163 8.210631 48 H 2.674656 8.044179 6.784460 8.412361 6.042118 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162295 4.703719 2.407472 0.000000 40 H 4.931360 6.133360 6.047613 4.950174 0.000000 41 H 4.514430 6.282043 4.762393 2.499009 4.299208 42 H 6.394141 7.165905 4.506795 5.344428 4.653010 43 H 6.815865 5.598934 6.651005 8.332534 9.348820 44 H 7.244218 8.325857 3.662486 4.640543 7.107502 45 H 8.026950 6.782016 7.417707 9.289827 11.168924 46 H 5.484501 4.851539 4.468752 6.039666 9.508436 47 H 9.750024 8.557633 8.798354 10.735800 13.276506 48 H 7.809879 7.144135 6.524155 8.104382 11.935749 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473566 7.597259 0.000000 44 H 5.767382 4.166331 9.282270 0.000000 45 H 11.639426 9.143802 2.246340 10.010982 0.000000 46 H 8.494621 8.087822 4.795980 7.560159 4.296988 47 H 13.190851 11.066375 4.697616 11.212190 2.451832 48 H 10.536111 10.232482 6.345081 9.104495 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972722396 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3250 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2620 2170. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000471 -0.000002890 -0.000001988 2 9 0.000000305 -0.000002225 -0.000000691 3 9 -0.000000114 0.000001167 -0.000000184 4 8 -0.000000193 0.000001330 0.000000545 5 7 -0.000000120 -0.000000991 0.000002818 6 7 0.000000044 -0.000000168 -0.000001285 7 7 -0.000000210 0.000000259 0.000003434 8 7 -0.000000131 -0.000001169 0.000004906 9 7 -0.000000318 0.000002466 -0.000000015 10 6 0.000000021 0.000000000 0.000000122 11 6 0.000000134 -0.000000351 -0.000001562 12 6 0.000000091 -0.000001312 0.000001219 13 6 -0.000000029 0.000000332 -0.000000008 14 6 0.000000043 0.000001007 -0.000002643 15 6 0.000000196 -0.000000982 -0.000001513 16 6 0.000000081 -0.000000821 -0.000000373 17 6 -0.000000228 0.000001762 0.000000309 18 6 0.000000210 -0.000001048 -0.000001318 19 6 0.000000082 -0.000000553 -0.000000483 20 6 -0.000000287 0.000002060 0.000000268 21 6 0.000000039 -0.000001831 0.000003513 22 6 0.000000389 -0.000002580 -0.000001670 23 6 -0.000000086 0.000000896 -0.000000106 24 6 0.000000115 -0.000000315 -0.000001095 25 6 -0.000000313 0.000000193 0.000004712 26 6 0.000000220 -0.000001134 -0.000001177 27 6 -0.000000093 0.000001248 -0.000000729 28 6 0.000000098 -0.000000425 -0.000000916 29 6 -0.000000204 0.000001964 -0.000000401 30 6 -0.000000123 0.000001139 -0.000000535 31 6 -0.000000171 0.000001877 -0.000000269 32 1 0.000000270 -0.000001289 -0.000001980 33 1 0.000000084 -0.000001398 0.000001330 34 1 0.000000241 -0.000002364 0.000000789 35 1 -0.000000101 0.000001921 -0.000002249 36 1 -0.000000016 0.000001431 -0.000002692 37 1 0.000000141 0.000000675 -0.000003802 38 1 -0.000000262 0.000001412 0.000001670 39 1 -0.000000341 0.000002661 0.000000600 40 1 0.000000227 -0.000001471 -0.000000762 41 1 -0.000000407 0.000003196 0.000000502 42 1 0.000000179 -0.000002881 0.000003122 43 1 0.000000528 -0.000003466 -0.000001845 44 1 -0.000000452 0.000001029 0.000005616 45 1 0.000000368 -0.000002347 -0.000001459 46 1 -0.000000195 0.000001874 -0.000000606 47 1 0.000000184 -0.000001069 -0.000000996 48 1 -0.000000368 0.000003175 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000020 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 3.32D-11 DEPred=-1.48D-12 R=-2.25D+01 Trust test=-2.25D+01 RLast= 2.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.00892832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35651 0.64349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.995247D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701414 2.561193 2 9 0 -3.564265 -1.136273 1.728156 3 9 0 -6.998733 -1.092913 -1.443911 4 8 0 -0.864809 0.296730 -1.249747 5 7 0 -2.135869 2.031928 0.742657 6 7 0 1.551016 -1.019917 0.226962 7 7 0 -1.833838 2.740131 -0.365732 8 7 0 -3.515653 3.729802 0.759725 9 7 0 8.659647 0.910996 -1.678092 10 6 0 -1.554959 -0.206888 -0.135095 11 6 0 -0.884069 -1.560084 0.255049 12 6 0 -1.434241 0.798757 1.032639 13 6 0 -3.029955 -0.450575 -0.476175 14 6 0 -0.801549 -2.504407 -0.945369 15 6 0 0.479739 -1.381716 0.865180 16 6 0 -3.962326 -0.899059 0.459807 17 6 0 -3.507833 -0.232068 -1.769785 18 6 0 2.650978 -0.965566 1.052783 19 6 0 -5.296982 -1.122452 0.166629 20 6 0 -4.838927 -0.442364 -2.115212 21 6 0 -3.140110 2.632441 1.397408 22 6 0 2.402168 -1.304309 2.359823 23 6 0 -5.712419 -0.884548 -1.134626 24 6 0 3.947830 -0.566671 0.488038 25 6 0 -2.691149 3.746055 -0.312362 26 6 0 5.110770 -0.517951 1.271241 27 6 0 4.033791 -0.223743 -0.869026 28 6 0 6.322879 -0.138974 0.720179 29 6 0 5.241041 0.156753 -1.431910 30 6 0 6.395014 0.201339 -0.638386 31 6 0 7.643407 0.592567 -1.211568 32 1 0 -1.525328 -2.012132 1.017949 33 1 0 -0.377092 1.029830 1.186996 34 1 0 -1.850452 0.392208 1.954307 35 1 0 -0.146622 -2.086745 -1.711474 36 1 0 -1.792539 -2.664977 -1.377563 37 1 0 -0.401307 -3.472353 -0.632981 38 1 0 -1.066610 1.250588 -1.305572 39 1 0 -2.801702 0.105710 -2.519916 40 1 0 -5.984015 -1.469509 0.929112 41 1 0 -5.197468 -0.269618 -3.123640 42 1 0 -3.552786 2.246325 2.319155 43 1 0 3.084786 -1.344086 3.196597 44 1 0 -2.712551 4.514140 -1.073385 45 1 0 5.075977 -0.779133 2.323654 46 1 0 3.135627 -0.260087 -1.474996 47 1 0 7.215964 -0.105168 1.334864 48 1 0 5.296488 0.420217 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596247 4.267138 6.292363 0.000000 5 N 5.057350 3.612343 6.180062 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813815 7 N 5.913856 4.733419 6.521568 2.773213 1.349556 8 N 7.137547 4.961745 6.344009 4.780265 2.187893 9 N 9.346056 12.853710 15.787823 9.553851 11.120237 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655270 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016274 4.302253 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388143 5.656417 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939239 3.806903 6.069624 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124985 5.859990 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635045 11.128190 5.189109 6.620343 25 C 7.055358 5.363131 6.576572 4.013982 2.087973 26 C 4.698444 8.709037 12.423474 6.536562 7.700329 27 C 4.972832 8.081369 11.081631 4.940863 6.763895 28 C 6.072932 9.988305 13.529917 7.465475 8.732911 29 C 6.289788 9.444117 12.303410 6.110171 7.916048 30 C 6.761423 10.323612 13.480224 7.286144 8.833703 31 C 8.185746 11.715066 14.740661 8.513444 10.075961 32 H 2.767333 2.329975 6.071564 3.302964 4.099142 33 H 3.258814 3.891392 7.434639 2.590949 2.072422 34 H 3.393699 2.307499 6.344941 3.353590 2.058698 35 H 4.382832 4.941127 6.928977 2.531786 5.190697 36 H 4.786435 3.888630 5.438773 3.106240 5.164700 37 H 3.829612 4.586561 7.060126 3.847236 5.932807 38 H 5.193125 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844880 3.433858 6.098011 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169405 6.683900 44 H 7.989800 6.364057 7.067369 4.607798 3.129209 45 H 4.428956 8.668099 12.652733 7.015669 7.900148 46 H 4.904738 7.477730 10.168571 4.045279 6.161168 47 H 6.771442 10.836567 14.517399 8.493564 9.611174 48 H 7.113937 9.933169 12.431466 6.284687 8.260822 6 7 8 9 10 6 N 0.000000 7 N 5.093769 0.000000 8 N 6.965257 2.252688 0.000000 9 N 7.608567 10.732253 12.732893 0.000000 10 C 3.230972 2.969157 4.488047 10.390797 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559950 12 C 3.587262 2.425707 3.605244 10.452140 1.545800 13 C 4.669459 3.409325 4.386218 11.829847 1.533406 14 C 3.018715 5.376503 7.009927 10.085440 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519580 4.296007 4.660024 12.929080 2.574573 17 C 5.495422 3.688846 4.700521 12.221398 2.546873 18 C 1.376535 5.988151 7.756269 6.861725 4.435825 19 C 6.849031 5.215009 5.202814 14.224113 3.864199 20 C 6.830133 4.713758 5.236725 13.573288 3.841973 21 C 6.059400 2.196954 1.323584 12.314883 3.594866 22 C 2.313965 6.459869 7.932415 7.769709 4.804977 23 C 7.391193 5.364036 5.450373 14.493985 4.329291 24 C 2.453224 6.715025 8.616095 5.392294 5.549632 25 C 6.403227 1.322767 1.352569 11.778936 4.116809 26 C 3.743573 7.843620 9.629135 4.830630 6.819566 27 C 2.828296 6.592945 8.676259 4.831228 5.636760 28 C 4.877499 8.717826 10.571931 3.509220 7.924420 29 C 4.213394 7.606872 9.708226 3.509466 6.928172 30 C 5.069971 8.615905 10.612545 2.590977 7.976341 31 C 6.464263 9.754263 11.758098 1.162663 9.295582 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973336 2.730971 4.162088 9.480796 2.159807 34 H 4.067898 3.300848 3.916562 11.132189 2.193589 35 H 2.788841 5.287387 7.161663 9.302577 2.828824 36 H 4.057103 5.499155 6.959190 11.051067 2.764484 37 H 3.250463 6.381107 7.969306 10.119629 3.498866 38 H 3.788908 1.921113 4.050897 9.739310 1.932030 39 H 5.268636 3.538000 4.939617 11.520402 2.709143 40 H 7.581019 6.051583 5.757981 15.063238 4.726869 41 H 7.571758 5.289485 5.822748 13.982242 4.712028 42 H 6.410492 3.226026 2.152651 12.919156 4.004112 43 H 3.358015 7.318735 8.674589 7.741257 5.824141 44 H 7.105962 2.102384 2.149524 11.944672 4.950608 45 H 4.108460 8.207531 9.828148 5.631447 7.095225 46 H 2.446425 5.909938 8.071724 5.650440 4.878500 47 H 5.844300 9.637773 11.410758 3.492092 8.893830 48 H 4.842046 7.791378 9.955964 3.492745 7.269618 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570394 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449973 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609354 6.111030 5.431393 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579218 7.045046 5.325982 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680406 8.326428 6.619282 4.728364 27 C 5.218687 5.878879 7.078297 5.346754 4.120638 28 C 7.360435 7.819839 9.434186 7.689396 5.975593 29 C 6.581058 7.144618 8.348153 6.620528 5.505770 30 C 7.542273 8.027856 9.448881 7.694532 6.305335 31 C 8.916429 9.353217 10.749400 8.998855 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919247 6.387165 5.615869 43 H 4.944812 5.449412 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821979 8.582140 6.943227 4.859594 46 H 4.565195 5.319125 6.248867 4.562767 3.713249 47 H 8.300200 8.702556 10.410477 8.673888 6.872183 48 H 7.043916 7.602920 8.608979 6.935648 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286227 6.826502 4.501793 4.967787 22 C 6.654403 7.289135 1.372955 8.007502 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797220 1.469654 9.267078 9.165122 25 C 4.877419 4.314686 7.252676 5.542758 5.040444 26 C 9.117277 9.143844 2.509713 10.483648 10.510483 27 C 8.133864 7.595231 2.481094 9.430990 8.962472 28 C 10.316539 10.141572 3.778457 11.674537 11.520304 29 C 9.454909 8.764025 3.760549 10.735065 10.120850 30 C 10.473366 9.976687 4.270776 11.794204 11.348868 31 C 11.819961 11.195614 5.699072 13.126095 12.557719 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628888 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167560 5.117467 35 H 4.548039 3.839397 4.089587 5.566268 4.988459 36 H 3.346995 3.002519 5.342230 4.128563 3.842475 37 H 4.527349 4.630581 4.294441 5.488993 5.574075 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781619 7.099763 4.361679 5.342922 43 H 7.572969 8.328515 2.219775 8.915372 9.581943 44 H 5.763275 4.862503 7.957086 6.323614 5.493070 45 H 9.229260 9.525614 2.744174 10.600420 10.868407 46 H 7.384626 6.650057 2.668756 8.634090 8.002288 47 H 11.240559 11.164890 4.653919 12.608467 12.543409 48 H 9.804342 8.857198 4.628125 11.028189 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039561 8.844993 0.000000 24 C 7.829443 2.537078 9.800739 0.000000 25 C 2.089262 7.654321 5.589872 7.957153 0.000000 26 C 8.832775 3.023226 11.093422 1.402930 9.031029 27 C 8.047321 3.775617 9.772196 1.402359 7.829048 28 C 9.883701 4.406633 12.200187 2.424391 9.869767 29 C 9.185737 4.956929 11.006860 2.425270 8.778161 30 C 10.048548 5.215271 12.166155 2.801317 9.758569 31 C 11.280607 6.619937 13.437480 4.229631 10.842329 32 H 4.931893 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814187 6.125397 4.662865 3.870505 34 H 2.644239 4.596454 5.107484 6.057183 4.134350 35 H 6.395064 4.866621 5.723297 4.890093 6.515650 36 H 6.130176 5.780575 4.312123 6.390242 6.560754 37 H 6.992284 4.638617 5.929274 5.349267 7.579683 38 H 3.676278 5.656417 5.115815 5.627084 3.138940 39 H 4.673791 7.271882 3.372226 7.419977 4.258830 40 H 5.013292 8.508954 2.162165 9.982545 6.291767 41 H 5.752786 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933264 5.137604 8.217371 3.149046 43 H 7.602577 1.080620 9.816388 2.947119 8.460718 44 H 3.135031 8.473584 6.176471 8.521347 1.081467 45 H 8.944320 2.725137 11.329620 2.165027 9.367719 46 H 7.483469 4.041560 8.876583 2.146432 7.166046 47 H 10.711988 5.065680 13.185177 3.407462 10.756215 48 H 9.546006 5.899337 11.167634 3.408630 8.920448 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074141 7.515958 8.388964 33 H 5.702574 5.025391 6.817157 6.259740 7.062566 34 H 7.053622 6.555526 8.283029 7.862008 8.645588 35 H 6.244828 4.653638 7.180612 5.842803 7.012835 36 H 7.699452 6.337536 8.754497 7.578678 8.706215 37 H 6.537396 5.502661 7.626082 6.756092 7.725673 38 H 6.922985 5.327130 7.787111 6.403039 7.564516 39 H 8.795967 7.039740 9.685869 8.116161 9.387699 40 H 11.140771 10.253862 12.380373 11.585380 12.589248 41 H 11.208765 9.502712 12.145386 10.583299 11.865240 42 H 9.154046 8.591967 10.284704 9.786123 10.577701 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592892 8.246358 10.320239 9.076067 10.086487 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382882 3.255850 0.000000 34 H 10.009808 2.600638 1.779359 0.000000 35 H 8.253070 3.058782 4.262310 4.741961 0.000000 36 H 9.983798 2.497216 4.715088 4.522288 1.776201 37 H 9.031930 2.474114 4.856188 4.871233 1.774238 38 H 8.735343 4.031689 2.595585 3.460929 3.485531 39 H 10.537984 4.316349 4.524812 4.583189 3.536932 40 H 13.947806 4.492463 6.144168 4.647941 6.436523 41 H 13.011051 5.802907 6.595921 6.117685 5.550424 42 H 11.855617 4.892666 3.584227 2.543385 6.828135 43 H 6.630503 5.142562 4.653877 5.377227 5.923065 44 H 11.074461 6.955243 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856646 7.034478 6.728123 46 H 4.595268 5.568568 4.592307 6.086591 3.763743 47 H 2.674670 8.952493 7.678840 9.101153 8.210633 48 H 2.674656 8.044179 6.784439 8.412344 6.042125 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931366 6.133364 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394145 7.165906 4.506796 5.344433 4.653012 43 H 6.815863 5.598931 6.651011 8.332536 9.348817 44 H 7.244216 8.325856 3.662486 4.640545 7.107498 45 H 8.026950 6.782018 7.417710 9.289830 11.168921 46 H 5.484506 4.851551 4.468741 6.039664 9.508434 47 H 9.750026 8.557638 8.798353 10.735801 13.276503 48 H 7.809885 7.144147 6.524142 8.104380 11.935746 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473567 7.597257 0.000000 44 H 5.767383 4.166331 9.282277 0.000000 45 H 11.639428 9.143794 2.246340 10.010983 0.000000 46 H 8.494621 8.087803 4.795980 7.560141 4.296988 47 H 13.190853 11.066360 4.697617 11.212184 2.451832 48 H 10.536112 10.232458 6.345081 9.104471 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974785849 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3388 483. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000511 -0.000002838 -0.000002050 2 9 0.000000323 -0.000002236 -0.000000693 3 9 -0.000000053 0.000001169 -0.000000181 4 8 -0.000000187 0.000001341 0.000000557 5 7 -0.000000222 -0.000000994 0.000002917 6 7 -0.000000053 -0.000000204 -0.000001381 7 7 -0.000000120 0.000000248 0.000003433 8 7 -0.000000147 -0.000001247 0.000004926 9 7 -0.000000386 0.000002429 0.000000012 10 6 0.000000075 0.000000047 0.000000076 11 6 0.000000207 -0.000000398 -0.000001525 12 6 0.000000099 -0.000001281 0.000001193 13 6 0.000000036 0.000000329 0.000000078 14 6 0.000000040 0.000001002 -0.000002630 15 6 0.000000135 -0.000001002 -0.000001445 16 6 -0.000000025 -0.000000854 -0.000000333 17 6 -0.000000303 0.000001789 0.000000190 18 6 0.000000287 -0.000001058 -0.000001228 19 6 0.000000094 -0.000000550 -0.000000540 20 6 -0.000000337 0.000002048 0.000000302 21 6 0.000000067 -0.000001854 0.000003470 22 6 0.000000320 -0.000002583 -0.000001609 23 6 -0.000000085 0.000000884 -0.000000089 24 6 0.000000122 -0.000000291 -0.000001143 25 6 -0.000000349 0.000000297 0.000004688 26 6 0.000000264 -0.000001124 -0.000001119 27 6 -0.000000082 0.000001260 -0.000000767 28 6 0.000000102 -0.000000438 -0.000000845 29 6 -0.000000272 0.000001944 -0.000000451 30 6 -0.000000246 0.000001087 -0.000000499 31 6 0.000000068 0.000001961 -0.000000372 32 1 0.000000264 -0.000001274 -0.000001994 33 1 0.000000085 -0.000001405 0.000001329 34 1 0.000000232 -0.000002375 0.000000802 35 1 -0.000000098 0.000001923 -0.000002261 36 1 -0.000000023 0.000001429 -0.000002696 37 1 0.000000136 0.000000686 -0.000003807 38 1 -0.000000275 0.000001399 0.000001683 39 1 -0.000000327 0.000002688 0.000000606 40 1 0.000000243 -0.000001479 -0.000000770 41 1 -0.000000393 0.000003205 0.000000513 42 1 0.000000186 -0.000002882 0.000003079 43 1 0.000000533 -0.000003454 -0.000001851 44 1 -0.000000440 0.000001027 0.000005621 45 1 0.000000352 -0.000002327 -0.000001463 46 1 -0.000000198 0.000001863 -0.000000613 47 1 0.000000196 -0.000001056 -0.000000991 48 1 -0.000000356 0.000003153 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005621 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000040 Search for a local minimum. Step number 236 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 236 DE= 4.55D-13 DEPred=-3.00D-12 R=-1.52D-01 Trust test=-1.52D-01 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-2.40756820D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44968 0.55032 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 0.00000 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0.00010 D96 -3.14006 0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 -0.00000 -0.00000 -0.00000 -3.14112 D102 0.00200 -0.00000 -0.00000 -0.00000 -0.00000 0.00200 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13984 D105 3.14139 0.00000 0.00000 0.00000 0.00000 3.14139 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13973 -0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 -0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 -0.00000 -0.00000 -0.00000 -0.00042 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 0.000007 0.000004 NO Predicted change in Energy=-3.575377D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701401 2.561196 2 9 0 -3.564267 -1.136278 1.728153 3 9 0 -6.998730 -1.092918 -1.443921 4 8 0 -0.864809 0.296736 -1.249742 5 7 0 -2.135876 2.031928 0.742663 6 7 0 1.551018 -1.019915 0.226963 7 7 0 -1.833844 2.740135 -0.365724 8 7 0 -3.515665 3.729799 0.759729 9 7 0 8.659652 0.910978 -1.678100 10 6 0 -1.554959 -0.206885 -0.135092 11 6 0 -0.884067 -1.560080 0.255051 12 6 0 -1.434246 0.798758 1.032644 13 6 0 -3.029954 -0.450574 -0.476175 14 6 0 -0.801547 -2.504403 -0.945368 15 6 0 0.479740 -1.381710 0.865182 16 6 0 -3.962326 -0.899062 0.459804 17 6 0 -3.507831 -0.232065 -1.769785 18 6 0 2.650979 -0.965562 1.052784 19 6 0 -5.296981 -1.122458 0.166623 20 6 0 -4.838923 -0.442363 -2.115215 21 6 0 -3.140121 2.632437 1.397411 22 6 0 2.402169 -1.304299 2.359826 23 6 0 -5.712416 -0.884551 -1.134632 24 6 0 3.947832 -0.566671 0.488036 25 6 0 -2.691157 3.746056 -0.312355 26 6 0 5.110772 -0.517950 1.271240 27 6 0 4.033794 -0.223748 -0.869029 28 6 0 6.322882 -0.138977 0.720176 29 6 0 5.241044 0.156743 -1.431914 30 6 0 6.395018 0.201330 -0.638391 31 6 0 7.643411 0.592554 -1.211575 32 1 0 -1.525326 -2.012130 1.017951 33 1 0 -0.377097 1.029834 1.187003 34 1 0 -1.850457 0.392207 1.954310 35 1 0 -0.146620 -2.086739 -1.711472 36 1 0 -1.792536 -2.664974 -1.377562 37 1 0 -0.401302 -3.472348 -0.632980 38 1 0 -1.066611 1.250594 -1.305565 39 1 0 -2.801699 0.105716 -2.519914 40 1 0 -5.984015 -1.469517 0.929104 41 1 0 -5.197463 -0.269616 -3.123644 42 1 0 -3.552799 2.246318 2.319156 43 1 0 3.084787 -1.344072 3.196599 44 1 0 -2.712559 4.514143 -1.073377 45 1 0 5.075979 -0.779127 2.323653 46 1 0 3.135630 -0.260093 -1.474999 47 1 0 7.215967 -0.105169 1.334860 48 1 0 5.296492 0.420203 -2.482815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430764 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596243 4.267138 6.292363 0.000000 5 N 5.057345 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332284 8.711794 3.122570 4.813821 7 N 5.913849 4.733420 6.521568 2.773213 1.349556 8 N 7.137542 4.961745 6.344006 4.780265 2.187893 9 N 9.346056 12.853715 15.787823 9.553854 11.120253 10 C 3.849584 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087573 6.363477 2.390092 3.835012 12 C 3.655265 2.960589 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906503 14 C 3.917915 4.080699 6.375415 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016272 4.302254 16 C 5.222219 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649701 18 C 2.535367 6.254163 9.968281 4.388141 5.656421 19 C 6.530143 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647155 21 C 5.939235 3.806903 6.069621 4.199996 1.340826 22 C 1.710502 6.002133 10.143474 5.124981 5.859990 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635049 11.128190 5.189109 6.620351 25 C 7.055352 5.363132 6.576572 4.013982 2.087973 26 C 4.698444 8.709042 12.423475 6.536561 7.700336 27 C 4.972832 8.081373 11.081630 4.940865 6.763908 28 C 6.072932 9.988310 13.529917 7.465475 8.732922 29 C 6.289788 9.444122 12.303409 6.110174 7.916063 30 C 6.761423 10.323617 13.480223 7.286147 8.833716 31 C 8.185746 11.715072 14.740661 8.513446 10.075976 32 H 2.767334 2.329975 6.071565 3.302965 4.099141 33 H 3.258807 3.891393 7.434639 2.590949 2.072422 34 H 3.393695 2.307500 6.344941 3.353590 2.058698 35 H 4.382835 4.941124 6.928973 2.531787 5.190697 36 H 4.786437 3.888625 5.438769 3.106243 5.164700 37 H 3.829617 4.586559 7.060124 3.847236 5.932807 38 H 5.193120 4.597705 6.379751 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846820 40 H 6.933466 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442311 42 H 5.844877 3.433857 6.098007 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169401 6.683899 44 H 7.989793 6.364058 7.067369 4.607798 3.129209 45 H 4.428956 8.668104 12.652734 7.015668 7.900153 46 H 4.904738 7.477734 10.168570 4.045282 6.161182 47 H 6.771442 10.836573 14.517399 8.493564 9.611184 48 H 7.113937 9.933174 12.431465 6.284691 8.260839 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965263 2.252688 0.000000 9 N 7.608567 10.732268 12.732914 0.000000 10 C 3.230974 2.969157 4.488046 10.390802 0.000000 11 C 2.494435 4.447390 5.929825 10.046182 1.559950 12 C 3.587268 2.425707 3.605244 10.452153 1.545800 13 C 4.669460 3.409326 4.386216 11.829849 1.533406 14 C 3.018712 5.376504 7.009926 10.085435 2.550052 15 C 1.298405 4.884404 6.488598 8.867675 2.553578 16 C 5.519582 4.296008 4.660022 12.929084 2.574573 17 C 5.495422 3.688847 4.700518 12.221398 2.546873 18 C 1.376535 5.988154 7.756275 6.861725 4.435826 19 C 6.849032 5.215010 5.202812 14.224115 3.864199 20 C 6.830133 4.713758 5.236722 13.573287 3.841973 21 C 6.059406 2.196954 1.323584 12.314903 3.594866 22 C 2.313965 6.459866 7.932415 7.769709 4.804976 23 C 7.391193 5.364036 5.450371 14.493985 4.329291 24 C 2.453224 6.715031 8.616105 5.392294 5.549635 25 C 6.403233 1.322767 1.352569 11.778955 4.116809 26 C 3.743573 7.843625 9.629145 4.830630 6.819568 27 C 2.828296 6.592957 8.676273 4.831228 5.636764 28 C 4.877499 8.717834 10.571944 3.509220 7.924423 29 C 4.213394 7.606886 9.708243 3.509466 6.928177 30 C 5.069972 8.615917 10.612562 2.590977 7.976345 31 C 6.464264 9.754277 11.758118 1.162663 9.295587 32 H 3.327769 4.959209 6.082587 10.933756 2.142264 33 H 2.973344 2.730970 4.162089 9.480811 2.159808 34 H 4.067904 3.300848 3.916562 11.132202 2.193589 35 H 2.788839 5.287388 7.161663 9.302572 2.828823 36 H 4.057101 5.499156 6.959188 11.051063 2.764484 37 H 3.250459 6.381108 7.969304 10.119620 3.498866 38 H 3.788909 1.921114 4.050897 9.739317 1.932030 39 H 5.268635 3.538000 4.939614 11.520401 2.709143 40 H 7.581020 6.051584 5.757979 15.063241 4.726869 41 H 7.571757 5.289485 5.822744 13.982239 4.712028 42 H 6.410499 3.226026 2.152651 12.919177 4.004111 43 H 3.358015 7.318731 8.674587 7.741257 5.824139 44 H 7.105966 2.102384 2.149524 11.944691 4.950608 45 H 4.108460 8.207533 9.828155 5.631447 7.095226 46 H 2.446426 5.909951 8.071739 5.650440 4.878504 47 H 5.844301 9.637781 11.410771 3.492092 8.893832 48 H 4.842047 7.791396 9.955985 3.492745 7.269623 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635376 1.396259 3.628658 4.915838 18 C 3.672381 4.449977 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824577 20 C 4.744295 4.800128 2.441084 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431394 22 C 3.910863 4.571908 6.187060 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174590 6.526042 24 C 4.938461 5.579226 7.045047 5.325979 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680413 8.326430 6.619279 4.728364 27 C 5.218687 5.878889 7.078299 5.346750 4.120638 28 C 7.360435 7.819848 9.434188 7.689393 5.975594 29 C 6.581058 7.144630 8.348155 6.620523 5.505770 30 C 7.542273 8.027867 9.448883 7.694528 6.305335 31 C 8.916429 9.353229 10.749403 8.998851 7.715492 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230684 3.124548 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745981 39 H 3.761996 3.869225 2.130359 3.645891 4.943597 40 H 5.145096 5.084898 3.426300 5.607371 6.464668 41 H 5.629054 5.707710 3.426358 5.391033 7.026957 42 H 5.086386 2.870332 3.919244 6.387163 5.615871 43 H 4.944812 5.449411 7.188718 5.797055 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821984 8.582141 6.943226 4.859594 46 H 4.565195 5.319136 6.248869 4.562762 3.713249 47 H 8.300200 8.702564 10.410479 8.673885 6.872184 48 H 7.043916 7.602933 8.608982 6.935643 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745212 4.286224 6.826508 4.501791 4.967783 22 C 6.654405 7.289134 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917190 7.797219 1.469654 9.267080 9.165121 25 C 4.877419 4.314685 7.252680 5.542758 5.040443 26 C 9.117280 9.143844 2.509714 10.483651 10.510482 27 C 8.133866 7.595231 2.481094 9.430992 8.962471 28 C 10.316542 10.141572 3.778458 11.674539 11.520303 29 C 9.454912 8.764025 3.760549 10.735066 10.120849 30 C 10.473370 9.976687 4.270777 11.794206 11.348867 31 C 11.819965 11.195615 5.699072 13.126097 12.557718 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135617 4.487369 3.628893 5.466149 5.742813 34 H 2.891524 4.123771 4.787402 4.167560 5.117467 35 H 4.548036 3.839395 4.089586 5.566264 4.988455 36 H 3.346991 3.002519 5.342229 4.128559 3.842474 37 H 4.527347 4.630581 4.294438 5.488991 5.574075 38 H 4.015310 2.893671 4.928857 5.068998 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781615 7.099770 4.361676 5.342918 43 H 7.572971 8.328514 2.219775 8.915374 9.581943 44 H 5.763276 4.862502 7.957089 6.323615 5.493069 45 H 9.229262 9.525613 2.744174 10.600422 10.868406 46 H 7.384628 6.650057 2.668756 8.634090 8.002287 47 H 11.240562 11.164890 4.653919 12.608470 12.543409 48 H 9.804345 8.857198 4.628125 11.028191 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865939 0.000000 23 C 5.039558 8.844994 0.000000 24 C 7.829453 2.537078 9.800739 0.000000 25 C 2.089262 7.654319 5.589871 7.957161 0.000000 26 C 8.832786 3.023226 11.093422 1.402930 9.031037 27 C 8.047335 3.775618 9.772196 1.402359 7.829061 28 C 9.883715 4.406633 12.200188 2.424391 9.869777 29 C 9.185754 4.956929 11.006860 2.425270 8.778178 30 C 10.048564 5.215271 12.166155 2.801317 9.758584 31 C 11.280625 6.619937 13.437480 4.229632 10.842346 32 H 4.931892 4.210329 4.841154 5.685563 6.023751 33 H 3.201080 3.814186 6.125397 4.662874 3.870505 34 H 2.644239 4.596456 5.107484 6.057191 4.134350 35 H 6.395063 4.866622 5.723293 4.890091 6.515650 36 H 6.130173 5.780576 4.312120 6.390239 6.560754 37 H 6.992283 4.638618 5.929273 5.349263 7.579683 38 H 3.676278 5.656413 5.115815 5.627086 3.138941 39 H 4.673788 7.271880 3.372226 7.419976 4.258828 40 H 5.013290 8.508957 2.162165 9.982548 6.291767 41 H 5.752782 9.428330 2.144642 9.837118 5.505500 42 H 1.081205 6.933266 5.137600 8.217382 3.149046 43 H 7.602577 1.080620 9.816389 2.947120 8.460715 44 H 3.135031 8.473581 6.176470 8.521355 1.081467 45 H 8.944328 2.725137 11.329621 2.165027 9.367723 46 H 7.483483 4.041560 8.876582 2.146432 7.166061 47 H 10.712001 5.065680 13.185178 3.407463 10.756225 48 H 9.546024 5.899337 11.167633 3.408631 8.920467 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702582 5.025405 6.817167 6.259755 7.062579 34 H 7.053629 6.555536 8.283038 7.862020 8.645599 35 H 6.244826 4.653634 7.180610 5.842798 7.012831 36 H 7.699450 6.337532 8.754495 7.578673 8.706211 37 H 6.537392 5.502654 7.626077 6.756084 7.725665 38 H 6.922986 5.327136 7.787114 6.403045 7.564521 39 H 8.795965 7.039739 9.685868 8.116161 9.387698 40 H 11.140774 10.253863 12.380376 11.585382 12.589250 41 H 11.208764 9.502710 12.145384 10.583296 11.865238 42 H 9.154058 8.591981 10.284719 9.786140 10.577718 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592898 8.246371 10.320249 9.076083 10.086502 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382896 3.255849 0.000000 34 H 10.009820 2.600637 1.779359 0.000000 35 H 8.253066 3.058782 4.262312 4.741961 0.000000 36 H 9.983794 2.497216 4.715089 4.522287 1.776201 37 H 9.031922 2.474114 4.856189 4.871232 1.774238 38 H 8.735350 4.031689 2.595585 3.460929 3.485532 39 H 10.537983 4.316351 4.524812 4.583189 3.536930 40 H 13.947809 4.492464 6.144168 4.647942 6.436519 41 H 13.011048 5.802909 6.595921 6.117685 5.550421 42 H 11.855636 4.892664 3.584227 2.543385 6.828133 43 H 6.630503 5.142563 4.653875 5.377228 5.923066 44 H 11.074478 6.955243 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856651 7.034484 6.728123 46 H 4.595268 5.568567 4.592322 6.086602 3.763738 47 H 2.674670 8.952494 7.678849 9.101162 8.210631 48 H 2.674656 8.044179 6.784455 8.412357 6.042119 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162293 4.703718 2.407472 0.000000 40 H 4.931361 6.133361 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762393 2.499009 4.299208 42 H 6.394141 7.165904 4.506795 5.344430 4.653008 43 H 6.815864 5.598933 6.651006 8.332534 9.348820 44 H 7.244217 8.325857 3.662486 4.640544 7.107499 45 H 8.026949 6.782015 7.417709 9.289828 11.168925 46 H 5.484502 4.851542 4.468748 6.039664 9.508435 47 H 9.750024 8.557633 8.798355 10.735800 13.276506 48 H 7.809880 7.144138 6.524151 8.104380 11.935748 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473566 7.597260 0.000000 44 H 5.767381 4.166331 9.282273 0.000000 45 H 11.639427 9.143804 2.246340 10.010986 0.000000 46 H 8.494619 8.087817 4.795980 7.560155 4.296988 47 H 13.190851 11.066375 4.697617 11.212193 2.451832 48 H 10.536109 10.232476 6.345081 9.104491 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973148979 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2420. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 485 433. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000417 -0.000002923 -0.000001862 2 9 0.000000291 -0.000002227 -0.000000724 3 9 -0.000000189 0.000001153 -0.000000201 4 8 -0.000000189 0.000001356 0.000000582 5 7 0.000000108 -0.000001047 0.000002589 6 7 0.000000213 -0.000000161 -0.000001204 7 7 -0.000000313 0.000000307 0.000003519 8 7 -0.000000147 -0.000001019 0.000004747 9 7 -0.000000239 0.000002491 -0.000000050 10 6 -0.000000074 0.000000017 0.000000068 11 6 0.000000086 -0.000000346 -0.000001576 12 6 0.000000082 -0.000001296 0.000001209 13 6 -0.000000104 0.000000312 -0.000000046 14 6 0.000000026 0.000000997 -0.000002645 15 6 0.000000263 -0.000000970 -0.000001560 16 6 0.000000231 -0.000000777 -0.000000411 17 6 -0.000000173 0.000001755 0.000000413 18 6 0.000000173 -0.000001032 -0.000001424 19 6 0.000000101 -0.000000575 -0.000000390 20 6 -0.000000206 0.000002090 0.000000229 21 6 -0.000000024 -0.000001797 0.000003555 22 6 0.000000440 -0.000002531 -0.000001803 23 6 -0.000000106 0.000000899 -0.000000161 24 6 0.000000079 -0.000000334 -0.000001031 25 6 -0.000000277 0.000000068 0.000004814 26 6 0.000000136 -0.000001133 -0.000001230 27 6 -0.000000126 0.000001218 -0.000000630 28 6 0.000000097 -0.000000419 -0.000000932 29 6 -0.000000181 0.000001965 -0.000000415 30 6 -0.000000035 0.000001150 -0.000000541 31 6 -0.000000347 0.000001823 -0.000000194 32 1 0.000000271 -0.000001289 -0.000001976 33 1 0.000000093 -0.000001396 0.000001340 34 1 0.000000232 -0.000002383 0.000000823 35 1 -0.000000093 0.000001925 -0.000002254 36 1 -0.000000005 0.000001433 -0.000002685 37 1 0.000000147 0.000000667 -0.000003799 38 1 -0.000000259 0.000001394 0.000001681 39 1 -0.000000376 0.000002659 0.000000618 40 1 0.000000201 -0.000001485 -0.000000746 41 1 -0.000000420 0.000003196 0.000000502 42 1 0.000000131 -0.000002930 0.000003224 43 1 0.000000510 -0.000003466 -0.000001841 44 1 -0.000000452 0.000001016 0.000005638 45 1 0.000000374 -0.000002332 -0.000001474 46 1 -0.000000177 0.000001872 -0.000000613 47 1 0.000000181 -0.000001064 -0.000000992 48 1 -0.000000369 0.000003167 -0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001525 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 0.000000025 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= 1.18D-11 DEPred=-3.58D-12 R=-3.31D+00 Trust test=-3.31D+00 RLast= 1.57D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.99010736D-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= 4.96231670D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 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2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09885 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13836 D30 -0.92398 -0.00000 0.00000 0.00000 0.00000 -0.92398 D31 1.24452 -0.00000 0.00000 0.00000 0.00000 1.24452 D32 -2.99043 -0.00000 0.00000 0.00000 0.00000 -2.99043 D33 -2.99451 0.00000 0.00000 0.00000 0.00000 -2.99451 D34 -0.82601 0.00000 0.00000 0.00000 0.00000 -0.82601 D35 1.22223 0.00000 0.00000 0.00000 0.00000 1.22223 D36 1.17263 0.00000 0.00000 0.00000 0.00000 1.17263 D37 -2.94206 0.00000 0.00000 0.00000 0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 0.00000 0.00000 -0.89382 D39 1.16669 -0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 -0.00000 -0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 -0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 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0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11889 -0.00000 0.00000 0.00000 0.00000 -3.11888 D90 0.02295 -0.00000 0.00000 0.00000 0.00000 0.02296 D91 0.02156 -0.00000 0.00000 0.00000 0.00000 0.02156 D92 -3.11979 0.00000 0.00000 0.00000 0.00000 -3.11979 D93 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 0.00000 0.00000 0.00000 0.00000 0.00200 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 -0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.668812D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701414 2.561193 2 9 0 -3.564265 -1.136273 1.728157 3 9 0 -6.998734 -1.092913 -1.443910 4 8 0 -0.864809 0.296729 -1.249747 5 7 0 -2.135868 2.031928 0.742656 6 7 0 1.551016 -1.019917 0.226963 7 7 0 -1.833837 2.740131 -0.365734 8 7 0 -3.515651 3.729803 0.759723 9 7 0 8.659646 0.910999 -1.678091 10 6 0 -1.554959 -0.206889 -0.135095 11 6 0 -0.884069 -1.560084 0.255049 12 6 0 -1.434241 0.798757 1.032638 13 6 0 -3.029955 -0.450576 -0.476175 14 6 0 -0.801549 -2.504408 -0.945368 15 6 0 0.479739 -1.381716 0.865180 16 6 0 -3.962326 -0.899058 0.459808 17 6 0 -3.507833 -0.232068 -1.769784 18 6 0 2.650977 -0.965567 1.052784 19 6 0 -5.296982 -1.122452 0.166630 20 6 0 -4.838927 -0.442365 -2.115211 21 6 0 -3.140109 2.632442 1.397407 22 6 0 2.402168 -1.304310 2.359824 23 6 0 -5.712419 -0.884548 -1.134625 24 6 0 3.947830 -0.566671 0.488038 25 6 0 -2.691147 3.746055 -0.312364 26 6 0 5.110771 -0.517955 1.271241 27 6 0 4.033790 -0.223738 -0.869025 28 6 0 6.322879 -0.138978 0.720178 29 6 0 5.241040 0.156757 -1.431909 30 6 0 6.395014 0.201340 -0.638386 31 6 0 7.643406 0.592569 -1.211568 32 1 0 -1.525328 -2.012132 1.017950 33 1 0 -0.377091 1.029830 1.186995 34 1 0 -1.850451 0.392208 1.954306 35 1 0 -0.146622 -2.086746 -1.711473 36 1 0 -1.792539 -2.664978 -1.377563 37 1 0 -0.401307 -3.472354 -0.632980 38 1 0 -1.066610 1.250587 -1.305573 39 1 0 -2.801702 0.105708 -2.519916 40 1 0 -5.984015 -1.469508 0.929113 41 1 0 -5.197468 -0.269619 -3.123639 42 1 0 -3.552785 2.246327 2.319154 43 1 0 3.084786 -1.344086 3.196597 44 1 0 -2.712549 4.514140 -1.073388 45 1 0 5.075978 -0.779141 2.323652 46 1 0 3.135625 -0.260080 -1.474994 47 1 0 7.215965 -0.105174 1.334862 48 1 0 5.296486 0.420226 -2.482807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430762 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596247 4.267138 6.292363 0.000000 5 N 5.057351 3.612344 6.180063 2.931924 0.000000 6 N 2.560017 5.332281 8.711795 3.122570 4.813814 7 N 5.913856 4.733419 6.521568 2.773212 1.349556 8 N 7.137547 4.961746 6.344010 4.780265 2.187893 9 N 9.346056 12.853709 15.787823 9.553850 11.120234 10 C 3.849586 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655270 2.960589 6.377718 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917912 4.080702 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016274 4.302253 16 C 5.222217 1.350345 3.589080 3.734581 3.465059 17 C 6.249068 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254159 9.968281 4.388143 5.656416 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647156 21 C 5.939240 3.806904 6.069625 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124985 5.859990 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635044 11.128190 5.189109 6.620342 25 C 7.055359 5.363132 6.576573 4.013982 2.087973 26 C 4.698444 8.709037 12.423475 6.536562 7.700330 27 C 4.972832 8.081368 11.081631 4.940861 6.763891 28 C 6.072932 9.988305 13.529917 7.465475 8.732911 29 C 6.289788 9.444116 12.303409 6.110169 7.916044 30 C 6.761423 10.323611 13.480224 7.286144 8.833701 31 C 8.185746 11.715065 14.740661 8.513443 10.075959 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258815 3.891392 7.434639 2.590950 2.072422 34 H 3.393699 2.307499 6.344941 3.353590 2.058699 35 H 4.382832 4.941127 6.928978 2.531785 5.190696 36 H 4.786435 3.888630 5.438773 3.106240 5.164701 37 H 3.829612 4.586561 7.060127 3.847235 5.932807 38 H 5.193125 4.597705 6.379751 0.976568 2.439067 39 H 6.457741 4.491118 4.495504 2.324085 3.846821 40 H 6.933464 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754383 5.442312 42 H 5.844881 3.433859 6.098012 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169405 6.683900 44 H 7.989800 6.364058 7.067370 4.607798 3.129209 45 H 4.428956 8.668100 12.652733 7.015671 7.900151 46 H 4.904738 7.477728 10.168570 4.045275 6.161162 47 H 6.771442 10.836568 14.517399 8.493565 9.611175 48 H 7.113937 9.933167 12.431466 6.284684 8.260816 6 7 8 9 10 6 N 0.000000 7 N 5.093769 0.000000 8 N 6.965256 2.252688 0.000000 9 N 7.608566 10.732250 12.732889 0.000000 10 C 3.230972 2.969157 4.488047 10.390796 0.000000 11 C 2.494435 4.447390 5.929826 10.046182 1.559950 12 C 3.587262 2.425707 3.605244 10.452139 1.545800 13 C 4.669459 3.409326 4.386219 11.829846 1.533406 14 C 3.018715 5.376503 7.009928 10.085440 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519580 4.296007 4.660025 12.929079 2.574573 17 C 5.495422 3.688846 4.700521 12.221398 2.546873 18 C 1.376535 5.988151 7.756268 6.861725 4.435825 19 C 6.849031 5.215010 5.202815 14.224112 3.864199 20 C 6.830133 4.713758 5.236726 13.573288 3.841973 21 C 6.059399 2.196954 1.323584 12.314880 3.594867 22 C 2.313965 6.459869 7.932415 7.769709 4.804977 23 C 7.391193 5.364036 5.450374 14.493984 4.329291 24 C 2.453224 6.715023 8.616093 5.392294 5.549632 25 C 6.403227 1.322767 1.352569 11.778933 4.116809 26 C 3.743572 7.843621 9.629136 4.830630 6.819566 27 C 2.828295 6.592941 8.676254 4.831228 5.636758 28 C 4.877499 8.717826 10.571931 3.509220 7.924420 29 C 4.213394 7.606867 9.708221 3.509466 6.928171 30 C 5.069971 8.615903 10.612542 2.590977 7.976341 31 C 6.464263 9.754260 11.758095 1.162663 9.295582 32 H 3.327769 4.959210 6.082589 10.933756 2.142264 33 H 2.973335 2.730971 4.162088 9.480794 2.159808 34 H 4.067898 3.300848 3.916562 11.132187 2.193589 35 H 2.788841 5.287386 7.161663 9.302577 2.828824 36 H 4.057103 5.499155 6.959191 11.051067 2.764484 37 H 3.250464 6.381107 7.969306 10.119629 3.498866 38 H 3.788907 1.921113 4.050897 9.739309 1.932030 39 H 5.268636 3.538000 4.939617 11.520402 2.709143 40 H 7.581019 6.051583 5.757982 15.063238 4.726869 41 H 7.571758 5.289485 5.822748 13.982242 4.712028 42 H 6.410491 3.226026 2.152651 12.919154 4.004113 43 H 3.358015 7.318735 8.674588 7.741257 5.824141 44 H 7.105961 2.102384 2.149524 11.944668 4.950608 45 H 4.108460 8.207535 9.828151 5.631447 7.095226 46 H 2.446425 5.909931 8.071717 5.650440 4.878497 47 H 5.844300 9.637775 11.410760 3.492092 8.893831 48 H 4.842046 7.791372 9.955957 3.492745 7.269616 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813421 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449972 5.905584 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832728 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571908 6.187060 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579218 7.045045 5.325982 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680407 8.326429 6.619281 4.728363 27 C 5.218687 5.878876 7.078296 5.346755 4.120638 28 C 7.360434 7.819840 9.434186 7.689395 5.975593 29 C 6.581058 7.144615 8.348151 6.620529 5.505770 30 C 7.542273 8.027855 9.448880 7.694532 6.305335 31 C 8.916429 9.353216 10.749400 8.998855 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124546 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607375 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919247 6.387166 5.615869 43 H 4.944812 5.449412 7.188718 5.797053 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821982 8.582141 6.943225 4.859594 46 H 4.565195 5.319120 6.248865 4.562769 3.713249 47 H 8.300200 8.702557 10.410477 8.673887 6.872183 48 H 7.043916 7.602916 8.608978 6.935650 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814386 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286227 6.826501 4.501793 4.967787 22 C 6.654403 7.289135 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917187 7.797220 1.469653 9.267078 9.165122 25 C 4.877420 4.314686 7.252676 5.542758 5.040444 26 C 9.117277 9.143845 2.509713 10.483649 10.510483 27 C 8.133863 7.595230 2.481094 9.430990 8.962471 28 C 10.316539 10.141573 3.778457 11.674537 11.520304 29 C 9.454908 8.764024 3.760549 10.735064 10.120849 30 C 10.473366 9.976687 4.270776 11.794203 11.348868 31 C 11.819961 11.195614 5.699072 13.126095 12.557719 32 H 2.736680 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628887 5.466149 5.742813 34 H 2.891524 4.123771 4.787396 4.167559 5.117467 35 H 4.548039 3.839397 4.089587 5.566268 4.988459 36 H 3.346996 3.002519 5.342230 4.128564 3.842475 37 H 4.527350 4.630581 4.294441 5.488993 5.574076 38 H 4.015310 2.893671 4.928858 5.068998 4.213310 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781619 7.099762 4.361680 5.342923 43 H 7.572969 8.328515 2.219775 8.915371 9.581943 44 H 5.763276 4.862503 7.957085 6.323615 5.493070 45 H 9.229260 9.525615 2.744174 10.600420 10.868408 46 H 7.384624 6.650055 2.668755 8.634088 8.002287 47 H 11.240559 11.164891 4.653918 12.608468 12.543410 48 H 9.804341 8.857197 4.628125 11.028188 10.178693 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039562 8.844993 0.000000 24 C 7.829442 2.537077 9.800739 0.000000 25 C 2.089262 7.654321 5.589873 7.957152 0.000000 26 C 8.832776 3.023226 11.093422 1.402929 9.031030 27 C 8.047317 3.775617 9.772195 1.402359 7.829043 28 C 9.883702 4.406633 12.200188 2.424391 9.869767 29 C 9.185733 4.956929 11.006859 2.425270 8.778156 30 C 10.048546 5.215271 12.166155 2.801317 9.758566 31 C 11.280604 6.619937 13.437479 4.229631 10.842326 32 H 4.931894 4.210329 4.841152 5.685563 6.023752 33 H 3.201079 3.814187 6.125397 4.662864 3.870505 34 H 2.644239 4.596454 5.107484 6.057182 4.134350 35 H 6.395064 4.866621 5.723297 4.890093 6.515649 36 H 6.130177 5.780575 4.312124 6.390242 6.560754 37 H 6.992285 4.638616 5.929275 5.349267 7.579683 38 H 3.676278 5.656417 5.115815 5.627084 3.138940 39 H 4.673791 7.271883 3.372226 7.419977 4.258830 40 H 5.013292 8.508954 2.162165 9.982545 6.291768 41 H 5.752786 9.428331 2.144642 9.837120 5.505502 42 H 1.081205 6.933263 5.137605 8.217370 3.149046 43 H 7.602577 1.080620 9.816388 2.947119 8.460718 44 H 3.135031 8.473584 6.176471 8.521346 1.081467 45 H 8.944324 2.725137 11.329621 2.165027 9.367722 46 H 7.483463 4.041559 8.876582 2.146432 7.166039 47 H 10.711990 5.065680 13.185178 3.407462 10.756217 48 H 9.545999 5.899337 11.167633 3.408630 8.920440 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515958 8.388964 33 H 5.702575 5.025388 6.817157 6.259737 7.062564 34 H 7.053622 6.555523 8.283029 7.862006 8.645587 35 H 6.244827 4.653640 7.180612 5.842804 7.012835 36 H 7.699451 6.337536 8.754497 7.578679 8.706215 37 H 6.537394 5.502663 7.626081 6.756094 7.725673 38 H 6.922986 5.327128 7.787112 6.403036 7.564515 39 H 8.795968 7.039739 9.685870 8.116161 9.387699 40 H 11.140771 10.253861 12.380373 11.585380 12.589247 41 H 11.208766 9.502711 12.145387 10.583298 11.865240 42 H 9.154047 8.591963 10.284704 9.786119 10.577699 43 H 2.914465 4.322623 4.250904 5.322126 5.296512 44 H 9.592893 8.246353 10.320240 9.076061 10.086484 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382880 3.255850 0.000000 34 H 10.009807 2.600639 1.779359 0.000000 35 H 8.253071 3.058782 4.262310 4.741960 0.000000 36 H 9.983798 2.497216 4.715088 4.522288 1.776201 37 H 9.031930 2.474114 4.856187 4.871233 1.774238 38 H 8.735342 4.031689 2.595585 3.460929 3.485531 39 H 10.537983 4.316349 4.524812 4.583189 3.536932 40 H 13.947806 4.492463 6.144168 4.647941 6.436524 41 H 13.011051 5.802907 6.595921 6.117685 5.550424 42 H 11.855615 4.892667 3.584227 2.543385 6.828135 43 H 6.630503 5.142562 4.653877 5.377227 5.923065 44 H 11.074458 6.955244 4.764883 5.186566 7.110755 45 H 4.579416 6.841226 5.856649 7.034480 6.728122 46 H 4.595268 5.568568 4.592301 6.086587 3.763746 47 H 2.674669 8.952493 7.678841 9.101154 8.210632 48 H 2.674656 8.044179 6.784434 8.412341 6.042127 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407472 0.000000 40 H 4.931367 6.133365 6.047612 4.950174 0.000000 41 H 4.514429 6.282043 4.762393 2.499009 4.299208 42 H 6.394146 7.165907 4.506796 5.344433 4.653013 43 H 6.815863 5.598931 6.651011 8.332536 9.348816 44 H 7.244217 8.325856 3.662486 4.640545 7.107499 45 H 8.026949 6.782015 7.417713 9.289831 11.168922 46 H 5.484508 4.851554 4.468736 6.039663 9.508433 47 H 9.750025 8.557636 8.798354 10.735802 13.276503 48 H 7.809886 7.144150 6.524138 8.104379 11.935745 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473567 7.597257 0.000000 44 H 5.767383 4.166331 9.282277 0.000000 45 H 11.639429 9.143798 2.246340 10.010987 0.000000 46 H 8.494620 8.087798 4.795979 7.560133 4.296988 47 H 13.190853 11.066362 4.697617 11.212186 2.451832 48 H 10.536111 10.232452 6.345081 9.104463 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760306 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3975063161 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 4.34D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2425. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000423 -0.000002912 -0.000001834 2 9 0.000000297 -0.000002235 -0.000000731 3 9 -0.000000150 0.000001151 -0.000000197 4 8 -0.000000199 0.000001367 0.000000576 5 7 0.000000080 -0.000001006 0.000002536 6 7 0.000000217 -0.000000184 -0.000001188 7 7 -0.000000282 0.000000320 0.000003541 8 7 -0.000000182 -0.000001062 0.000004764 9 7 -0.000000260 0.000002472 -0.000000046 10 6 -0.000000055 0.000000058 0.000000041 11 6 0.000000092 -0.000000394 -0.000001557 12 6 0.000000070 -0.000001287 0.000001230 13 6 -0.000000057 0.000000316 -0.000000014 14 6 0.000000026 0.000001003 -0.000002646 15 6 0.000000232 -0.000000951 -0.000001606 16 6 0.000000196 -0.000000795 -0.000000366 17 6 -0.000000210 0.000001760 0.000000357 18 6 0.000000142 -0.000001041 -0.000001471 19 6 0.000000095 -0.000000582 -0.000000409 20 6 -0.000000224 0.000002086 0.000000244 21 6 -0.000000061 -0.000001824 0.000003632 22 6 0.000000460 -0.000002515 -0.000001762 23 6 -0.000000103 0.000000905 -0.000000168 24 6 0.000000089 -0.000000324 -0.000001023 25 6 -0.000000223 0.000000054 0.000004783 26 6 0.000000130 -0.000001138 -0.000001203 27 6 -0.000000127 0.000001217 -0.000000613 28 6 0.000000106 -0.000000435 -0.000000842 29 6 -0.000000260 0.000001957 -0.000000480 30 6 -0.000000086 0.000001128 -0.000000532 31 6 -0.000000199 0.000001876 -0.000000253 32 1 0.000000262 -0.000001286 -0.000001972 33 1 0.000000096 -0.000001404 0.000001337 34 1 0.000000227 -0.000002382 0.000000827 35 1 -0.000000092 0.000001925 -0.000002256 36 1 -0.000000012 0.000001434 -0.000002688 37 1 0.000000141 0.000000677 -0.000003794 38 1 -0.000000259 0.000001389 0.000001680 39 1 -0.000000371 0.000002673 0.000000612 40 1 0.000000209 -0.000001487 -0.000000755 41 1 -0.000000417 0.000003198 0.000000511 42 1 0.000000145 -0.000002928 0.000003182 43 1 0.000000502 -0.000003466 -0.000001837 44 1 -0.000000450 0.000001020 0.000005638 45 1 0.000000373 -0.000002315 -0.000001487 46 1 -0.000000166 0.000001869 -0.000000627 47 1 0.000000197 -0.000001056 -0.000000989 48 1 -0.000000359 0.000003154 -0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005638 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 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 Trust test= 0.00D+00 RLast= 1.81D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.41312562D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231669D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 -0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00001 0.00001 3.14072 D5 -2.81055 0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00000 -0.00000 -0.98479 D11 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0.00000 0.00000 0.00001 0.00001 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000618 0.000006 NO RMS Displacement 0.000093 0.000004 NO Predicted change in Energy=-2.099869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701354 2.561190 2 9 0 -3.564268 -1.136331 1.728129 3 9 0 -6.998717 -1.092935 -1.443960 4 8 0 -0.864812 0.296787 -1.249717 5 7 0 -2.135912 2.031925 0.742712 6 7 0 1.551027 -1.019904 0.226949 7 7 0 -1.833876 2.740158 -0.365657 8 7 0 -3.515722 3.729778 0.759798 9 7 0 8.659694 0.910863 -1.678127 10 6 0 -1.554965 -0.206865 -0.135083 11 6 0 -0.884060 -1.560060 0.255038 12 6 0 -1.434272 0.798757 1.032674 13 6 0 -3.029955 -0.450564 -0.476180 14 6 0 -0.801533 -2.504363 -0.945396 15 6 0 0.479747 -1.381687 0.865170 16 6 0 -3.962325 -0.899087 0.459784 17 6 0 -3.507828 -0.232027 -1.769786 18 6 0 2.650986 -0.965539 1.052773 19 6 0 -5.296975 -1.122493 0.166591 20 6 0 -4.838916 -0.442333 -2.115228 21 6 0 -3.140171 2.632408 1.397462 22 6 0 2.402170 -1.304255 2.359819 23 6 0 -5.712408 -0.884558 -1.134660 24 6 0 3.947844 -0.566668 0.488024 25 6 0 -2.691202 3.746067 -0.312276 26 6 0 5.110756 -0.517817 1.271262 27 6 0 4.033842 -0.223899 -0.869077 28 6 0 6.322874 -0.138875 0.720195 29 6 0 5.241100 0.156561 -1.431967 30 6 0 6.395046 0.201273 -0.638410 31 6 0 7.643447 0.592465 -1.211598 32 1 0 -1.525314 -2.012127 1.017931 33 1 0 -0.377127 1.029842 1.187047 34 1 0 -1.850486 0.392183 1.954329 35 1 0 -0.146612 -2.086682 -1.711496 36 1 0 -1.792521 -2.664937 -1.377590 37 1 0 -0.401279 -3.472309 -0.633024 38 1 0 -1.066622 1.250644 -1.305522 39 1 0 -2.801698 0.105782 -2.519904 40 1 0 -5.984009 -1.469581 0.929060 41 1 0 -5.197453 -0.269565 -3.123654 42 1 0 -3.552854 2.246264 2.319195 43 1 0 3.084785 -1.344027 3.196594 44 1 0 -2.712605 4.514169 -1.073283 45 1 0 5.075934 -0.778861 2.323708 46 1 0 3.135700 -0.260341 -1.475074 47 1 0 7.215936 -0.104965 1.334906 48 1 0 5.296576 0.419898 -2.482897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596220 4.267136 6.292365 0.000000 5 N 5.057308 3.612352 6.180061 2.931923 0.000000 6 N 2.560017 5.332292 8.711797 3.122578 4.813854 7 N 5.913809 4.733429 6.521573 2.773212 1.349555 8 N 7.137506 4.961757 6.344002 4.780262 2.187893 9 N 9.346056 12.853747 15.787840 9.553891 11.120357 10 C 3.849566 2.893573 5.668573 1.404416 2.473904 11 C 2.830286 3.087565 6.363476 2.390091 3.835012 12 C 3.655231 2.960592 6.377717 2.405321 1.448130 13 C 5.008285 2.369545 4.135253 2.417589 2.906503 14 C 3.917930 4.080680 6.375405 2.818343 5.020775 15 C 1.747012 4.142337 7.832170 3.016266 4.302257 16 C 5.222212 1.350345 3.589080 3.734581 3.465063 17 C 6.249060 3.613359 3.610212 2.745114 3.649696 18 C 2.535368 6.254171 9.968284 4.388138 5.656440 19 C 6.530140 2.332566 2.343219 4.864603 4.502731 20 C 7.395746 4.108254 2.353428 4.133874 4.647150 21 C 5.939201 3.806914 6.069616 4.199994 1.340827 22 C 1.710502 6.002134 10.143475 5.124964 5.859976 23 C 7.489816 3.587959 1.339283 4.990792 4.982140 24 C 3.975890 7.635064 11.128195 5.189119 6.620395 25 C 7.055312 5.363143 6.576575 4.013980 2.087973 26 C 4.698442 8.709037 12.423467 6.536538 7.700308 27 C 4.972834 8.081416 11.081655 4.940932 6.764057 28 C 6.072931 9.988314 13.529914 7.465465 8.732922 29 C 6.289790 9.444166 12.303435 6.110240 7.916219 30 C 6.761423 10.323643 13.480236 7.286175 8.833800 31 C 8.185746 11.715101 14.740676 8.513480 10.076072 32 H 2.767337 2.329964 6.071570 3.302965 4.099138 33 H 3.258763 3.891393 7.434638 2.590950 2.072421 34 H 3.393669 2.307503 6.344938 3.353590 2.058699 35 H 4.382849 4.941109 6.928958 2.531793 5.190701 36 H 4.786450 3.888600 5.438757 3.106253 5.164698 37 H 3.829645 4.586539 7.060116 3.847241 5.932807 38 H 5.193089 4.597708 6.379755 0.976568 2.439066 39 H 6.457732 4.491118 4.495503 2.324088 3.846812 40 H 6.933466 2.569964 2.608202 5.837234 5.206066 41 H 8.351478 5.192145 2.596894 4.754385 5.442304 42 H 5.844847 3.433866 6.097996 4.874747 2.130485 43 H 2.445341 6.812447 11.102919 6.169382 6.683881 44 H 7.989752 6.364070 7.067374 4.607796 3.129209 45 H 4.428953 8.668078 12.652713 7.015614 7.900049 46 H 4.904743 7.477796 10.168609 4.045401 6.161408 47 H 6.771439 10.836565 14.517388 8.493537 9.611142 48 H 7.113939 9.933234 12.431504 6.284790 8.261056 6 7 8 9 10 6 N 0.000000 7 N 5.093802 0.000000 8 N 6.965297 2.252689 0.000000 9 N 7.608569 10.732377 12.733049 0.000000 10 C 3.230988 2.969158 4.488044 10.390840 0.000000 11 C 2.494436 4.447391 5.929824 10.046185 1.559950 12 C 3.587301 2.425706 3.605244 10.452232 1.545800 13 C 4.669468 3.409329 4.386214 11.829880 1.533405 14 C 3.018700 5.376507 7.009924 10.085409 2.550052 15 C 1.298405 4.884403 6.488602 8.867676 2.553579 16 C 5.519589 4.296015 4.660027 12.929113 2.574572 17 C 5.495427 3.688845 4.700507 12.221424 2.546874 18 C 1.376536 5.988165 7.756296 6.861725 4.435832 19 C 6.849037 5.215018 5.202816 14.224139 3.864198 20 C 6.830136 4.713758 5.236710 13.573308 3.841973 21 C 6.059442 2.196954 1.323584 12.315023 3.594864 22 C 2.313965 6.459844 7.932402 7.769708 4.804968 23 C 7.391197 5.364041 5.450367 14.494006 4.329290 24 C 2.453225 6.715069 8.616156 5.392294 5.549651 25 C 6.403262 1.322767 1.352569 11.779083 4.116808 26 C 3.743574 7.843584 9.629112 4.830630 6.819555 27 C 2.828297 6.593116 8.676446 4.831227 5.636825 28 C 4.877501 8.717825 10.571945 3.509220 7.924422 29 C 4.213396 7.607054 9.708432 3.509466 6.928238 30 C 5.069974 8.616001 10.612665 2.590977 7.976376 31 C 6.464265 9.754376 11.758240 1.162663 9.295622 32 H 3.327768 4.959207 6.082585 10.933755 2.142263 33 H 2.973386 2.730969 4.162089 9.480902 2.159808 34 H 4.067939 3.300848 3.916562 11.132280 2.193589 35 H 2.788828 5.287393 7.161663 9.302549 2.828825 36 H 4.057092 5.499160 6.959183 11.051040 2.764485 37 H 3.250438 6.381110 7.969302 10.119569 3.498866 38 H 3.788924 1.921113 4.050895 9.739380 1.932030 39 H 5.268641 3.537993 4.939598 11.520427 2.709144 40 H 7.581025 6.051594 5.757988 15.063266 4.726868 41 H 7.571759 5.289482 5.822728 13.982256 4.712028 42 H 6.410535 3.226026 2.152652 12.919296 4.004108 43 H 3.358015 7.318704 8.674571 7.741256 5.824130 44 H 7.105993 2.102383 2.149524 11.944825 4.950607 45 H 4.108462 8.207414 9.828031 5.631446 7.095184 46 H 2.446427 5.910202 8.071997 5.650439 4.878604 47 H 5.844303 9.637725 11.410719 3.492093 8.893815 48 H 4.842048 7.791640 9.956253 3.492745 7.269709 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901759 3.066614 0.000000 15 C 1.504675 2.906176 3.870945 2.486006 0.000000 16 C 3.155079 3.098698 1.395176 3.813404 4.486563 17 C 3.570398 3.635373 1.396259 3.628659 4.915838 18 C 3.672382 4.449997 5.905589 4.275575 2.218705 19 C 4.435438 4.400202 2.450311 4.832710 5.824578 20 C 4.744297 4.800125 2.441084 4.681980 6.168738 21 C 4.896117 2.530898 3.609349 6.111026 5.431400 22 C 3.910863 4.571899 6.187056 4.756933 2.436326 23 C 5.069566 5.082650 2.795979 5.174581 6.526043 24 C 4.938462 5.579265 7.045058 5.325968 3.582484 25 C 5.634057 3.474968 4.213470 6.560455 6.142895 26 C 6.169020 6.680395 8.326419 6.619297 4.728364 27 C 5.218689 5.879009 7.078345 5.346699 4.120640 28 C 7.360437 7.819853 9.434186 7.689401 5.975595 29 C 6.581061 7.144751 8.348202 6.620474 5.505772 30 C 7.542276 8.027934 9.448907 7.694507 6.305337 31 C 8.916432 9.353304 10.749430 8.998827 7.715494 32 H 1.094339 2.812397 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149462 2.579401 34 H 2.762756 1.089947 2.829972 4.230684 3.124559 35 H 2.165275 4.185008 3.537875 1.091003 2.743820 36 H 2.170605 4.234961 2.692068 1.092994 3.440916 37 H 2.162967 4.699322 4.008177 1.093023 2.718730 38 H 3.220052 2.409675 2.727011 3.781540 3.745975 39 H 3.762003 3.869222 2.130359 3.645901 4.943599 40 H 5.145092 5.084899 3.426300 5.607354 6.464669 41 H 5.629058 5.707706 3.426358 5.391034 7.026957 42 H 5.086385 2.870332 3.919237 6.387157 5.615878 43 H 4.944811 5.449399 7.188713 5.797062 3.496167 44 H 6.481070 4.457968 5.010571 7.275187 6.979243 45 H 6.356980 6.821907 8.582108 6.943270 4.859595 46 H 4.565198 5.319317 6.248942 4.562674 3.713253 47 H 8.300202 8.702537 10.410463 8.673909 6.872184 48 H 7.043918 7.603097 8.609049 6.935571 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640176 6.814387 0.000000 19 C 1.384617 2.782721 7.998752 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286213 6.826532 4.501792 4.967773 22 C 6.654404 7.289128 1.372955 8.007504 8.555833 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917201 7.797227 1.469654 9.267090 9.165126 25 C 4.877426 4.314678 7.252694 5.542765 5.040438 26 C 9.117273 9.143831 2.509713 10.483644 10.510471 27 C 8.133906 7.595270 2.481095 9.431025 8.962502 28 C 10.316543 10.141567 3.778458 11.674539 11.520298 29 C 9.454954 8.764067 3.760550 10.735101 10.120882 30 C 10.473392 9.976706 4.270777 11.794225 11.348882 31 C 11.819991 11.195637 5.699072 13.126120 12.557737 32 H 2.736679 3.856227 4.305583 3.967576 4.822955 33 H 4.135617 4.487367 3.628917 5.466149 5.742812 34 H 2.891524 4.123768 4.787427 4.167558 5.117463 35 H 4.548022 3.839391 4.089584 5.566248 4.988447 36 H 3.346972 3.002523 5.342226 4.128538 3.842473 37 H 4.527334 4.630584 4.294430 5.488977 5.574075 38 H 4.015314 2.893672 4.928857 5.069002 4.213312 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152415 3.866107 8.650578 1.083440 3.410889 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676725 4.781602 7.099798 4.361672 5.342903 43 H 7.572970 8.328507 2.219776 8.915375 9.581939 44 H 5.763283 4.862497 7.957099 6.323624 5.493066 45 H 9.229235 9.525580 2.744175 10.600400 10.868378 46 H 7.384689 6.650122 2.668757 8.634141 8.002339 47 H 11.240551 11.164872 4.653918 12.608460 12.543393 48 H 9.804404 8.857260 4.628126 11.028240 10.178744 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039553 8.844993 0.000000 24 C 7.829504 2.537077 9.800746 0.000000 25 C 2.089262 7.654299 5.589873 7.957205 0.000000 26 C 8.832760 3.023223 11.093414 1.402930 9.030994 27 C 8.047494 3.775618 9.772225 1.402359 7.829232 28 C 9.883720 4.406631 12.200185 2.424392 9.869769 29 C 9.185924 4.956929 11.006891 2.425271 8.778365 30 C 10.048659 5.215271 12.166171 2.801318 9.758680 31 C 11.280735 6.619936 13.437499 4.229632 10.842461 32 H 4.931888 4.210330 4.841158 5.685562 6.023749 33 H 3.201080 3.814170 6.125396 4.662922 3.870504 34 H 2.644239 4.596456 5.107481 6.057233 4.134350 35 H 6.395063 4.866629 5.723279 4.890082 6.515652 36 H 6.130167 5.780581 4.312108 6.390231 6.560754 37 H 6.992280 4.638630 5.929265 5.349240 7.579683 38 H 3.676276 5.656391 5.115819 5.627105 3.138939 39 H 4.673774 7.271873 3.372226 7.419982 4.258816 40 H 5.013295 8.508960 2.162165 9.982558 6.291778 41 H 5.752768 9.428326 2.144642 9.837121 5.505491 42 H 1.081205 6.933264 5.137590 8.217435 3.149046 43 H 7.602565 1.080619 9.816388 2.947119 8.460689 44 H 3.135031 8.473557 6.176475 8.521395 1.081467 45 H 8.944220 2.725134 11.329598 2.165028 9.367592 46 H 7.483718 4.041563 8.876629 2.146432 7.166324 47 H 10.711960 5.065677 13.185166 3.407463 10.756163 48 H 9.546260 5.899338 11.167679 3.408631 8.920739 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806950 6.137001 8.074142 7.515954 8.388963 33 H 5.702560 5.025550 6.817173 6.259898 7.062658 34 H 7.053621 6.555646 8.283050 7.862131 8.645665 35 H 6.244846 4.653582 7.180621 5.842749 7.012812 36 H 7.699466 6.337488 8.754503 7.578630 8.706193 37 H 6.537420 5.502562 7.626088 6.755993 7.725624 38 H 6.922953 5.327241 7.787101 6.403153 7.564569 39 H 8.795950 7.039781 9.685861 8.116205 9.387717 40 H 11.140770 10.253894 12.380378 11.585415 12.589269 41 H 11.208751 9.502737 12.145377 10.583326 11.865250 42 H 9.154040 8.592132 10.284731 9.786302 10.577813 43 H 2.914461 4.322625 4.250902 5.322127 5.296512 44 H 9.592849 8.246547 10.320235 9.076278 10.086599 45 H 1.084895 3.404088 2.129717 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382982 3.255842 0.000000 34 H 10.009894 2.600631 1.779359 0.000000 35 H 8.253044 3.058782 4.262324 4.741965 0.000000 36 H 9.983773 2.497215 4.715092 4.522281 1.776201 37 H 9.031874 2.474114 4.856192 4.871231 1.774237 38 H 8.735407 4.031688 2.595584 3.460929 3.485539 39 H 10.538006 4.316361 4.524811 4.583186 3.536934 40 H 13.947831 4.492462 6.144168 4.647941 6.436501 41 H 13.011063 5.802918 6.595919 6.117680 5.550415 42 H 11.855746 4.892658 3.584228 2.543384 6.828131 43 H 6.630502 5.142562 4.653855 5.377225 5.923074 44 H 11.074597 6.955241 4.764881 5.186565 7.110758 45 H 4.579415 6.841233 5.856558 7.034420 6.728168 46 H 4.595267 5.568562 4.592539 6.086760 3.763640 47 H 2.674670 8.952497 7.678818 9.101145 8.210656 48 H 2.674656 8.044174 6.784645 8.412505 6.042044 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982951 4.816765 0.000000 39 H 3.162309 4.703729 2.407472 0.000000 40 H 4.931336 6.133343 6.047617 4.950174 0.000000 41 H 4.514433 6.282046 4.762394 2.499009 4.299208 42 H 6.394129 7.165899 4.506793 5.344416 4.653009 43 H 6.815870 5.598947 6.650982 8.332525 9.348823 44 H 7.244220 8.325857 3.662484 4.640532 7.107512 45 H 8.026990 6.782093 7.417627 9.289792 11.168906 46 H 5.484428 4.851393 4.468930 6.039736 9.508481 47 H 9.750046 8.557670 8.798313 10.735779 13.276499 48 H 7.809815 7.144009 6.524311 8.104447 11.935793 41 42 43 44 45 41 H 0.000000 42 H 6.217612 0.000000 43 H 10.473561 7.597255 0.000000 44 H 5.767374 4.166331 9.282244 0.000000 45 H 11.639399 9.143707 2.246334 10.010846 0.000000 46 H 8.494666 8.088035 4.795983 7.560427 4.296989 47 H 13.190833 11.066343 4.697613 11.212123 2.451831 48 H 10.536155 10.232698 6.345083 9.104781 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760317 0.0623262 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3959203698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000001 -0.000005 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2790. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3489 3254. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 5 cycles NFock= 5 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 0.000000326 -0.000002806 -0.000002115 2 9 0.000000212 -0.000002238 -0.000000598 3 9 -0.000000118 0.000001171 -0.000000172 4 8 -0.000000245 0.000001157 0.000000566 5 7 -0.000000092 -0.000001020 0.000003044 6 7 -0.000000033 -0.000000180 -0.000001136 7 7 -0.000000295 0.000000288 0.000003431 8 7 0.000000187 -0.000001270 0.000004878 9 7 -0.000000450 0.000002410 0.000000064 10 6 0.000000142 -0.000000139 0.000000214 11 6 0.000000124 -0.000000299 -0.000001605 12 6 0.000000175 -0.000001238 0.000001124 13 6 -0.000000111 0.000000405 -0.000000318 14 6 0.000000054 0.000000952 -0.000002692 15 6 0.000000302 -0.000000994 -0.000001563 16 6 0.000000068 -0.000000826 -0.000000326 17 6 -0.000000148 0.000001790 0.000000447 18 6 0.000000048 -0.000001021 -0.000001358 19 6 0.000000055 -0.000000542 -0.000000502 20 6 -0.000000347 0.000002014 0.000000323 21 6 -0.000000057 -0.000001856 0.000003341 22 6 0.000000548 -0.000002624 -0.000001594 23 6 -0.000000033 0.000000906 -0.000000165 24 6 0.000000237 -0.000000314 -0.000001042 25 6 -0.000000535 0.000000357 0.000004714 26 6 0.000000189 -0.000001085 -0.000001295 27 6 -0.000000133 0.000001242 -0.000000791 28 6 -0.000000075 -0.000000414 -0.000001051 29 6 -0.000000078 0.000001942 -0.000000178 30 6 -0.000000028 0.000001144 -0.000000587 31 6 -0.000000087 0.000001933 -0.000000348 32 1 0.000000345 -0.000001326 -0.000001950 33 1 0.000000122 -0.000001409 0.000001346 34 1 0.000000210 -0.000002378 0.000000772 35 1 -0.000000101 0.000001954 -0.000002226 36 1 -0.000000009 0.000001436 -0.000002686 37 1 0.000000151 0.000000669 -0.000003818 38 1 -0.000000287 0.000001477 0.000001683 39 1 -0.000000278 0.000002664 0.000000617 40 1 0.000000242 -0.000001476 -0.000000762 41 1 -0.000000419 0.000003193 0.000000515 42 1 0.000000147 -0.000002837 0.000003114 43 1 0.000000639 -0.000003435 -0.000001847 44 1 -0.000000454 0.000001054 0.000005608 45 1 0.000000266 -0.000002417 -0.000001363 46 1 -0.000000213 0.000001878 -0.000000578 47 1 0.000000204 -0.000001065 -0.000001007 48 1 -0.000000364 0.000003171 -0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005608 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000069 Search for a local minimum. Step number 239 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 239 DE= 3.73D-11 DEPred=-2.10D-11 R=-1.78D+00 Trust test=-1.78D+00 RLast= 2.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-4.80324187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44266 0.55734 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 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0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 -0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.152921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701376 2.561194 2 9 0 -3.564268 -1.136302 1.728143 3 9 0 -6.998724 -1.092927 -1.443938 4 8 0 -0.864811 0.296759 -1.249731 5 7 0 -2.135893 2.031927 0.742684 6 7 0 1.551022 -1.019909 0.226956 7 7 0 -1.833860 2.740145 -0.365695 8 7 0 -3.515691 3.729790 0.759760 9 7 0 8.659672 0.910923 -1.678111 10 6 0 -1.554962 -0.206876 -0.135088 11 6 0 -0.884064 -1.560071 0.255045 12 6 0 -1.434258 0.798758 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801539 -2.504384 -0.945381 15 6 0 0.479744 -1.381699 0.865177 16 6 0 -3.962326 -0.899073 0.459795 17 6 0 -3.507830 -0.232049 -1.769785 18 6 0 2.650982 -0.965550 1.052779 19 6 0 -5.296979 -1.122474 0.166609 20 6 0 -4.838920 -0.442351 -2.115221 21 6 0 -3.140145 2.632425 1.397434 22 6 0 2.402170 -1.304275 2.359823 23 6 0 -5.712413 -0.884555 -1.134645 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691179 3.746061 -0.312320 26 6 0 5.110766 -0.517894 1.271249 27 6 0 4.033815 -0.223812 -0.869050 28 6 0 6.322879 -0.138936 0.720183 29 6 0 5.241070 0.156664 -1.431937 30 6 0 6.395031 0.201303 -0.638399 31 6 0 7.643429 0.592511 -1.211585 32 1 0 -1.525320 -2.012129 1.017942 33 1 0 -0.377111 1.029838 1.187023 34 1 0 -1.850471 0.392196 1.954318 35 1 0 -0.146616 -2.086712 -1.711483 36 1 0 -1.792528 -2.664958 -1.377575 37 1 0 -0.401289 -3.472330 -0.633001 38 1 0 -1.066617 1.250616 -1.305546 39 1 0 -2.801698 0.105744 -2.519909 40 1 0 -5.984013 -1.469547 0.929084 41 1 0 -5.197459 -0.269594 -3.123648 42 1 0 -3.552825 2.246295 2.319173 43 1 0 3.084786 -1.344046 3.196598 44 1 0 -2.712580 4.514155 -1.073335 45 1 0 5.075959 -0.779015 2.323676 46 1 0 3.135661 -0.260197 -1.475031 47 1 0 7.215955 -0.105086 1.334879 48 1 0 5.296530 0.420072 -2.482850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057326 3.612348 6.180062 2.931923 0.000000 6 N 2.560017 5.332289 8.711796 3.122574 4.813837 7 N 5.913829 4.733425 6.521570 2.773213 1.349556 8 N 7.137523 4.961751 6.344006 4.780264 2.187893 9 N 9.346055 12.853732 15.787832 9.553873 11.120303 10 C 3.849574 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656430 19 C 6.530142 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806908 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124973 5.859982 23 C 7.489817 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128193 5.189115 6.620372 25 C 7.055332 5.363138 6.576574 4.013981 2.087973 26 C 4.698442 8.709041 12.423472 6.536552 7.700327 27 C 4.972833 8.081393 11.081642 4.940896 6.763974 28 C 6.072931 9.988314 13.529917 7.465473 8.732925 29 C 6.289789 9.444143 12.303422 6.110205 7.916133 30 C 6.761423 10.323631 13.480231 7.286161 8.833756 31 C 8.185746 11.715087 14.740669 8.513464 10.076022 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258785 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344939 3.353590 2.058699 35 H 4.382842 4.941118 6.928967 2.531788 5.190698 36 H 4.786444 3.888616 5.438765 3.106246 5.164700 37 H 3.829631 4.586552 7.060123 3.847237 5.932807 38 H 5.193104 4.597707 6.379753 0.976568 2.439066 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206063 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844862 3.433862 6.098003 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169391 6.683889 44 H 7.989772 6.364064 7.067372 4.607798 3.129209 45 H 4.428953 8.668094 12.652725 7.015645 7.900111 46 H 4.904740 7.477763 10.168588 4.045335 6.161280 47 H 6.771440 10.836571 14.517395 8.493554 9.611170 48 H 7.113938 9.933202 12.431484 6.284736 8.260935 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965279 2.252688 0.000000 9 N 7.608568 10.732320 12.732977 0.000000 10 C 3.230981 2.969158 4.488046 10.390821 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587284 2.425707 3.605244 10.452191 1.545800 13 C 4.669464 3.409327 4.386216 11.829865 1.533406 14 C 3.018706 5.376505 7.009926 10.085422 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296011 4.660026 12.929098 2.574573 17 C 5.495424 3.688846 4.700514 12.221412 2.546873 18 C 1.376535 5.988159 7.756284 6.861725 4.435829 19 C 6.849035 5.215014 5.202815 14.224128 3.864198 20 C 6.830134 4.713758 5.236718 13.573298 3.841973 21 C 6.059423 2.196954 1.323584 12.314959 3.594865 22 C 2.313965 6.459855 7.932408 7.769708 4.804972 23 C 7.391195 5.364038 5.450370 14.493996 4.329291 24 C 2.453225 6.715049 8.616128 5.392294 5.549643 25 C 6.403246 1.322767 1.352569 11.779016 4.116809 26 C 3.743573 7.843610 9.629133 4.830630 6.819563 27 C 2.828297 6.593027 8.676349 4.831227 5.636791 28 C 4.877500 8.717834 10.571948 3.509220 7.924424 29 C 4.213395 7.606962 9.708328 3.509466 6.928205 30 C 5.069973 8.615958 10.612610 2.590977 7.976360 31 C 6.464264 9.754325 11.758175 1.162663 9.295604 32 H 3.327768 4.959209 6.082588 10.933755 2.142264 33 H 2.973363 2.730970 4.162088 9.480854 2.159808 34 H 4.067921 3.300848 3.916562 11.132239 2.193589 35 H 2.788833 5.287389 7.161662 9.302561 2.828823 36 H 4.057097 5.499158 6.959188 11.051052 2.764485 37 H 3.250448 6.381109 7.969304 10.119594 3.498866 38 H 3.788917 1.921113 4.050896 9.739348 1.932030 39 H 5.268638 3.537996 4.939608 11.520415 2.709143 40 H 7.581023 6.051589 5.757984 15.063254 4.726869 41 H 7.571758 5.289483 5.822738 13.982249 4.712028 42 H 6.410516 3.226026 2.152651 12.919233 4.004110 43 H 3.358015 7.318717 8.674577 7.741255 5.824135 44 H 7.105979 2.102384 2.149524 11.944755 4.950609 45 H 4.108460 8.207485 9.828104 5.631447 7.095208 46 H 2.446427 5.910060 8.071851 5.650440 4.878549 47 H 5.844301 9.637761 11.410753 3.492092 8.893827 48 H 4.842048 7.791504 9.956103 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824578 20 C 4.744296 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579244 7.045053 5.325973 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680407 8.326426 6.619285 4.728363 27 C 5.218689 5.878943 7.078320 5.346727 4.120639 28 C 7.360435 7.819853 9.434188 7.689394 5.975594 29 C 6.581060 7.144684 8.348177 6.620501 5.505771 30 C 7.542275 8.027899 9.448895 7.694518 6.305336 31 C 8.916431 9.353265 10.749417 8.998839 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919242 6.387162 5.615875 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821952 8.582127 6.943242 4.859593 46 H 4.565197 5.319215 6.248902 4.562724 3.713251 47 H 8.300200 8.702555 10.410473 8.673893 6.872183 48 H 7.043917 7.603006 8.609013 6.935611 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286220 6.826519 4.501792 4.967779 22 C 6.654405 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797223 1.469653 9.267085 9.165124 25 C 4.877423 4.314682 7.252686 5.542762 5.040441 26 C 9.117278 9.143839 2.509713 10.483649 10.510478 27 C 8.133885 7.595249 2.481094 9.431007 8.962485 28 C 10.316543 10.141571 3.778457 11.674541 11.520302 29 C 9.454932 8.764045 3.760549 10.735083 10.120864 30 C 10.473381 9.976697 4.270777 11.794216 11.348875 31 C 11.819978 11.195626 5.699072 13.126109 12.557728 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787414 4.167559 5.117465 35 H 4.548030 3.839392 4.089585 5.566257 4.988452 36 H 3.346984 3.002522 5.342227 4.128551 3.842474 37 H 4.527343 4.630583 4.294433 5.488987 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781610 7.099783 4.361675 5.342912 43 H 7.572970 8.328510 2.219775 8.915375 9.581941 44 H 5.763280 4.862501 7.957093 6.323620 5.493069 45 H 9.229251 9.525599 2.744174 10.600413 10.868394 46 H 7.384656 6.650086 2.668757 8.634114 8.002310 47 H 11.240559 11.164884 4.653918 12.608467 12.543403 48 H 9.804373 8.857227 4.628125 11.028214 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865934 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829477 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589873 7.957182 0.000000 26 C 8.832777 3.023224 11.093419 1.402929 9.031021 27 C 8.047405 3.775618 9.772209 1.402359 7.829137 28 C 9.883721 4.406631 12.200188 2.424391 9.869778 29 C 9.185831 4.956929 11.006875 2.425270 8.778262 30 C 10.048609 5.215270 12.166164 2.801318 9.758629 31 C 11.280677 6.619936 13.437490 4.229632 10.842401 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201080 3.814177 6.125396 4.662897 3.870504 34 H 2.644239 4.596455 5.107483 6.057211 4.134350 35 H 6.395063 4.866626 5.723287 4.890086 6.515650 36 H 6.130172 5.780578 4.312116 6.390235 6.560755 37 H 6.992283 4.638624 5.929271 5.349250 7.579683 38 H 3.676277 5.656402 5.115816 5.627095 3.138940 39 H 4.673782 7.271876 3.372226 7.419979 4.258823 40 H 5.013293 8.508959 2.162165 9.982553 6.291773 41 H 5.752776 9.428328 2.144642 9.837120 5.505497 42 H 1.081205 6.933264 5.137596 8.217407 3.149046 43 H 7.602570 1.080620 9.816389 2.947119 8.460701 44 H 3.135031 8.473569 6.176473 8.521373 1.081467 45 H 8.944284 2.725134 11.329611 2.165027 9.367669 46 H 7.483585 4.041561 8.876603 2.146432 7.166175 47 H 10.711988 5.065678 13.185174 3.407463 10.756203 48 H 9.546129 5.899337 11.167655 3.408631 8.920588 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515956 8.388963 33 H 5.702575 5.025469 6.817173 6.259819 7.062616 34 H 7.053628 6.555585 8.283046 7.862070 8.645631 35 H 6.244833 4.653611 7.180613 5.842776 7.012821 36 H 7.699455 6.337513 8.754497 7.578654 8.706202 37 H 6.537400 5.502612 7.626078 6.756042 7.725644 38 H 6.922974 5.327183 7.787111 6.403095 7.564545 39 H 8.795959 7.039758 9.685865 8.116181 9.387707 40 H 11.140773 10.253878 12.380378 11.585398 12.589260 41 H 11.208758 9.502722 12.145382 10.583310 11.865245 42 H 9.154053 8.592048 10.284728 9.786213 10.577763 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592880 8.246449 10.320247 9.076170 10.086548 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382937 3.255846 0.000000 34 H 10.009855 2.600636 1.779359 0.000000 35 H 8.253055 3.058782 4.262317 4.741962 0.000000 36 H 9.983783 2.497216 4.715090 4.522285 1.776201 37 H 9.031898 2.474115 4.856190 4.871233 1.774238 38 H 8.735378 4.031689 2.595585 3.460929 3.485534 39 H 10.537995 4.316355 4.524811 4.583187 3.536931 40 H 13.947821 4.492464 6.144168 4.647941 6.436512 41 H 13.011057 5.802913 6.595920 6.117682 5.550418 42 H 11.855688 4.892663 3.584228 2.543385 6.828132 43 H 6.630502 5.142563 4.653864 5.377226 5.923070 44 H 11.074535 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856613 7.034458 6.728140 46 H 4.595268 5.568566 4.592416 6.086671 3.763696 47 H 2.674670 8.952494 7.678839 9.101158 8.210640 48 H 2.674656 8.044177 6.784540 8.412423 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407471 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344424 4.653010 43 H 6.815868 5.598940 6.650994 8.332529 9.348822 44 H 7.244220 8.325857 3.662486 4.640539 7.107506 45 H 8.026964 6.782045 7.417675 9.289812 11.168917 46 H 5.484471 4.851477 4.468828 6.039695 9.508457 47 H 9.750032 8.557645 8.798340 10.735792 13.276504 48 H 7.809852 7.144080 6.524223 8.104411 11.935770 41 42 43 44 45 41 H 0.000000 42 H 6.217622 0.000000 43 H 10.473563 7.597256 0.000000 44 H 5.767379 4.166331 9.282257 0.000000 45 H 11.639414 9.143765 2.246336 10.010928 0.000000 46 H 8.494640 8.087912 4.795981 7.560273 4.296988 47 H 13.190844 11.066365 4.697614 11.212168 2.451832 48 H 10.536131 10.232575 6.345081 9.104619 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966439539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3305. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2559 2043. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 3305. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3433 3130. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000493 -0.000002867 -0.000002016 2 9 0.000000314 -0.000002223 -0.000000702 3 9 -0.000000095 0.000001169 -0.000000184 4 8 -0.000000184 0.000001337 0.000000541 5 7 -0.000000133 -0.000001011 0.000002837 6 7 -0.000000027 -0.000000191 -0.000001320 7 7 -0.000000175 0.000000229 0.000003476 8 7 -0.000000141 -0.000001174 0.000004893 9 7 -0.000000300 0.000002457 -0.000000023 10 6 0.000000048 0.000000013 0.000000117 11 6 0.000000167 -0.000000356 -0.000001539 12 6 0.000000078 -0.000001287 0.000001211 13 6 -0.000000011 0.000000326 0.000000040 14 6 0.000000047 0.000001007 -0.000002641 15 6 0.000000173 -0.000000984 -0.000001512 16 6 0.000000029 -0.000000836 -0.000000358 17 6 -0.000000256 0.000001775 0.000000265 18 6 0.000000227 -0.000001056 -0.000001264 19 6 0.000000100 -0.000000551 -0.000000504 20 6 -0.000000318 0.000002054 0.000000273 21 6 0.000000070 -0.000001836 0.000003469 22 6 0.000000371 -0.000002584 -0.000001630 23 6 -0.000000081 0.000000887 -0.000000091 24 6 0.000000107 -0.000000304 -0.000001108 25 6 -0.000000357 0.000000243 0.000004715 26 6 0.000000287 -0.000001111 -0.000001135 27 6 -0.000000077 0.000001253 -0.000000796 28 6 0.000000110 -0.000000390 -0.000000974 29 6 -0.000000153 0.000001946 -0.000000380 30 6 -0.000000093 0.000001140 -0.000000538 31 6 -0.000000261 0.000001859 -0.000000227 32 1 0.000000269 -0.000001284 -0.000001985 33 1 0.000000081 -0.000001403 0.000001328 34 1 0.000000243 -0.000002364 0.000000782 35 1 -0.000000103 0.000001918 -0.000002250 36 1 -0.000000020 0.000001429 -0.000002695 37 1 0.000000139 0.000000675 -0.000003801 38 1 -0.000000263 0.000001401 0.000001676 39 1 -0.000000333 0.000002672 0.000000596 40 1 0.000000234 -0.000001475 -0.000000768 41 1 -0.000000402 0.000003200 0.000000503 42 1 0.000000178 -0.000002882 0.000003114 43 1 0.000000527 -0.000003460 -0.000001848 44 1 -0.000000447 0.000001028 0.000005614 45 1 0.000000356 -0.000002334 -0.000001449 46 1 -0.000000204 0.000001859 -0.000000608 47 1 0.000000162 -0.000001061 -0.000000989 48 1 -0.000000378 0.000003152 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 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 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= -7.28D-12 DEPred=-2.15D-11 R= 3.38D-01 Trust test= 3.38D-01 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-6.70924522D-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: 0.58536 0.41464 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 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D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 -0.00000 0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13984 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D105 3.14140 0.00000 0.00000 -0.00000 0.00000 3.14140 D106 0.00079 -0.00000 0.00000 -0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-5.680940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701379 2.561189 2 9 0 -3.564267 -1.136307 1.728140 3 9 0 -6.998726 -1.092923 -1.443938 4 8 0 -0.864812 0.296764 -1.249730 5 7 0 -2.135894 2.031925 0.742691 6 7 0 1.551023 -1.019909 0.226952 7 7 0 -1.833864 2.740146 -0.365687 8 7 0 -3.515693 3.729788 0.759775 9 7 0 8.659678 0.910914 -1.678110 10 6 0 -1.554963 -0.206875 -0.135089 11 6 0 -0.884063 -1.560071 0.255039 12 6 0 -1.434259 0.798756 1.032659 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801538 -2.504380 -0.945389 15 6 0 0.479744 -1.381699 0.865172 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507831 -0.232043 -1.769785 18 6 0 2.650982 -0.965550 1.052776 19 6 0 -5.296979 -1.122475 0.166608 20 6 0 -4.838922 -0.442345 -2.115220 21 6 0 -3.140145 2.632421 1.397444 22 6 0 2.402169 -1.304277 2.359819 23 6 0 -5.712414 -0.884552 -1.134645 24 6 0 3.947838 -0.566669 0.488029 25 6 0 -2.691183 3.746062 -0.312307 26 6 0 5.110759 -0.517862 1.271256 27 6 0 4.033824 -0.223844 -0.869059 28 6 0 6.322874 -0.138906 0.720192 29 6 0 5.241080 0.156629 -1.431946 30 6 0 6.395034 0.201299 -0.638399 31 6 0 7.643433 0.592505 -1.211584 32 1 0 -1.525319 -2.012132 1.017935 33 1 0 -0.377111 1.029836 1.187024 34 1 0 -1.850470 0.392191 1.954320 35 1 0 -0.146615 -2.086704 -1.711490 36 1 0 -1.792527 -2.664952 -1.377584 37 1 0 -0.401288 -3.472326 -0.633013 38 1 0 -1.066620 1.250621 -1.305543 39 1 0 -2.801700 0.105752 -2.519909 40 1 0 -5.984012 -1.469549 0.929083 41 1 0 -5.197461 -0.269585 -3.123647 42 1 0 -3.552822 2.246288 2.319184 43 1 0 3.084785 -1.344051 3.196594 44 1 0 -2.712587 4.514158 -1.073320 45 1 0 5.075946 -0.778954 2.323690 46 1 0 3.135676 -0.260254 -1.475048 47 1 0 7.215943 -0.105031 1.334895 48 1 0 5.296547 0.420011 -2.482865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596230 4.267137 6.292363 0.000000 5 N 5.057323 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711797 3.122576 4.813838 7 N 5.913827 4.733423 6.521568 2.773213 1.349556 8 N 7.137519 4.961751 6.344005 4.780265 2.187893 9 N 9.346055 12.853734 15.787837 9.553879 11.120311 10 C 3.849573 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655245 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080693 6.375413 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388141 5.656429 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939213 3.806908 6.069620 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124973 5.859980 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128194 5.189117 6.620374 25 C 7.055329 5.363136 6.576571 4.013982 2.087973 26 C 4.698442 8.709035 12.423470 6.536547 7.700310 27 C 4.972833 8.081400 11.081649 4.940909 6.763998 28 C 6.072931 9.988310 13.529916 7.465469 8.732913 29 C 6.289789 9.444150 12.303429 6.110218 7.916156 30 C 6.761423 10.323632 13.480234 7.286166 8.833762 31 C 8.185746 11.715089 14.740674 8.513469 10.076029 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258783 3.891394 7.434638 2.590950 2.072422 34 H 3.393678 2.307502 6.344939 3.353590 2.058698 35 H 4.382843 4.941119 6.928969 2.531788 5.190698 36 H 4.786445 3.888617 5.438767 3.106245 5.164699 37 H 3.829634 4.586553 7.060123 3.847237 5.932807 38 H 5.193103 4.597707 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324085 3.846816 40 H 6.933464 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844857 3.433862 6.098005 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169392 6.683887 44 H 7.989770 6.364063 7.067369 4.607798 3.129209 45 H 4.428953 8.668083 12.652719 7.015633 7.900078 46 H 4.904741 7.477775 10.168599 4.045360 6.161323 47 H 6.771440 10.836564 14.517392 8.493547 9.611148 48 H 7.113939 9.933213 12.431495 6.284756 8.260972 6 7 8 9 10 6 N 0.000000 7 N 5.093790 0.000000 8 N 6.965280 2.252688 0.000000 9 N 7.608568 10.732332 12.732988 0.000000 10 C 3.230982 2.969157 4.488046 10.390825 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587285 2.425707 3.605244 10.452196 1.545800 13 C 4.669465 3.409326 4.386217 11.829869 1.533406 14 C 3.018705 5.376505 7.009926 10.085421 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296010 4.660025 12.929102 2.574573 17 C 5.495425 3.688844 4.700515 12.221417 2.546873 18 C 1.376535 5.988160 7.756283 6.861725 4.435829 19 C 6.849036 5.215011 5.202814 14.224131 3.864198 20 C 6.830136 4.713756 5.236719 13.573304 3.841973 21 C 6.059424 2.196954 1.323584 12.314967 3.594866 22 C 2.313965 6.459854 7.932405 7.769708 4.804971 23 C 7.391196 5.364036 5.450370 14.494001 4.329291 24 C 2.453225 6.715053 8.616130 5.392294 5.549644 25 C 6.403249 1.322767 1.352569 11.779029 4.116809 26 C 3.743574 7.843595 9.629113 4.830630 6.819557 27 C 2.828297 6.593056 8.676377 4.831227 5.636802 28 C 4.877501 8.717823 10.571933 3.509220 7.924420 29 C 4.213396 7.606990 9.708356 3.509466 6.928215 30 C 5.069973 8.615966 10.612617 2.590977 7.976364 31 C 6.464265 9.754335 11.758184 1.162663 9.295608 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973364 2.730970 4.162088 9.480859 2.159808 34 H 4.067920 3.300848 3.916562 11.132242 2.193589 35 H 2.788832 5.287389 7.161663 9.302560 2.828823 36 H 4.057096 5.499157 6.959188 11.051051 2.764484 37 H 3.250447 6.381109 7.969305 10.119591 3.498866 38 H 3.788919 1.921114 4.050897 9.739357 1.932030 39 H 5.268639 3.537996 4.939610 11.520421 2.709143 40 H 7.581024 6.051586 5.757983 15.063257 4.726869 41 H 7.571759 5.289482 5.822739 13.982255 4.712028 42 H 6.410516 3.226026 2.152651 12.919239 4.004111 43 H 3.358015 7.318717 8.674575 7.741255 5.824134 44 H 7.105982 2.102384 2.149524 11.944770 4.950609 45 H 4.108461 8.207453 9.828064 5.631447 7.095196 46 H 2.446427 5.910110 8.071900 5.650439 4.878568 47 H 5.844302 9.637739 11.410724 3.492092 8.893819 48 H 4.842048 7.791548 9.956149 3.492745 7.269678 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672382 4.449985 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431396 22 C 3.910863 4.571901 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579245 7.045054 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680394 8.326421 6.619292 4.728364 27 C 5.218689 5.878960 7.078329 5.346718 4.120640 28 C 7.360436 7.819843 9.434185 7.689400 5.975594 29 C 6.581061 7.144701 8.348186 6.620494 5.505772 30 C 7.542275 8.027902 9.448898 7.694517 6.305337 31 C 8.916432 9.353269 10.749421 8.998838 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615873 43 H 4.944812 5.449403 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821927 8.582117 6.943255 4.859594 46 H 4.565198 5.319248 6.248918 4.562707 3.713252 47 H 8.300201 8.702538 10.410467 8.673902 6.872184 48 H 7.043918 7.603032 8.609027 6.935599 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286221 6.826517 4.501792 4.967781 22 C 6.654403 7.289130 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797225 1.469654 9.267086 9.165126 25 C 4.877422 4.314682 7.252687 5.542760 5.040440 26 C 9.117273 9.143835 2.509713 10.483645 10.510475 27 C 8.133893 7.595258 2.481095 9.431014 8.962494 28 C 10.316540 10.141569 3.778457 11.674538 11.520301 29 C 9.454939 8.764055 3.760550 10.735090 10.120873 30 C 10.473384 9.976701 4.270777 11.794218 11.348879 31 C 11.819981 11.195631 5.699072 13.126112 12.557733 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787412 4.167559 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342227 4.128553 3.842475 37 H 4.527344 4.630583 4.294434 5.488988 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781612 7.099780 4.361677 5.342915 43 H 7.572969 8.328510 2.219776 8.915373 9.581941 44 H 5.763278 4.862500 7.957094 6.323617 5.493067 45 H 9.229242 9.525591 2.744174 10.600404 10.868387 46 H 7.384669 6.650102 2.668757 8.634125 8.002324 47 H 11.240553 11.164879 4.653918 12.608462 12.543399 48 H 9.804385 8.857242 4.628126 11.028225 10.178730 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829477 2.537077 9.800744 0.000000 25 C 2.089262 7.654307 5.589871 7.957185 0.000000 26 C 8.832758 3.023223 11.093416 1.402930 9.031003 27 C 8.047429 3.775618 9.772217 1.402359 7.829167 28 C 9.883706 4.406631 12.200186 2.424391 9.869764 29 C 9.185854 4.956929 11.006883 2.425270 8.778292 30 C 10.048614 5.215270 12.166167 2.801318 9.758638 31 C 11.280684 6.619936 13.437494 4.229632 10.842412 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814175 6.125396 4.662897 3.870505 34 H 2.644239 4.596452 5.107483 6.057211 4.134350 35 H 6.395063 4.866626 5.723289 4.890086 6.515651 36 H 6.130172 5.780579 4.312117 6.390235 6.560754 37 H 6.992283 4.638626 5.929272 5.349250 7.579683 38 H 3.676278 5.656402 5.115816 5.627098 3.138941 39 H 4.673784 7.271876 3.372226 7.419981 4.258824 40 H 5.013293 8.508958 2.162165 9.982554 6.291771 41 H 5.752778 9.428328 2.144642 9.837122 5.505496 42 H 1.081205 6.933260 5.137599 8.217406 3.149046 43 H 7.602567 1.080620 9.816388 2.947119 8.460700 44 H 3.135031 8.473568 6.176471 8.521377 1.081467 45 H 8.944247 2.725133 11.329604 2.165027 9.367633 46 H 7.483629 4.041562 8.876616 2.146432 7.166227 47 H 10.711961 5.065677 13.185169 3.407463 10.756177 48 H 9.546168 5.899338 11.167667 3.408630 8.920637 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702560 5.025490 6.817162 6.259838 7.062620 34 H 7.053615 6.555600 8.283036 7.862084 8.645633 35 H 6.244840 4.653602 7.180618 5.842769 7.012821 36 H 7.699462 6.337505 8.754502 7.578648 8.706202 37 H 6.537412 5.502597 7.626087 6.756029 7.725642 38 H 6.922965 5.327203 7.787105 6.403114 7.564552 39 H 8.795956 7.039768 9.685864 8.116192 9.387712 40 H 11.140769 10.253884 12.380375 11.585405 12.589262 41 H 11.208756 9.502731 12.145381 10.583320 11.865249 42 H 9.154033 8.592069 10.284712 9.786234 10.577766 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592862 8.246481 10.320234 9.076204 10.086559 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382941 3.255847 0.000000 34 H 10.009858 2.600636 1.779359 0.000000 35 H 8.253055 3.058782 4.262316 4.741962 0.000000 36 H 9.983783 2.497216 4.715090 4.522285 1.776201 37 H 9.031895 2.474114 4.856190 4.871233 1.774238 38 H 8.735386 4.031689 2.595585 3.460929 3.485533 39 H 10.538000 4.316355 4.524811 4.583187 3.536931 40 H 13.947823 4.492464 6.144168 4.647942 6.436514 41 H 13.011062 5.802913 6.595919 6.117683 5.550419 42 H 11.855693 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653863 5.377223 5.923071 44 H 11.074548 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856583 7.034433 6.728152 46 H 4.595267 5.568565 4.592454 6.086698 3.763676 47 H 2.674669 8.952495 7.678820 9.101141 8.210649 48 H 2.674656 8.044176 6.784568 8.412445 6.042073 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703721 2.407470 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344426 4.653011 43 H 6.815868 5.598942 6.650995 8.332529 9.348821 44 H 7.244219 8.325857 3.662487 4.640540 7.107503 45 H 8.026976 6.782067 7.417656 9.289804 11.168909 46 H 5.484456 4.851448 4.468866 6.039713 9.508467 47 H 9.750040 8.557660 8.798327 10.735787 13.276499 48 H 7.809840 7.144058 6.524254 8.104427 11.935780 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473563 7.597251 0.000000 44 H 5.767377 4.166331 9.282257 0.000000 45 H 11.639408 9.143727 2.246334 10.010892 0.000000 46 H 8.494653 8.087951 4.795982 7.560328 4.296988 47 H 13.190841 11.066338 4.697612 11.212142 2.451832 48 H 10.536145 10.232609 6.345081 9.104673 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964979952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2408. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1445 723. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000448 -0.000002901 -0.000001901 2 9 0.000000312 -0.000002226 -0.000000703 3 9 -0.000000133 0.000001161 -0.000000193 4 8 -0.000000188 0.000001363 0.000000567 5 7 -0.000000021 -0.000001010 0.000002678 6 7 0.000000133 -0.000000160 -0.000001265 7 7 -0.000000253 0.000000281 0.000003496 8 7 -0.000000169 -0.000001092 0.000004828 9 7 -0.000000331 0.000002461 -0.000000009 10 6 -0.000000021 0.000000050 0.000000070 11 6 0.000000138 -0.000000374 -0.000001549 12 6 0.000000080 -0.000001288 0.000001209 13 6 -0.000000043 0.000000309 0.000000017 14 6 0.000000031 0.000001006 -0.000002641 15 6 0.000000222 -0.000000979 -0.000001529 16 6 0.000000130 -0.000000800 -0.000000401 17 6 -0.000000232 0.000001764 0.000000316 18 6 0.000000225 -0.000001053 -0.000001370 19 6 0.000000095 -0.000000563 -0.000000444 20 6 -0.000000245 0.000002073 0.000000252 21 6 0.000000019 -0.000001832 0.000003539 22 6 0.000000395 -0.000002538 -0.000001745 23 6 -0.000000106 0.000000890 -0.000000130 24 6 0.000000092 -0.000000319 -0.000001068 25 6 -0.000000266 0.000000131 0.000004736 26 6 0.000000149 -0.000001155 -0.000001179 27 6 -0.000000143 0.000001233 -0.000000638 28 6 0.000000089 -0.000000475 -0.000000771 29 6 -0.000000345 0.000001969 -0.000000501 30 6 -0.000000180 0.000001107 -0.000000484 31 6 0.000000041 0.000001943 -0.000000365 32 1 0.000000265 -0.000001281 -0.000001980 33 1 0.000000090 -0.000001404 0.000001334 34 1 0.000000234 -0.000002375 0.000000810 35 1 -0.000000097 0.000001919 -0.000002253 36 1 -0.000000011 0.000001430 -0.000002688 37 1 0.000000142 0.000000670 -0.000003796 38 1 -0.000000263 0.000001385 0.000001683 39 1 -0.000000359 0.000002664 0.000000612 40 1 0.000000215 -0.000001478 -0.000000753 41 1 -0.000000408 0.000003194 0.000000503 42 1 0.000000152 -0.000002912 0.000003173 43 1 0.000000514 -0.000003460 -0.000001847 44 1 -0.000000451 0.000001020 0.000005627 45 1 0.000000371 -0.000002354 -0.000001495 46 1 -0.000000174 0.000001894 -0.000000609 47 1 0.000000216 -0.000001081 -0.000000992 48 1 -0.000000357 0.000003196 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000035 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= 4.09D-12 DEPred=-5.68D-12 R=-7.20D-01 Trust test=-7.20D-01 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.66716303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29358 0.70642 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 0.00000 -0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 -0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 -0.00000 0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 -0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14154 0.00000 0.00000 -0.00000 -0.00000 3.14154 A85 3.14162 -0.00000 -0.00000 0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12440 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 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3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13985 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.103821D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701380 2.561192 2 9 0 -3.564268 -1.136302 1.728143 3 9 0 -6.998726 -1.092924 -1.443936 4 8 0 -0.864811 0.296758 -1.249732 5 7 0 -2.135892 2.031926 0.742685 6 7 0 1.551022 -1.019910 0.226955 7 7 0 -1.833859 2.740144 -0.365694 8 7 0 -3.515690 3.729790 0.759763 9 7 0 8.659672 0.910925 -1.678110 10 6 0 -1.554962 -0.206877 -0.135089 11 6 0 -0.884064 -1.560072 0.255043 12 6 0 -1.434257 0.798757 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801539 -2.504384 -0.945383 15 6 0 0.479743 -1.381700 0.865175 16 6 0 -3.962326 -0.899073 0.459796 17 6 0 -3.507831 -0.232048 -1.769785 18 6 0 2.650982 -0.965551 1.052778 19 6 0 -5.296979 -1.122472 0.166610 20 6 0 -4.838922 -0.442349 -2.115220 21 6 0 -3.140142 2.632424 1.397436 22 6 0 2.402169 -1.304279 2.359822 23 6 0 -5.712413 -0.884553 -1.134643 24 6 0 3.947837 -0.566669 0.488031 25 6 0 -2.691178 3.746061 -0.312318 26 6 0 5.110763 -0.517885 1.271251 27 6 0 4.033817 -0.223820 -0.869052 28 6 0 6.322877 -0.138926 0.720186 29 6 0 5.241072 0.156656 -1.431939 30 6 0 6.395031 0.201304 -0.638398 31 6 0 7.643428 0.592513 -1.211584 32 1 0 -1.525320 -2.012131 1.017940 33 1 0 -0.377110 1.029836 1.187021 34 1 0 -1.850469 0.392195 1.954318 35 1 0 -0.146616 -2.086711 -1.711485 36 1 0 -1.792529 -2.664957 -1.377578 37 1 0 -0.401290 -3.472330 -0.633004 38 1 0 -1.066617 1.250616 -1.305547 39 1 0 -2.801699 0.105745 -2.519909 40 1 0 -5.984013 -1.469544 0.929086 41 1 0 -5.197460 -0.269592 -3.123647 42 1 0 -3.552821 2.246294 2.319176 43 1 0 3.084786 -1.344052 3.196596 44 1 0 -2.712580 4.514155 -1.073333 45 1 0 5.075955 -0.778999 2.323680 46 1 0 3.135664 -0.260212 -1.475035 47 1 0 7.215951 -0.105069 1.334884 48 1 0 5.296533 0.420058 -2.482853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596232 4.267137 6.292363 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813835 7 N 5.913831 4.733424 6.521569 2.773213 1.349556 8 N 7.137524 4.961750 6.344005 4.780264 2.187893 9 N 9.346055 12.853731 15.787833 9.553873 11.120301 10 C 3.849575 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656429 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806907 6.069619 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124974 5.859982 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128193 5.189115 6.620370 25 C 7.055333 5.363136 6.576572 4.013982 2.087973 26 C 4.698443 8.709038 12.423471 6.536550 7.700320 27 C 4.972833 8.081394 11.081644 4.940898 6.763977 28 C 6.072931 9.988311 13.529916 7.465471 8.732919 29 C 6.289789 9.444144 12.303423 6.110207 7.916136 30 C 6.761423 10.323630 13.480231 7.286161 8.833754 31 C 8.185746 11.715086 14.740670 8.513464 10.076020 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344939 3.353590 2.058698 35 H 4.382841 4.941119 6.928968 2.531788 5.190698 36 H 4.786444 3.888617 5.438766 3.106246 5.164699 37 H 3.829631 4.586553 7.060123 3.847237 5.932807 38 H 5.193105 4.597707 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844861 3.433861 6.098003 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169393 6.683890 44 H 7.989774 6.364063 7.067370 4.607798 3.129209 45 H 4.428954 8.668090 12.652723 7.015642 7.900100 46 H 4.904740 7.477765 10.168591 4.045341 6.161289 47 H 6.771440 10.836568 14.517394 8.493552 9.611160 48 H 7.113938 9.933204 12.431486 6.284740 8.260942 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732320 12.732975 0.000000 10 C 3.230980 2.969158 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046184 1.559950 12 C 3.587282 2.425707 3.605244 10.452189 1.545800 13 C 4.669464 3.409327 4.386216 11.829865 1.533406 14 C 3.018706 5.376505 7.009926 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519586 4.296010 4.660025 12.929098 2.574573 17 C 5.495424 3.688845 4.700514 12.221412 2.546873 18 C 1.376535 5.988158 7.756282 6.861725 4.435829 19 C 6.849035 5.215012 5.202814 14.224128 3.864198 20 C 6.830135 4.713757 5.236718 13.573299 3.841973 21 C 6.059422 2.196954 1.323584 12.314957 3.594865 22 C 2.313965 6.459856 7.932407 7.769708 4.804972 23 C 7.391195 5.364037 5.450369 14.493997 4.329291 24 C 2.453225 6.715049 8.616126 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779015 4.116809 26 C 3.743573 7.843604 9.629125 4.830630 6.819561 27 C 2.828297 6.593033 8.676354 4.831228 5.636793 28 C 4.877500 8.717828 10.571940 3.509220 7.924422 29 C 4.213396 7.606966 9.708332 3.509466 6.928207 30 C 5.069973 8.615957 10.612608 2.590977 7.976360 31 C 6.464265 9.754324 11.758173 1.162663 9.295604 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973361 2.730970 4.162088 9.480851 2.159808 34 H 4.067919 3.300848 3.916562 11.132236 2.193589 35 H 2.788833 5.287389 7.161662 9.302562 2.828823 36 H 4.057097 5.499158 6.959188 11.051052 2.764484 37 H 3.250449 6.381109 7.969304 10.119596 3.498866 38 H 3.788916 1.921114 4.050896 9.739348 1.932030 39 H 5.268638 3.537997 4.939609 11.520416 2.709143 40 H 7.581023 6.051587 5.757983 15.063254 4.726869 41 H 7.571758 5.289483 5.822738 13.982250 4.712028 42 H 6.410514 3.226026 2.152651 12.919230 4.004111 43 H 3.358015 7.318718 8.674578 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944754 4.950609 45 H 4.108460 8.207474 9.828091 5.631447 7.095205 46 H 2.446427 5.910071 8.071861 5.650440 4.878553 47 H 5.844301 9.637752 11.410741 3.492092 8.893823 48 H 4.842048 7.791512 9.956112 3.492745 7.269665 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449985 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744296 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571903 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579242 7.045053 5.325974 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680402 8.326424 6.619288 4.728364 27 C 5.218689 5.878945 7.078322 5.346725 4.120640 28 C 7.360436 7.819848 9.434187 7.689397 5.975594 29 C 6.581060 7.144686 8.348179 6.620500 5.505771 30 C 7.542275 8.027897 9.448895 7.694519 6.305336 31 C 8.916431 9.353263 10.749417 8.998840 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919242 6.387162 5.615874 43 H 4.944812 5.449405 7.188715 5.797058 3.496168 44 H 6.481071 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821944 8.582124 6.943247 4.859594 46 H 4.565197 5.319221 6.248905 4.562720 3.713252 47 H 8.300201 8.702548 10.410471 8.673897 6.872184 48 H 7.043918 7.603010 8.609016 6.935609 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745213 4.286220 6.826517 4.501791 4.967779 22 C 6.654404 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267085 9.165124 25 C 4.877422 4.314682 7.252686 5.542760 5.040440 26 C 9.117276 9.143838 2.509713 10.483647 10.510477 27 C 8.133887 7.595251 2.481095 9.431009 8.962487 28 C 10.316542 10.141570 3.778457 11.674539 11.520301 29 C 9.454933 8.764047 3.760550 10.735084 10.120867 30 C 10.473381 9.976698 4.270777 11.794216 11.348876 31 C 11.819978 11.195627 5.699072 13.126109 12.557729 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628902 5.466149 5.742812 34 H 2.891524 4.123769 4.787411 4.167559 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342227 4.128553 3.842475 37 H 4.527344 4.630582 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781611 7.099781 4.361675 5.342913 43 H 7.572970 8.328511 2.219776 8.915374 9.581941 44 H 5.763279 4.862500 7.957093 6.323618 5.493068 45 H 9.229248 9.525597 2.744174 10.600410 10.868392 46 H 7.384659 6.650090 2.668757 8.634116 8.002314 47 H 11.240556 11.164882 4.653918 12.608465 12.543402 48 H 9.804375 8.857230 4.628126 11.028217 10.178720 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039556 8.844993 0.000000 24 C 7.829474 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957181 0.000000 26 C 8.832769 3.023224 11.093418 1.402930 9.031014 27 C 8.047409 3.775618 9.772211 1.402359 7.829142 28 C 9.883713 4.406631 12.200187 2.424391 9.869771 29 C 9.185833 4.956929 11.006877 2.425270 8.778266 30 C 10.048607 5.215271 12.166164 2.801318 9.758628 31 C 11.280674 6.619936 13.437490 4.229632 10.842400 32 H 4.931892 4.210329 4.841157 5.685562 6.023751 33 H 3.201080 3.814177 6.125396 4.662895 3.870505 34 H 2.644239 4.596454 5.107483 6.057209 4.134350 35 H 6.395063 4.866626 5.723289 4.890087 6.515650 36 H 6.130172 5.780578 4.312117 6.390235 6.560754 37 H 6.992283 4.638624 5.929272 5.349252 7.579683 38 H 3.676277 5.656403 5.115816 5.627095 3.138940 39 H 4.673783 7.271877 3.372226 7.419979 4.258824 40 H 5.013292 8.508958 2.162165 9.982553 6.291771 41 H 5.752777 9.428328 2.144642 9.837120 5.505496 42 H 1.081205 6.933263 5.137597 8.217404 3.149046 43 H 7.602570 1.080620 9.816389 2.947119 8.460702 44 H 3.135031 8.473570 6.176472 8.521373 1.081467 45 H 8.944271 2.725134 11.329609 2.165027 9.367658 46 H 7.483594 4.041561 8.876607 2.146432 7.166187 47 H 10.711977 5.065678 13.185172 3.407463 10.756193 48 H 9.546136 5.899337 11.167658 3.408630 8.920597 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702568 5.025472 6.817167 6.259821 7.062614 34 H 7.053622 6.555587 8.283040 7.862071 8.645628 35 H 6.244835 4.653609 7.180615 5.842775 7.012822 36 H 7.699458 6.337511 8.754499 7.578653 8.706203 37 H 6.537405 5.502610 7.626082 6.756041 7.725646 38 H 6.922970 5.327187 7.787108 6.403098 7.564545 39 H 8.795958 7.039760 9.685865 8.116183 9.387708 40 H 11.140772 10.253879 12.380376 11.585400 12.589260 41 H 11.208758 9.502724 12.145382 10.583313 11.865246 42 H 9.154044 8.592051 10.284720 9.786215 10.577759 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592873 8.246455 10.320241 9.076176 10.086547 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382934 3.255847 0.000000 34 H 10.009853 2.600636 1.779359 0.000000 35 H 8.253056 3.058782 4.262316 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522285 1.776201 37 H 9.031899 2.474114 4.856190 4.871233 1.774238 38 H 8.735378 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316355 4.524811 4.583187 3.536931 40 H 13.947821 4.492464 6.144168 4.647942 6.436514 41 H 13.011058 5.802913 6.595920 6.117683 5.550419 42 H 11.855685 4.892663 3.584227 2.543385 6.828132 43 H 6.630502 5.142562 4.653865 5.377225 5.923070 44 H 11.074534 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856603 7.034449 6.728144 46 H 4.595268 5.568565 4.592423 6.086676 3.763691 47 H 2.674670 8.952494 7.678831 9.101150 8.210643 48 H 2.674656 8.044177 6.784544 8.412426 6.042084 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703721 2.407471 0.000000 40 H 4.931353 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394138 7.165903 4.506795 5.344425 4.653009 43 H 6.815867 5.598940 6.650995 8.332530 9.348821 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026968 6.782052 7.417669 9.289810 11.168914 46 H 5.484467 4.851470 4.468836 6.039700 9.508459 47 H 9.750035 8.557651 8.798335 10.735790 13.276502 48 H 7.809849 7.144076 6.524229 8.104415 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473564 7.597255 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639413 9.143752 2.246335 10.010917 0.000000 46 H 8.494644 8.087920 4.795981 7.560285 4.296988 47 H 13.190843 11.066354 4.697614 11.212158 2.451832 48 H 10.536135 10.232580 6.345081 9.104630 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966687062 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2221 2074. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2481 999. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000002893 -0.000001947 2 9 0.000000309 -0.000002230 -0.000000702 3 9 -0.000000121 0.000001162 -0.000000190 4 8 -0.000000194 0.000001345 0.000000566 5 7 -0.000000062 -0.000001018 0.000002756 6 7 0.000000075 -0.000000173 -0.000001287 7 7 -0.000000215 0.000000274 0.000003437 8 7 -0.000000120 -0.000001150 0.000004836 9 7 -0.000000301 0.000002470 -0.000000022 10 6 0.000000000 0.000000027 0.000000069 11 6 0.000000149 -0.000000373 -0.000001542 12 6 0.000000091 -0.000001301 0.000001205 13 6 -0.000000030 0.000000323 0.000000016 14 6 0.000000032 0.000001003 -0.000002635 15 6 0.000000203 -0.000000981 -0.000001511 16 6 0.000000108 -0.000000810 -0.000000381 17 6 -0.000000236 0.000001765 0.000000303 18 6 0.000000232 -0.000001044 -0.000001334 19 6 0.000000094 -0.000000560 -0.000000461 20 6 -0.000000262 0.000002068 0.000000262 21 6 -0.000000001 -0.000001797 0.000003525 22 6 0.000000380 -0.000002558 -0.000001705 23 6 -0.000000104 0.000000893 -0.000000126 24 6 0.000000098 -0.000000316 -0.000001085 25 6 -0.000000327 0.000000186 0.000004763 26 6 0.000000211 -0.000001135 -0.000001164 27 6 -0.000000099 0.000001246 -0.000000705 28 6 0.000000107 -0.000000422 -0.000000924 29 6 -0.000000199 0.000001963 -0.000000414 30 6 -0.000000122 0.000001127 -0.000000530 31 6 -0.000000199 0.000001868 -0.000000256 32 1 0.000000267 -0.000001280 -0.000001987 33 1 0.000000091 -0.000001397 0.000001333 34 1 0.000000232 -0.000002375 0.000000810 35 1 -0.000000096 0.000001921 -0.000002256 36 1 -0.000000014 0.000001430 -0.000002690 37 1 0.000000141 0.000000675 -0.000003800 38 1 -0.000000270 0.000001397 0.000001682 39 1 -0.000000351 0.000002666 0.000000609 40 1 0.000000219 -0.000001478 -0.000000756 41 1 -0.000000406 0.000003196 0.000000505 42 1 0.000000166 -0.000002904 0.000003150 43 1 0.000000524 -0.000003461 -0.000001843 44 1 -0.000000444 0.000001014 0.000005626 45 1 0.000000359 -0.000002332 -0.000001470 46 1 -0.000000190 0.000001866 -0.000000614 47 1 0.000000184 -0.000001061 -0.000000986 48 1 -0.000000369 0.000003160 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005626 RMS 0.000001524 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 0.000000005 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= -5.55D-11 DEPred=-1.10D-11 R= 5.03D+00 Trust test= 5.03D+00 RLast= 4.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-3.34107292D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98647 0.01353 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 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D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.725119D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701386 2.561190 2 9 0 -3.564267 -1.136299 1.728144 3 9 0 -6.998727 -1.092921 -1.443933 4 8 0 -0.864811 0.296756 -1.249734 5 7 0 -2.135889 2.031926 0.742683 6 7 0 1.551021 -1.019911 0.226955 7 7 0 -1.833858 2.740143 -0.365697 8 7 0 -3.515684 3.729791 0.759762 9 7 0 8.659670 0.910933 -1.678106 10 6 0 -1.554962 -0.206878 -0.135090 11 6 0 -0.884065 -1.560074 0.255042 12 6 0 -1.434255 0.798756 1.032655 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801541 -2.504387 -0.945384 15 6 0 0.479743 -1.381703 0.865174 16 6 0 -3.962326 -0.899071 0.459797 17 6 0 -3.507831 -0.232049 -1.769785 18 6 0 2.650981 -0.965553 1.052778 19 6 0 -5.296979 -1.122470 0.166613 20 6 0 -4.838923 -0.442350 -2.115219 21 6 0 -3.140137 2.632426 1.397435 22 6 0 2.402169 -1.304284 2.359821 23 6 0 -5.712414 -0.884551 -1.134641 24 6 0 3.947837 -0.566669 0.488031 25 6 0 -2.691175 3.746061 -0.312320 26 6 0 5.110762 -0.517885 1.271252 27 6 0 4.033816 -0.223819 -0.869051 28 6 0 6.322876 -0.138924 0.720188 29 6 0 5.241070 0.156660 -1.431937 30 6 0 6.395029 0.201308 -0.638396 31 6 0 7.643426 0.592519 -1.211581 32 1 0 -1.525321 -2.012132 1.017939 33 1 0 -0.377107 1.029835 1.187018 34 1 0 -1.850466 0.392195 1.954317 35 1 0 -0.146617 -2.086714 -1.711486 36 1 0 -1.792530 -2.664958 -1.377578 37 1 0 -0.401292 -3.472333 -0.633004 38 1 0 -1.066617 1.250613 -1.305550 39 1 0 -2.801700 0.105742 -2.519910 40 1 0 -5.984013 -1.469540 0.929089 41 1 0 -5.197462 -0.269593 -3.123646 42 1 0 -3.552815 2.246297 2.319176 43 1 0 3.084785 -1.344058 3.196595 44 1 0 -2.712578 4.514154 -1.073336 45 1 0 5.075954 -0.779000 2.323681 46 1 0 3.135663 -0.260211 -1.475035 47 1 0 7.215949 -0.105067 1.334886 48 1 0 5.296532 0.420062 -2.482851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596234 4.267138 6.292363 0.000000 5 N 5.057329 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711796 3.122574 4.813833 7 N 5.913834 4.733422 6.521568 2.773213 1.349556 8 N 7.137526 4.961749 6.344006 4.780265 2.187893 9 N 9.346055 12.853728 15.787833 9.553872 11.120294 10 C 3.849576 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655250 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080695 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254165 9.968283 4.388141 5.656427 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939219 3.806907 6.069621 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124975 5.859983 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128193 5.189115 6.620367 25 C 7.055336 5.363135 6.576572 4.013982 2.087973 26 C 4.698443 8.709036 12.423471 6.536550 7.700316 27 C 4.972833 8.081393 11.081644 4.940897 6.763972 28 C 6.072931 9.988309 13.529916 7.465471 8.732914 29 C 6.289789 9.444142 12.303424 6.110206 7.916130 30 C 6.761423 10.323628 13.480231 7.286160 8.833748 31 C 8.185746 11.715084 14.740670 8.513462 10.076013 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258790 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058698 35 H 4.382840 4.941121 6.928970 2.531787 5.190698 36 H 4.786443 3.888620 5.438768 3.106244 5.164700 37 H 3.829629 4.586555 7.060124 3.847237 5.932807 38 H 5.193108 4.597706 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846817 40 H 6.933465 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442308 42 H 5.844862 3.433861 6.098006 4.874751 2.130485 43 H 2.445343 6.812445 11.102918 6.169394 6.683890 44 H 7.989777 6.364062 7.067369 4.607798 3.129209 45 H 4.428954 8.668088 12.652722 7.015642 7.900097 46 H 4.904740 7.477764 10.168591 4.045339 6.161284 47 H 6.771440 10.836565 14.517394 8.493551 9.611156 48 H 7.113938 9.933202 12.431487 6.284738 8.260935 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965275 2.252688 0.000000 9 N 7.608568 10.732313 12.732966 0.000000 10 C 3.230979 2.969157 4.488046 10.390818 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587280 2.425707 3.605244 10.452183 1.545800 13 C 4.669464 3.409326 4.386217 11.829864 1.533406 14 C 3.018707 5.376504 7.009927 10.085425 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660025 12.929097 2.574573 17 C 5.495424 3.688845 4.700516 12.221412 2.546873 18 C 1.376535 5.988158 7.756280 6.861725 4.435828 19 C 6.849035 5.215011 5.202814 14.224127 3.864199 20 C 6.830135 4.713756 5.236720 13.573299 3.841973 21 C 6.059419 2.196954 1.323584 12.314948 3.594866 22 C 2.313965 6.459857 7.932407 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493997 4.329291 24 C 2.453225 6.715046 8.616122 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779007 4.116809 26 C 3.743573 7.843602 9.629120 4.830630 6.819560 27 C 2.828297 6.593029 8.676348 4.831228 5.636792 28 C 4.877500 8.717825 10.571934 3.509220 7.924420 29 C 4.213396 7.606961 9.708324 3.509466 6.928205 30 C 5.069973 8.615952 10.612600 2.590977 7.976358 31 C 6.464265 9.754318 11.758164 1.162663 9.295602 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973358 2.730970 4.162088 9.480844 2.159808 34 H 4.067916 3.300848 3.916562 11.132230 2.193589 35 H 2.788834 5.287388 7.161663 9.302564 2.828823 36 H 4.057098 5.499157 6.959189 11.051054 2.764484 37 H 3.250451 6.381108 7.969305 10.119600 3.498866 38 H 3.788916 1.921114 4.050897 9.739345 1.932030 39 H 5.268638 3.537997 4.939611 11.520416 2.709143 40 H 7.581022 6.051586 5.757983 15.063253 4.726869 41 H 7.571759 5.289482 5.822741 13.982251 4.712028 42 H 6.410510 3.226026 2.152651 12.919220 4.004111 43 H 3.358015 7.318721 8.674578 7.741256 5.824136 44 H 7.105977 2.102384 2.149524 11.944747 4.950609 45 H 4.108460 8.207473 9.828086 5.631447 7.095204 46 H 2.446427 5.910067 8.071856 5.650440 4.878551 47 H 5.844301 9.637749 11.410734 3.492092 8.893822 48 H 4.842048 7.791506 9.956104 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449983 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571903 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579239 7.045052 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680398 8.326423 6.619289 4.728364 27 C 5.218689 5.878940 7.078321 5.346727 4.120640 28 C 7.360436 7.819843 9.434186 7.689398 5.975594 29 C 6.581060 7.144681 8.348178 6.620502 5.505771 30 C 7.542275 8.027892 9.448894 7.694521 6.305336 31 C 8.916431 9.353257 10.749416 8.998842 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145096 5.084899 3.426300 5.607368 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615873 43 H 4.944812 5.449405 7.188716 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821941 8.582123 6.943248 4.859594 46 H 4.565197 5.319217 6.248905 4.562722 3.713251 47 H 8.300201 8.702544 10.410470 8.673898 6.872184 48 H 7.043918 7.603005 8.609015 6.935611 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286222 6.826514 4.501792 4.967782 22 C 6.654404 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797223 1.469654 9.267084 9.165124 25 C 4.877421 4.314683 7.252684 5.542759 5.040441 26 C 9.117275 9.143838 2.509713 10.483646 10.510477 27 C 8.133886 7.595251 2.481095 9.431008 8.962488 28 C 10.316540 10.141570 3.778457 11.674538 11.520301 29 C 9.454932 8.764047 3.760550 10.735084 10.120867 30 C 10.473380 9.976697 4.270777 11.794215 11.348876 31 C 11.819976 11.195627 5.699072 13.126108 12.557729 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628900 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548033 3.839394 4.089585 5.566261 4.988454 36 H 3.346987 3.002521 5.342228 4.128555 3.842475 37 H 4.527345 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781614 7.099777 4.361677 5.342916 43 H 7.572969 8.328511 2.219775 8.915373 9.581941 44 H 5.763278 4.862501 7.957092 6.323617 5.493068 45 H 9.229247 9.525597 2.744174 10.600409 10.868392 46 H 7.384658 6.650090 2.668757 8.634116 8.002314 47 H 11.240555 11.164882 4.653918 12.608464 12.543402 48 H 9.804374 8.857230 4.628126 11.028216 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829470 2.537077 9.800743 0.000000 25 C 2.089262 7.654310 5.589871 7.957178 0.000000 26 C 8.832764 3.023224 11.093418 1.402930 9.031011 27 C 8.047403 3.775618 9.772211 1.402359 7.829137 28 C 9.883706 4.406631 12.200187 2.424391 9.869766 29 C 9.185826 4.956929 11.006877 2.425270 8.778260 30 C 10.048599 5.215271 12.166164 2.801318 9.758622 31 C 11.280666 6.619936 13.437490 4.229632 10.842393 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814178 6.125396 4.662890 3.870505 34 H 2.644239 4.596453 5.107483 6.057205 4.134350 35 H 6.395063 4.866625 5.723290 4.890088 6.515651 36 H 6.130173 5.780578 4.312118 6.390236 6.560754 37 H 6.992284 4.638624 5.929272 5.349254 7.579683 38 H 3.676278 5.656405 5.115815 5.627095 3.138941 39 H 4.673785 7.271877 3.372226 7.419979 4.258825 40 H 5.013292 8.508957 2.162165 9.982552 6.291770 41 H 5.752780 9.428329 2.144642 9.837121 5.505497 42 H 1.081205 6.933261 5.137600 8.217399 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460704 44 H 3.135031 8.473572 6.176471 8.521370 1.081467 45 H 8.944267 2.725134 11.329608 2.165027 9.367655 46 H 7.483589 4.041561 8.876607 2.146432 7.166182 47 H 10.711970 5.065678 13.185171 3.407463 10.756188 48 H 9.546128 5.899337 11.167658 3.408630 8.920590 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515956 8.388964 33 H 5.702564 5.025466 6.817162 6.259814 7.062607 34 H 7.053618 6.555582 8.283035 7.862066 8.645623 35 H 6.244836 4.653611 7.180616 5.842777 7.012824 36 H 7.699459 6.337513 8.754500 7.578655 8.706205 37 H 6.537408 5.502613 7.626085 6.756044 7.725649 38 H 6.922970 5.327185 7.787107 6.403095 7.564543 39 H 8.795958 7.039761 9.685865 8.116184 9.387708 40 H 11.140770 10.253879 12.380375 11.585399 12.589259 41 H 11.208758 9.502725 12.145382 10.583314 11.865246 42 H 9.154038 8.592045 10.284712 9.786207 10.577751 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592870 8.246451 10.320237 9.076170 10.086542 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382928 3.255848 0.000000 34 H 10.009847 2.600636 1.779359 0.000000 35 H 8.253058 3.058782 4.262315 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522286 1.776201 37 H 9.031903 2.474114 4.856190 4.871233 1.774238 38 H 8.735375 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316354 4.524811 4.583188 3.536931 40 H 13.947819 4.492464 6.144168 4.647942 6.436516 41 H 13.011059 5.802912 6.595920 6.117683 5.550420 42 H 11.855675 4.892664 3.584227 2.543385 6.828133 43 H 6.630502 5.142562 4.653866 5.377224 5.923070 44 H 11.074527 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856600 7.034445 6.728145 46 H 4.595268 5.568565 4.592418 6.086672 3.763693 47 H 2.674670 8.952495 7.678826 9.101145 8.210645 48 H 2.674656 8.044177 6.784537 8.412420 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162297 4.703721 2.407471 0.000000 40 H 4.931356 6.133358 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165904 4.506795 5.344428 4.653011 43 H 6.815867 5.598939 6.650998 8.332531 9.348820 44 H 7.244219 8.325857 3.662486 4.640541 7.107502 45 H 8.026969 6.782054 7.417670 9.289810 11.168912 46 H 5.484468 4.851473 4.468834 6.039700 9.508459 47 H 9.750036 8.557654 8.798334 10.735790 13.276500 48 H 7.809851 7.144080 6.524226 8.104415 11.935771 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473564 7.597253 0.000000 44 H 5.767379 4.166331 9.282262 0.000000 45 H 11.639413 9.143746 2.246335 10.010915 0.000000 46 H 8.494645 8.087914 4.795981 7.560281 4.296988 47 H 13.190844 11.066346 4.697614 11.212153 2.451832 48 H 10.536136 10.232572 6.345081 9.104623 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967340134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1420 425. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000472 -0.000002871 -0.000001984 2 9 0.000000313 -0.000002230 -0.000000706 3 9 -0.000000096 0.000001164 -0.000000186 4 8 -0.000000185 0.000001337 0.000000563 5 7 -0.000000094 -0.000001073 0.000002838 6 7 0.000000021 -0.000000188 -0.000001310 7 7 -0.000000145 0.000000297 0.000003381 8 7 -0.000000077 -0.000001220 0.000004823 9 7 -0.000000317 0.000002457 -0.000000018 10 6 0.000000027 0.000000033 0.000000054 11 6 0.000000181 -0.000000387 -0.000001526 12 6 0.000000106 -0.000001324 0.000001199 13 6 -0.000000003 0.000000328 0.000000051 14 6 0.000000034 0.000001008 -0.000002634 15 6 0.000000173 -0.000000984 -0.000001500 16 6 0.000000067 -0.000000829 -0.000000345 17 6 -0.000000274 0.000001773 0.000000245 18 6 0.000000249 -0.000001050 -0.000001307 19 6 0.000000090 -0.000000558 -0.000000487 20 6 -0.000000284 0.000002063 0.000000277 21 6 -0.000000046 -0.000001717 0.000003494 22 6 0.000000372 -0.000002563 -0.000001666 23 6 -0.000000099 0.000000890 -0.000000122 24 6 0.000000099 -0.000000306 -0.000001100 25 6 -0.000000407 0.000000237 0.000004814 26 6 0.000000238 -0.000001134 -0.000001144 27 6 -0.000000092 0.000001254 -0.000000726 28 6 0.000000115 -0.000000420 -0.000000918 29 6 -0.000000201 0.000001964 -0.000000419 30 6 -0.000000153 0.000001119 -0.000000527 31 6 -0.000000153 0.000001887 -0.000000272 32 1 0.000000261 -0.000001277 -0.000001988 33 1 0.000000096 -0.000001394 0.000001332 34 1 0.000000226 -0.000002372 0.000000811 35 1 -0.000000098 0.000001921 -0.000002257 36 1 -0.000000018 0.000001430 -0.000002692 37 1 0.000000139 0.000000679 -0.000003801 38 1 -0.000000273 0.000001404 0.000001685 39 1 -0.000000340 0.000002674 0.000000608 40 1 0.000000227 -0.000001478 -0.000000760 41 1 -0.000000401 0.000003198 0.000000509 42 1 0.000000178 -0.000002910 0.000003128 43 1 0.000000528 -0.000003459 -0.000001843 44 1 -0.000000433 0.000001004 0.000005625 45 1 0.000000355 -0.000002337 -0.000001468 46 1 -0.000000195 0.000001870 -0.000000615 47 1 0.000000185 -0.000001068 -0.000000988 48 1 -0.000000370 0.000003160 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000017 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 Trust test= 0.00D+00 RLast= 8.14D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-3.01158053D-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= 4.96231681D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 -0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 -0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 -0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 -0.00000 -0.00000 3.14072 D5 -2.81055 -0.00000 0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 0.00000 0.00000 0.00000 0.00000 -0.73050 D7 1.39076 -0.00000 0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00000 -0.00000 -0.02559 D16 -0.00528 0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 0.00000 -0.00000 -0.00000 0.00514 D25 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D26 0.00781 -0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92399 -0.00000 0.00000 -0.00000 -0.00000 -0.92399 D31 1.24452 -0.00000 0.00000 -0.00000 -0.00000 1.24451 D32 -2.99043 -0.00000 0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 -0.00000 0.00000 -0.00000 -0.00000 -2.99452 D34 -0.82601 -0.00000 0.00000 -0.00000 -0.00000 -0.82602 D35 1.22223 -0.00000 0.00000 -0.00000 -0.00000 1.22222 D36 1.17262 -0.00000 0.00000 -0.00000 -0.00000 1.17262 D37 -2.94206 -0.00000 0.00000 -0.00000 -0.00000 -2.94206 D38 -0.89382 0.00000 0.00000 -0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 0.00000 -0.00000 -0.00000 1.16669 D40 -0.91782 -0.00000 0.00000 -0.00000 -0.00000 -0.91782 D41 -3.01885 -0.00000 0.00000 -0.00000 -0.00000 -3.01885 D42 -3.06528 0.00000 0.00000 -0.00000 -0.00000 -3.06528 D43 1.13340 0.00000 0.00000 -0.00000 -0.00000 1.13340 D44 -0.96763 0.00000 0.00000 -0.00000 -0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 -0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 -0.00000 0.00000 -0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04996 -0.00000 0.00000 -0.00000 -0.00000 0.04995 D50 1.12695 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98606 -0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15951 -0.00000 0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 0.00000 0.00000 -0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 0.00000 -0.00000 -0.00000 -0.97567 D56 -3.06441 0.00000 0.00000 -0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 0.00000 -0.00000 -0.00000 -1.06921 D58 3.11140 -0.00000 0.00000 -0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 0.00000 -0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02534 D63 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 D64 -1.25101 -0.00000 0.00000 -0.00000 -0.00000 -1.25101 D65 -2.18514 -0.00000 0.00000 -0.00000 -0.00000 -2.18515 D66 0.92915 -0.00000 0.00000 -0.00000 -0.00000 0.92914 D67 -0.12002 -0.00000 0.00000 -0.00000 -0.00000 -0.12002 D68 2.99427 -0.00000 0.00000 -0.00000 -0.00000 2.99427 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11894 0.00000 0.00000 0.00002 0.00002 -3.11892 D90 0.02290 0.00000 0.00000 0.00002 0.00002 0.02292 D91 0.02150 0.00000 0.00000 0.00002 0.00002 0.02152 D92 -3.11985 0.00000 0.00000 0.00002 0.00002 -3.11983 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000011 0.000004 NO Predicted change in Energy=-1.078162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701371 2.561197 2 9 0 -3.564270 -1.136301 1.728143 3 9 0 -6.998722 -1.092928 -1.443942 4 8 0 -0.864809 0.296759 -1.249728 5 7 0 -2.135895 2.031927 0.742685 6 7 0 1.551023 -1.019909 0.226958 7 7 0 -1.833860 2.740146 -0.365693 8 7 0 -3.515696 3.729788 0.759757 9 7 0 8.659672 0.910920 -1.678116 10 6 0 -1.554962 -0.206876 -0.135086 11 6 0 -0.884063 -1.560070 0.255048 12 6 0 -1.434260 0.798759 1.032659 13 6 0 -3.029954 -0.450570 -0.476177 14 6 0 -0.801538 -2.504384 -0.945377 15 6 0 0.479744 -1.381697 0.865179 16 6 0 -3.962327 -0.899073 0.459795 17 6 0 -3.507828 -0.232049 -1.769786 18 6 0 2.650983 -0.965548 1.052781 19 6 0 -5.296979 -1.122475 0.166607 20 6 0 -4.838918 -0.442352 -2.115223 21 6 0 -3.140150 2.632423 1.397431 22 6 0 2.402170 -1.304271 2.359825 23 6 0 -5.712411 -0.884556 -1.134647 24 6 0 3.947838 -0.566669 0.488031 25 6 0 -2.691181 3.746061 -0.312321 26 6 0 5.110769 -0.517902 1.271246 27 6 0 4.033813 -0.223804 -0.869048 28 6 0 6.322882 -0.138945 0.720180 29 6 0 5.241067 0.156671 -1.431936 30 6 0 6.395031 0.201302 -0.638401 31 6 0 7.643428 0.592509 -1.211588 32 1 0 -1.525319 -2.012128 1.017946 33 1 0 -0.377113 1.029840 1.187025 34 1 0 -1.850473 0.392197 1.954320 35 1 0 -0.146615 -2.086712 -1.711480 36 1 0 -1.792527 -2.664959 -1.377571 37 1 0 -0.401288 -3.472329 -0.632996 38 1 0 -1.066616 1.250617 -1.305544 39 1 0 -2.801695 0.105744 -2.519909 40 1 0 -5.984013 -1.469547 0.929081 41 1 0 -5.197455 -0.269595 -3.123650 42 1 0 -3.552832 2.246292 2.319169 43 1 0 3.084787 -1.344040 3.196600 44 1 0 -2.712581 4.514155 -1.073336 45 1 0 5.075964 -0.779030 2.323672 46 1 0 3.135657 -0.260183 -1.475027 47 1 0 7.215959 -0.105102 1.334873 48 1 0 5.296526 0.420085 -2.482848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596230 4.267138 6.292363 0.000000 5 N 5.057325 3.612347 6.180060 2.931924 0.000000 6 N 2.560017 5.332290 8.711795 3.122573 4.813838 7 N 5.913827 4.733425 6.521570 2.773214 1.349556 8 N 7.137523 4.961749 6.344001 4.780264 2.187893 9 N 9.346055 12.853734 15.787829 9.553871 11.120306 10 C 3.849574 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655247 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080691 6.375411 2.818340 5.020775 15 C 1.747011 4.142339 7.832170 3.016268 4.302255 16 C 5.222217 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254169 9.968283 4.388139 5.656432 19 C 6.530144 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133873 4.647152 21 C 5.939217 3.806906 6.069615 4.199994 1.340827 22 C 1.710502 6.002137 10.143476 5.124971 5.859983 23 C 7.489818 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635059 11.128192 5.189113 6.620375 25 C 7.055331 5.363137 6.576572 4.013982 2.087973 26 C 4.698443 8.709045 12.423473 6.536553 7.700334 27 C 4.972833 8.081393 11.081639 4.940891 6.763971 28 C 6.072931 9.988317 13.529917 7.465473 8.732932 29 C 6.289789 9.444143 12.303418 6.110201 7.916132 30 C 6.761423 10.323633 13.480229 7.286159 8.833759 31 C 8.185746 11.715089 14.740667 8.513462 10.076025 32 H 2.767336 2.329972 6.071570 3.302965 4.099140 33 H 3.258783 3.891394 7.434638 2.590950 2.072422 34 H 3.393681 2.307502 6.344939 3.353590 2.058698 35 H 4.382842 4.941118 6.928965 2.531788 5.190698 36 H 4.786445 3.888614 5.438764 3.106248 5.164699 37 H 3.829632 4.586552 7.060122 3.847238 5.932807 38 H 5.193102 4.597707 6.379753 0.976568 2.439066 39 H 6.457734 4.491118 4.495504 2.324085 3.846815 40 H 6.933469 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442306 42 H 5.844863 3.433858 6.097997 4.874749 2.130485 43 H 2.445343 6.812450 11.102921 6.169390 6.683889 44 H 7.989771 6.364064 7.067371 4.607798 3.129209 45 H 4.428954 8.668099 12.652727 7.015647 7.900121 46 H 4.904740 7.477760 10.168583 4.045328 6.161272 47 H 6.771440 10.836576 14.517396 8.493555 9.611179 48 H 7.113938 9.933201 12.431478 6.284731 8.260931 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965281 2.252688 0.000000 9 N 7.608568 10.732322 12.732982 0.000000 10 C 3.230981 2.969158 4.488045 10.390820 0.000000 11 C 2.494435 4.447391 5.929825 10.046183 1.559950 12 C 3.587285 2.425707 3.605244 10.452193 1.545800 13 C 4.669464 3.409328 4.386214 11.829864 1.533406 14 C 3.018705 5.376506 7.009924 10.085421 2.550052 15 C 1.298405 4.884403 6.488600 8.867675 2.553578 16 C 5.519586 4.296012 4.660023 12.929098 2.574573 17 C 5.495423 3.688846 4.700511 12.221409 2.546873 18 C 1.376536 5.988159 7.756286 6.861725 4.435829 19 C 6.849035 5.215014 5.202811 14.224127 3.864199 20 C 6.830133 4.713758 5.236714 13.573295 3.841973 21 C 6.059425 2.196954 1.323584 12.314965 3.594864 22 C 2.313965 6.459854 7.932409 7.769708 4.804972 23 C 7.391195 5.364039 5.450366 14.493994 4.329291 24 C 2.453225 6.715050 8.616132 5.392294 5.549643 25 C 6.403248 1.322767 1.352568 11.779019 4.116809 26 C 3.743573 7.843616 9.629143 4.830630 6.819565 27 C 2.828297 6.593023 8.676347 4.831228 5.636789 28 C 4.877500 8.717839 10.571957 3.509220 7.924425 29 C 4.213396 7.606958 9.708326 3.509466 6.928203 30 C 5.069973 8.615959 10.612614 2.590977 7.976360 31 C 6.464265 9.754326 11.758179 1.162663 9.295604 32 H 3.327768 4.959210 6.082587 10.933755 2.142264 33 H 2.973366 2.730969 4.162089 9.480857 2.159808 34 H 4.067922 3.300848 3.916562 11.132242 2.193589 35 H 2.788832 5.287390 7.161661 9.302559 2.828823 36 H 4.057096 5.499160 6.959186 11.051050 2.764485 37 H 3.250447 6.381110 7.969303 10.119592 3.498866 38 H 3.788916 1.921114 4.050896 9.739347 1.932030 39 H 5.268636 3.537997 4.939605 11.520411 2.709143 40 H 7.581024 6.051589 5.757981 15.063254 4.726869 41 H 7.571757 5.289484 5.822734 13.982244 4.712028 42 H 6.410518 3.226026 2.152651 12.919240 4.004109 43 H 3.358015 7.318715 8.674578 7.741256 5.824134 44 H 7.105980 2.102384 2.149524 11.944757 4.950609 45 H 4.108460 8.207494 9.828118 5.631447 7.095212 46 H 2.446427 5.910050 8.071842 5.650440 4.878544 47 H 5.844301 9.637769 11.410766 3.492092 8.893829 48 H 4.842048 7.791497 9.956098 3.492745 7.269659 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906174 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486564 17 C 3.570397 3.635374 1.396259 3.628658 4.915838 18 C 3.672381 4.449988 5.905587 4.275576 2.218705 19 C 4.435441 4.400202 2.450311 4.832718 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609349 6.111027 5.431398 22 C 3.910863 4.571904 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174586 6.526043 24 C 4.938461 5.579247 7.045052 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169018 6.680413 8.326427 6.619283 4.728364 27 C 5.218688 5.878941 7.078318 5.346728 4.120639 28 C 7.360435 7.819858 9.434189 7.689392 5.975594 29 C 6.581059 7.144683 8.348174 6.620501 5.505771 30 C 7.542274 8.027901 9.448894 7.694516 6.305336 31 C 8.916430 9.353267 10.749416 8.998838 7.715493 32 H 1.094339 2.812400 2.633399 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149460 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537877 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409674 2.727010 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943596 40 H 5.145095 5.084899 3.426300 5.607364 6.464670 41 H 5.629056 5.707707 3.426358 5.391034 7.026957 42 H 5.086385 2.870333 3.919238 6.387159 5.615875 43 H 4.944812 5.449405 7.188716 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275188 6.979244 45 H 6.356977 6.821961 8.582130 6.943238 4.859593 46 H 4.565196 5.319209 6.248897 4.562727 3.713251 47 H 8.300200 8.702562 10.410475 8.673890 6.872184 48 H 7.043917 7.603003 8.609009 6.935612 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640174 6.814385 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745211 4.286217 6.826522 4.501788 4.967776 22 C 6.654406 7.289131 1.372955 8.007506 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797221 1.469654 9.267086 9.165122 25 C 4.877422 4.314682 7.252687 5.542760 5.040440 26 C 9.117281 9.143839 2.509713 10.483651 10.510478 27 C 8.133884 7.595245 2.481095 9.431005 8.962481 28 C 10.316546 10.141570 3.778457 11.674542 11.520301 29 C 9.454930 8.764041 3.760550 10.735081 10.120860 30 C 10.473382 9.976695 4.270777 11.794215 11.348872 31 C 11.819978 11.195624 5.699072 13.126108 12.557725 32 H 2.736682 3.856224 4.305583 3.967578 4.822953 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123769 4.787416 4.167559 5.117465 35 H 4.548029 3.839391 4.089584 5.566256 4.988450 36 H 3.346982 3.002522 5.342226 4.128549 3.842474 37 H 4.527343 4.630583 4.294433 5.488986 5.574076 38 H 4.015312 2.893671 4.928856 5.069000 4.213310 39 H 3.351918 1.084164 6.606321 3.866824 2.148128 40 H 2.152414 3.866107 8.650577 1.083440 3.410888 41 H 3.842247 2.165456 8.917674 3.400456 1.084122 42 H 3.676722 4.781606 7.099787 4.361670 5.342907 43 H 7.572972 8.328510 2.219775 8.915377 9.581941 44 H 5.763280 4.862500 7.957094 6.323619 5.493068 45 H 9.229255 9.525601 2.744173 10.600416 10.868396 46 H 7.384652 6.650080 2.668757 8.634110 8.002305 47 H 11.240562 11.164884 4.653918 12.608470 12.543403 48 H 9.804370 8.857221 4.628126 11.028211 10.178711 21 22 23 24 25 21 C 0.000000 22 C 6.865936 0.000000 23 C 5.039553 8.844995 0.000000 24 C 7.829481 2.537077 9.800742 0.000000 25 C 2.089262 7.654309 5.589872 7.957184 0.000000 26 C 8.832787 3.023224 11.093420 1.402930 9.031029 27 C 8.047404 3.775618 9.772206 1.402359 7.829133 28 C 9.883730 4.406632 12.200188 2.424391 9.869785 29 C 9.185830 4.956929 11.006871 2.425270 8.778258 30 C 10.048614 5.215271 12.166162 2.801318 9.758632 31 C 11.280682 6.619936 13.437488 4.229632 10.842404 32 H 4.931890 4.210330 4.841158 5.685562 6.023751 33 H 3.201080 3.814178 6.125396 4.662900 3.870504 34 H 2.644240 4.596457 5.107483 6.057214 4.134350 35 H 6.395062 4.866626 5.723285 4.890085 6.515650 36 H 6.130169 5.780578 4.312115 6.390234 6.560755 37 H 6.992282 4.638624 5.929271 5.349249 7.579683 38 H 3.676276 5.656400 5.115816 5.627094 3.138940 39 H 4.673779 7.271875 3.372226 7.419976 4.258822 40 H 5.013289 8.508961 2.162165 9.982554 6.291772 41 H 5.752773 9.428328 2.144642 9.837118 5.505495 42 H 1.081205 6.933268 5.137591 8.217412 3.149046 43 H 7.602572 1.080620 9.816390 2.947119 8.460701 44 H 3.135031 8.473568 6.176472 8.521375 1.081467 45 H 8.944298 2.725135 11.329614 2.165027 9.367681 46 H 7.483578 4.041561 8.876599 2.146432 7.166165 47 H 10.712000 5.065678 13.185175 3.407463 10.756213 48 H 9.546125 5.899337 11.167650 3.408630 8.920581 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074140 7.515956 8.388963 33 H 5.702582 5.025468 6.817179 6.259819 7.062619 34 H 7.053634 6.555584 8.283052 7.862070 8.645634 35 H 6.244830 4.653611 7.180610 5.842776 7.012820 36 H 7.699453 6.337513 8.754494 7.578654 8.706201 37 H 6.537396 5.502614 7.626074 6.756043 7.725642 38 H 6.922975 5.327178 7.787112 6.403090 7.564543 39 H 8.795958 7.039753 9.685864 8.116176 9.387704 40 H 11.140776 10.253877 12.380380 11.585397 12.589261 41 H 11.208758 9.502718 12.145380 10.583305 11.865241 42 H 9.154064 8.592048 10.284738 9.786213 10.577768 43 H 2.914463 4.322623 4.250902 5.322126 5.296511 44 H 9.592887 8.246443 10.320254 9.076166 10.086549 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382940 3.255846 0.000000 34 H 10.009858 2.600635 1.779359 0.000000 35 H 8.253054 3.058782 4.262318 4.741962 0.000000 36 H 9.983782 2.497216 4.715091 4.522284 1.776201 37 H 9.031896 2.474115 4.856191 4.871233 1.774238 38 H 8.735376 4.031689 2.595584 3.460929 3.485534 39 H 10.537991 4.316356 4.524811 4.583187 3.536930 40 H 13.947821 4.492465 6.144168 4.647942 6.436511 41 H 13.011053 5.802915 6.595919 6.117682 5.550416 42 H 11.855694 4.892661 3.584229 2.543385 6.828131 43 H 6.630502 5.142563 4.653864 5.377227 5.923071 44 H 11.074536 6.955244 4.764881 5.186566 7.110756 45 H 4.579416 6.841228 5.856622 7.034467 6.728136 46 H 4.595268 5.568566 4.592411 6.086667 3.763699 47 H 2.674670 8.952494 7.678848 9.101166 8.210637 48 H 2.674656 8.044177 6.784537 8.412421 6.042088 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816762 0.000000 39 H 3.162301 4.703722 2.407471 0.000000 40 H 4.931349 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282044 4.762393 2.499009 4.299208 42 H 6.394133 7.165901 4.506793 5.344421 4.653004 43 H 6.815868 5.598941 6.650992 8.332528 9.348825 44 H 7.244220 8.325858 3.662486 4.640539 7.107505 45 H 8.026961 6.782038 7.417679 9.289813 11.168921 46 H 5.484473 4.851482 4.468818 6.039688 9.508453 47 H 9.750028 8.557639 8.798342 10.735791 13.276508 48 H 7.809853 7.144083 6.524216 8.104404 11.935767 41 42 43 44 45 41 H 0.000000 42 H 6.217617 0.000000 43 H 10.473563 7.597259 0.000000 44 H 5.767378 4.166331 9.282256 0.000000 45 H 11.639415 9.143780 2.246336 10.010940 0.000000 46 H 8.494634 8.087906 4.795981 7.560262 4.296988 47 H 13.190843 11.066379 4.697614 11.212178 2.451832 48 H 10.536124 10.232572 6.345081 9.104610 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966831504 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3376 3162. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 3376 3162. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002931 -0.000001873 2 9 0.000000301 -0.000002224 -0.000000724 3 9 -0.000000178 0.000001154 -0.000000200 4 8 -0.000000201 0.000001377 0.000000569 5 7 0.000000010 -0.000000924 0.000002577 6 7 0.000000192 -0.000000157 -0.000001240 7 7 -0.000000333 0.000000225 0.000003593 8 7 -0.000000262 -0.000000975 0.000004852 9 7 -0.000000235 0.000002494 -0.000000052 10 6 -0.000000067 0.000000018 0.000000107 11 6 0.000000069 -0.000000337 -0.000001585 12 6 0.000000046 -0.000001258 0.000001246 13 6 -0.000000087 0.000000304 -0.000000021 14 6 0.000000031 0.000001001 -0.000002636 15 6 0.000000249 -0.000000965 -0.000001550 16 6 0.000000199 -0.000000784 -0.000000434 17 6 -0.000000169 0.000001748 0.000000409 18 6 0.000000177 -0.000001035 -0.000001388 19 6 0.000000097 -0.000000569 -0.000000419 20 6 -0.000000226 0.000002085 0.000000231 21 6 0.000000122 -0.000001972 0.000003588 22 6 0.000000412 -0.000002547 -0.000001773 23 6 -0.000000096 0.000000898 -0.000000121 24 6 0.000000072 -0.000000332 -0.000001057 25 6 -0.000000158 0.000000050 0.000004674 26 6 0.000000167 -0.000001130 -0.000001202 27 6 -0.000000113 0.000001219 -0.000000657 28 6 0.000000114 -0.000000412 -0.000000919 29 6 -0.000000196 0.000001958 -0.000000429 30 6 -0.000000041 0.000001155 -0.000000538 31 6 -0.000000341 0.000001821 -0.000000193 32 1 0.000000267 -0.000001290 -0.000001980 33 1 0.000000068 -0.000001401 0.000001334 34 1 0.000000254 -0.000002372 0.000000799 35 1 -0.000000094 0.000001921 -0.000002254 36 1 -0.000000006 0.000001432 -0.000002686 37 1 0.000000146 0.000000668 -0.000003798 38 1 -0.000000243 0.000001387 0.000001656 39 1 -0.000000376 0.000002652 0.000000607 40 1 0.000000209 -0.000001478 -0.000000752 41 1 -0.000000416 0.000003196 0.000000494 42 1 0.000000144 -0.000002897 0.000003186 43 1 0.000000496 -0.000003468 -0.000001845 44 1 -0.000000467 0.000001048 0.000005614 45 1 0.000000386 -0.000002315 -0.000001472 46 1 -0.000000177 0.000001858 -0.000000611 47 1 0.000000171 -0.000001053 -0.000000988 48 1 -0.000000369 0.000003158 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005614 RMS 0.000001524 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 0.000000028 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 DE= 1.82D-11 DEPred=-1.08D-12 R=-1.69D+01 Trust test=-1.69D+01 RLast= 4.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.08187471D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231678D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005802 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 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-0.00045 D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-1.211218D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701391 2.561177 2 9 0 -3.564263 -1.136317 1.728135 3 9 0 -6.998728 -1.092916 -1.443936 4 8 0 -0.864815 0.296773 -1.249731 5 7 0 -2.135895 2.031922 0.742703 6 7 0 1.551023 -1.019909 0.226944 7 7 0 -1.833869 2.740148 -0.365672 8 7 0 -3.515693 3.729785 0.759803 9 7 0 8.659685 0.910903 -1.678105 10 6 0 -1.554963 -0.206872 -0.135091 11 6 0 -0.884064 -1.560070 0.255028 12 6 0 -1.434258 0.798751 1.032663 13 6 0 -3.029957 -0.450565 -0.476180 14 6 0 -0.801539 -2.504372 -0.945407 15 6 0 0.479744 -1.381703 0.865161 16 6 0 -3.962325 -0.899077 0.459791 17 6 0 -3.507835 -0.232032 -1.769785 18 6 0 2.650982 -0.965552 1.052770 19 6 0 -5.296978 -1.122476 0.166606 20 6 0 -4.838927 -0.442332 -2.115219 21 6 0 -3.140141 2.632415 1.397465 22 6 0 2.402167 -1.304286 2.359811 23 6 0 -5.712416 -0.884545 -1.134644 24 6 0 3.947839 -0.566669 0.488026 25 6 0 -2.691188 3.746064 -0.312283 26 6 0 5.110745 -0.517796 1.271272 27 6 0 4.033842 -0.223912 -0.869078 28 6 0 6.322861 -0.138843 0.720209 29 6 0 5.241099 0.156558 -1.431963 30 6 0 6.395039 0.201293 -0.638398 31 6 0 7.643439 0.592496 -1.211580 32 1 0 -1.525319 -2.012136 1.017921 33 1 0 -0.377111 1.029831 1.187027 34 1 0 -1.850467 0.392181 1.954321 35 1 0 -0.146615 -2.086693 -1.711505 36 1 0 -1.792528 -2.664941 -1.377603 37 1 0 -0.401289 -3.472320 -0.633036 38 1 0 -1.066624 1.250631 -1.305539 39 1 0 -2.801706 0.105768 -2.519908 40 1 0 -5.984010 -1.469556 0.929080 41 1 0 -5.197467 -0.269567 -3.123644 42 1 0 -3.552814 2.246278 2.319205 43 1 0 3.084783 -1.344069 3.196585 44 1 0 -2.712595 4.514164 -1.073293 45 1 0 5.075918 -0.778828 2.323720 46 1 0 3.135705 -0.260371 -1.475081 47 1 0 7.215919 -0.104916 1.334927 48 1 0 5.296579 0.419887 -2.482895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430752 0.000000 3 F 8.744353 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057320 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711798 3.122579 4.813839 7 N 5.913827 4.733421 6.521564 2.773212 1.349556 8 N 7.137515 4.961752 6.344009 4.780267 2.187893 9 N 9.346055 12.853735 15.787845 9.553887 11.120321 10 C 3.849572 2.893573 5.668573 1.404416 2.473905 11 C 2.830285 3.087569 6.363477 2.390091 3.835012 12 C 3.655242 2.960590 6.377717 2.405321 1.448130 13 C 5.008286 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080692 6.375414 2.818339 5.020775 15 C 1.747011 4.142334 7.832169 3.016271 4.302255 16 C 5.222209 1.350345 3.589080 3.734581 3.465060 17 C 6.249061 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254163 9.968283 4.388143 5.656428 19 C 6.530135 2.332566 2.343219 4.864602 4.502729 20 C 7.395744 4.108254 2.353428 4.133874 4.647153 21 C 5.939208 3.806910 6.069625 4.199998 1.340827 22 C 1.710502 6.002126 10.143471 5.124974 5.859977 23 C 7.489812 3.587959 1.339283 4.990791 4.982140 24 C 3.975889 7.635054 11.128196 5.189120 6.620374 25 C 7.055327 5.363135 6.576570 4.013982 2.087973 26 C 4.698442 8.709022 12.423464 6.536535 7.700275 27 C 4.972834 8.081411 11.081662 4.940936 6.764043 28 C 6.072931 9.988298 13.529912 7.465461 8.732885 29 C 6.289790 9.444160 12.303443 6.110242 7.916199 30 C 6.761423 10.323632 13.480240 7.286173 8.833769 31 C 8.185746 11.715089 14.740681 8.513477 10.076038 32 H 2.767335 2.329969 6.071566 3.302964 4.099141 33 H 3.258782 3.891393 7.434638 2.590949 2.072422 34 H 3.393673 2.307501 6.344940 3.353590 2.058698 35 H 4.382843 4.941119 6.928971 2.531789 5.190699 36 H 4.786445 3.888617 5.438767 3.106244 5.164699 37 H 3.829635 4.586550 7.060122 3.847238 5.932807 38 H 5.193104 4.597706 6.379751 0.976568 2.439068 39 H 6.457734 4.491118 4.495504 2.324087 3.846818 40 H 6.933459 2.569963 2.608202 5.837234 5.206061 41 H 8.351476 5.192145 2.596895 4.754384 5.442308 42 H 5.844849 3.433867 6.098014 4.874752 2.130485 43 H 2.445342 6.812439 11.102915 6.169393 6.683886 44 H 7.989769 6.364061 7.067366 4.607798 3.129209 45 H 4.428953 8.668059 12.652706 7.015609 7.900011 46 H 4.904743 7.477797 10.168620 4.045411 6.161407 47 H 6.771439 10.836546 14.517383 8.493531 9.611099 48 H 7.113939 9.933231 12.431516 6.284793 8.261041 6 7 8 9 10 6 N 0.000000 7 N 5.093793 0.000000 8 N 6.965282 2.252689 0.000000 9 N 7.608569 10.732348 12.733001 0.000000 10 C 3.230983 2.969156 4.488047 10.390831 0.000000 11 C 2.494436 4.447390 5.929826 10.046186 1.559950 12 C 3.587285 2.425707 3.605244 10.452202 1.545800 13 C 4.669466 3.409323 4.386219 11.829875 1.533406 14 C 3.018706 5.376504 7.009928 10.085421 2.550052 15 C 1.298405 4.884405 6.488600 8.867677 2.553579 16 C 5.519586 4.296007 4.660028 12.929106 2.574573 17 C 5.495428 3.688841 4.700519 12.221426 2.546873 18 C 1.376536 5.988161 7.756281 6.861726 4.435829 19 C 6.849036 5.215008 5.202817 14.224136 3.864198 20 C 6.830138 4.713753 5.236723 13.573313 3.841973 21 C 6.059424 2.196954 1.323584 12.314976 3.594868 22 C 2.313965 6.459854 7.932400 7.769708 4.804970 23 C 7.391197 5.364033 5.450373 14.494008 4.329291 24 C 2.453226 6.715057 8.616130 5.392294 5.549645 25 C 6.403251 1.322767 1.352569 11.779046 4.116809 26 C 3.743575 7.843561 9.629069 4.830630 6.819545 27 C 2.828297 6.593110 8.676430 4.831227 5.636823 28 C 4.877502 8.717797 10.571897 3.509220 7.924411 29 C 4.213396 7.607042 9.708408 3.509466 6.928234 30 C 5.069974 8.615979 10.612625 2.590977 7.976368 31 C 6.464266 9.754350 11.758195 1.162663 9.295613 32 H 3.327768 4.959208 6.082588 10.933756 2.142263 33 H 2.973364 2.730971 4.162087 9.480865 2.159808 34 H 4.067919 3.300848 3.916562 11.132246 2.193589 35 H 2.788833 5.287389 7.161666 9.302560 2.828825 36 H 4.057097 5.499154 6.959190 11.051050 2.764484 37 H 3.250448 6.381108 7.969306 10.119589 3.498866 38 H 3.788923 1.921113 4.050899 9.739369 1.932030 39 H 5.268643 3.537994 4.939614 11.520433 2.709144 40 H 7.581023 6.051583 5.757986 15.063260 4.726869 41 H 7.571762 5.289478 5.822743 13.982266 4.712028 42 H 6.410514 3.226026 2.152651 12.919243 4.004113 43 H 3.358015 7.318719 8.674571 7.741256 5.824134 44 H 7.105985 2.102384 2.149524 11.944791 4.950608 45 H 4.108463 8.207386 9.827980 5.631446 7.095172 46 H 2.446427 5.910209 8.071997 5.650439 4.878607 47 H 5.844303 9.637691 11.410661 3.492093 8.893802 48 H 4.842048 7.791632 9.956236 3.492745 7.269707 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870944 2.486006 0.000000 16 C 3.155081 3.098698 1.395176 3.813414 4.486561 17 C 3.570396 3.635375 1.396259 3.628659 4.915839 18 C 3.672382 4.449983 5.905587 4.275579 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824577 20 C 4.744296 4.800127 2.441084 4.681983 6.168738 21 C 4.896119 2.530897 3.609356 6.111030 5.431396 22 C 3.910863 4.571897 6.187055 4.756932 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526042 24 C 4.938463 5.579245 7.045056 5.325975 3.582485 25 C 5.634057 3.474969 4.213469 6.560455 6.142897 26 C 6.169020 6.680366 8.326411 6.619308 4.728364 27 C 5.218690 5.878994 7.078347 5.346703 4.120641 28 C 7.360438 7.819821 9.434178 7.689413 5.975595 29 C 6.581061 7.144731 8.348203 6.620480 5.505773 30 C 7.542277 8.027907 9.448903 7.694518 6.305337 31 C 8.916433 9.353275 10.749426 8.998838 7.715494 32 H 1.094339 2.812401 2.633396 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149458 2.579398 34 H 2.762755 1.089947 2.829974 4.230685 3.124550 35 H 2.165274 4.185005 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409676 2.727009 3.781536 3.745981 39 H 3.761999 3.869225 2.130359 3.645895 4.943599 40 H 5.145094 5.084898 3.426300 5.607366 6.464667 41 H 5.629056 5.707708 3.426358 5.391035 7.026958 42 H 5.086388 2.870332 3.919249 6.387165 5.615871 43 H 4.944811 5.449401 7.188713 5.797059 3.496167 44 H 6.481071 4.457969 5.010568 7.275186 6.979246 45 H 6.356981 6.821874 8.582097 6.943283 4.859595 46 H 4.565198 5.319312 6.248949 4.562673 3.713253 47 H 8.300203 8.702501 10.410454 8.673923 6.872184 48 H 7.043919 7.603081 8.609053 6.935575 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814388 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745218 4.286226 6.826513 4.501796 4.967786 22 C 6.654400 7.289130 1.372955 8.007499 8.555834 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797228 1.469654 9.267086 9.165129 25 C 4.877421 4.314682 7.252687 5.542758 5.040439 26 C 9.117263 9.143829 2.509714 10.483636 10.510469 27 C 8.133906 7.595277 2.481095 9.431027 8.962510 28 C 10.316532 10.141565 3.778458 11.674531 11.520298 29 C 9.454953 8.764073 3.760550 10.735103 10.120891 30 C 10.473386 9.976709 4.270777 11.794221 11.348887 31 C 11.819985 11.195640 5.699072 13.126116 12.557742 32 H 2.736678 3.856221 4.305583 3.967574 4.822949 33 H 4.135617 4.487368 3.628901 5.466149 5.742812 34 H 2.891524 4.123770 4.787408 4.167559 5.117466 35 H 4.548033 3.839396 4.089587 5.566261 4.988456 36 H 3.346986 3.002521 5.342229 4.128554 3.842475 37 H 4.527342 4.630582 4.294437 5.488986 5.574076 38 H 4.015311 2.893670 4.928862 5.068999 4.213309 39 H 3.351918 1.084164 6.606327 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410889 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676735 4.781619 7.099774 4.361685 5.342923 43 H 7.572965 8.328510 2.219776 8.915369 9.581939 44 H 5.763276 4.862498 7.957096 6.323614 5.493064 45 H 9.229221 9.525575 2.744175 10.600387 10.868373 46 H 7.384694 6.650134 2.668757 8.634148 8.002352 47 H 11.240538 11.164869 4.653918 12.608449 12.543391 48 H 9.804406 8.857270 4.628126 11.028245 10.178756 21 22 23 24 25 21 C 0.000000 22 C 6.865923 0.000000 23 C 5.039562 8.844990 0.000000 24 C 7.829475 2.537077 9.800746 0.000000 25 C 2.089262 7.654305 5.589870 7.957188 0.000000 26 C 8.832716 3.023223 11.093410 1.402930 9.030963 27 C 8.047475 3.775619 9.772231 1.402359 7.829224 28 C 9.883671 4.406631 12.200182 2.424392 9.869733 29 C 9.185898 4.956930 11.006897 2.425271 8.778349 30 C 10.048619 5.215271 12.166173 2.801318 9.758651 31 C 11.280691 6.619936 13.437501 4.229632 10.842428 32 H 4.931892 4.210329 4.841154 5.685563 6.023750 33 H 3.201077 3.814172 6.125396 4.662897 3.870505 34 H 2.644239 4.596446 5.107483 6.057208 4.134349 35 H 6.395066 4.866628 5.723291 4.890088 6.515652 36 H 6.130175 5.780580 4.312118 6.390236 6.560753 37 H 6.992284 4.638628 5.929271 5.349253 7.579683 38 H 3.676280 5.656404 5.115815 5.627104 3.138941 39 H 4.673788 7.271878 3.372226 7.419986 4.258824 40 H 5.013297 8.508953 2.162165 9.982553 6.291769 41 H 5.752783 9.428328 2.144642 9.837126 5.505495 42 H 1.081205 6.933250 5.137607 8.217401 3.149046 43 H 7.602561 1.080619 9.816385 2.947119 8.460701 44 H 3.135031 8.473568 6.176468 8.521383 1.081467 45 H 8.944168 2.725133 11.329589 2.165028 9.367555 46 H 7.483714 4.041563 8.876640 2.146432 7.166331 47 H 10.711903 5.065677 13.185160 3.407463 10.756119 48 H 9.546241 5.899338 11.167689 3.408631 8.920730 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806951 6.137001 8.074143 7.515955 8.388964 33 H 5.702526 5.025529 6.817136 6.259872 7.062624 34 H 7.053587 6.555627 8.283014 7.862109 8.645635 35 H 6.244856 4.653585 7.180632 5.842755 7.012822 36 H 7.699476 6.337492 8.754514 7.578636 8.706202 37 H 6.537440 5.502569 7.626109 6.756004 7.725642 38 H 6.922945 5.327244 7.787091 6.403152 7.564562 39 H 8.795951 7.039790 9.685862 8.116214 9.387722 40 H 11.140760 10.253895 12.380368 11.585416 12.589264 41 H 11.208752 9.502748 12.145380 10.583338 11.865258 42 H 9.153989 8.592109 10.284675 9.786271 10.577767 43 H 2.914461 4.322625 4.250901 5.322128 5.296511 44 H 9.592822 8.246543 10.320203 9.076267 10.086574 45 H 1.084895 3.404088 2.129717 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382947 3.255848 0.000000 34 H 10.009861 2.600636 1.779359 0.000000 35 H 8.253055 3.058782 4.262316 4.741963 0.000000 36 H 9.983783 2.497216 4.715090 4.522286 1.776201 37 H 9.031893 2.474114 4.856190 4.871232 1.774238 38 H 8.735397 4.031689 2.595586 3.460930 3.485535 39 H 10.538011 4.316354 4.524812 4.583188 3.536935 40 H 13.947826 4.492462 6.144168 4.647942 6.436515 41 H 13.011073 5.802911 6.595919 6.117683 5.550423 42 H 11.855696 4.892665 3.584224 2.543384 6.828137 43 H 6.630502 5.142561 4.653862 5.377218 5.923071 44 H 11.074567 6.955242 4.764882 5.186565 7.110758 45 H 4.579415 6.841234 5.856521 7.034381 6.728179 46 H 4.595267 5.568562 4.592528 6.086751 3.763638 47 H 2.674669 8.952498 7.678777 9.101105 8.210669 48 H 2.674656 8.044174 6.784623 8.412486 6.042048 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816762 0.000000 39 H 3.162298 4.703722 2.407470 0.000000 40 H 4.931354 6.133355 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762391 2.499009 4.299208 42 H 6.394143 7.165905 4.506797 5.344433 4.653019 43 H 6.815868 5.598942 6.650998 8.332531 9.348815 44 H 7.244217 8.325857 3.662486 4.640538 7.107500 45 H 8.027001 6.782116 7.417617 9.289790 11.168891 46 H 5.484427 4.851391 4.468941 6.039749 9.508487 47 H 9.750059 8.557695 8.798300 10.735779 13.276486 48 H 7.809819 7.144016 6.524312 8.104459 11.935797 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473563 7.597242 0.000000 44 H 5.767374 4.166331 9.282260 0.000000 45 H 11.639397 9.143648 2.246332 10.010813 0.000000 46 H 8.494681 8.088027 4.795984 7.560438 4.296989 47 H 13.190834 11.066278 4.697612 11.212083 2.451831 48 H 10.536172 10.232674 6.345083 9.104776 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760315 0.0623263 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3962248971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2409. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3036 1656. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000358 -0.000002833 -0.000001990 2 9 0.000000263 -0.000002244 -0.000000612 3 9 -0.000000094 0.000001173 -0.000000175 4 8 -0.000000225 0.000001242 0.000000571 5 7 0.000000030 -0.000001084 0.000002785 6 7 0.000000039 -0.000000175 -0.000001185 7 7 -0.000000319 0.000000315 0.000003532 8 7 0.000000054 -0.000001147 0.000004754 9 7 -0.000000383 0.000002431 0.000000025 10 6 0.000000069 0.000000028 0.000000135 11 6 0.000000176 -0.000000392 -0.000001549 12 6 0.000000132 -0.000001225 0.000001140 13 6 -0.000000059 0.000000346 -0.000000173 14 6 0.000000036 0.000000975 -0.000002682 15 6 0.000000244 -0.000000994 -0.000001570 16 6 0.000000092 -0.000000803 -0.000000374 17 6 -0.000000229 0.000001790 0.000000344 18 6 0.000000109 -0.000001058 -0.000001373 19 6 0.000000060 -0.000000557 -0.000000474 20 6 -0.000000275 0.000002041 0.000000304 21 6 -0.000000065 -0.000001838 0.000003433 22 6 0.000000516 -0.000002551 -0.000001664 23 6 -0.000000095 0.000000887 -0.000000165 24 6 0.000000186 -0.000000305 -0.000001042 25 6 -0.000000431 0.000000251 0.000004763 26 6 0.000000206 -0.000001121 -0.000001242 27 6 -0.000000161 0.000001246 -0.000000695 28 6 -0.000000002 -0.000000441 -0.000000963 29 6 -0.000000172 0.000001975 -0.000000318 30 6 -0.000000056 0.000001120 -0.000000526 31 6 -0.000000098 0.000001922 -0.000000332 32 1 0.000000316 -0.000001296 -0.000001959 33 1 0.000000126 -0.000001427 0.000001343 34 1 0.000000210 -0.000002380 0.000000790 35 1 -0.000000097 0.000001940 -0.000002239 36 1 -0.000000015 0.000001434 -0.000002686 37 1 0.000000144 0.000000668 -0.000003806 38 1 -0.000000293 0.000001421 0.000001716 39 1 -0.000000307 0.000002677 0.000000627 40 1 0.000000230 -0.000001479 -0.000000756 41 1 -0.000000416 0.000003190 0.000000516 42 1 0.000000124 -0.000002893 0.000003176 43 1 0.000000603 -0.000003444 -0.000001852 44 1 -0.000000451 0.000001026 0.000005634 45 1 0.000000266 -0.000002406 -0.000001430 46 1 -0.000000192 0.000001894 -0.000000610 47 1 0.000000207 -0.000001079 -0.000001006 48 1 -0.000000365 0.000003176 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005634 RMS 0.000001525 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 0.000000048 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= -1.27D-11 DEPred=-1.21D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.03D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-4.00994530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25734 0.74266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 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3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00084 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14103 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000321 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-3.895577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701397 2.561186 2 9 0 -3.564266 -1.136296 1.728146 3 9 0 -6.998730 -1.092916 -1.443926 4 8 0 -0.864812 0.296752 -1.249738 5 7 0 -2.135884 2.031925 0.742681 6 7 0 1.551020 -1.019912 0.226954 7 7 0 -1.833856 2.740140 -0.365701 8 7 0 -3.515675 3.729794 0.759764 9 7 0 8.659668 0.910945 -1.678100 10 6 0 -1.554961 -0.206880 -0.135092 11 6 0 -0.884066 -1.560076 0.255039 12 6 0 -1.434251 0.798754 1.032652 13 6 0 -3.029956 -0.450571 -0.476177 14 6 0 -0.801543 -2.504389 -0.945387 15 6 0 0.479742 -1.381707 0.865171 16 6 0 -3.962326 -0.899069 0.459799 17 6 0 -3.507834 -0.232050 -1.769785 18 6 0 2.650980 -0.965557 1.052777 19 6 0 -5.296980 -1.122465 0.166617 20 6 0 -4.838926 -0.442349 -2.115216 21 6 0 -3.140128 2.632428 1.397437 22 6 0 2.402168 -1.304293 2.359818 23 6 0 -5.712417 -0.884548 -1.134636 24 6 0 3.947835 -0.566670 0.488031 25 6 0 -2.691170 3.746060 -0.312322 26 6 0 5.110759 -0.517878 1.271255 27 6 0 4.033816 -0.223824 -0.869052 28 6 0 6.322872 -0.138914 0.720192 29 6 0 5.241070 0.156657 -1.431936 30 6 0 6.395027 0.201313 -0.638393 31 6 0 7.643424 0.592528 -1.211576 32 1 0 -1.525323 -2.012134 1.017936 33 1 0 -0.377103 1.029832 1.187013 34 1 0 -1.850461 0.392194 1.954315 35 1 0 -0.146618 -2.086717 -1.711489 36 1 0 -1.792532 -2.664959 -1.377582 37 1 0 -0.401295 -3.472335 -0.633008 38 1 0 -1.066618 1.250610 -1.305554 39 1 0 -2.801703 0.105738 -2.519911 40 1 0 -5.984013 -1.469534 0.929094 41 1 0 -5.197466 -0.269593 -3.123643 42 1 0 -3.552803 2.246301 2.319180 43 1 0 3.084785 -1.344071 3.196592 44 1 0 -2.712575 4.514152 -1.073338 45 1 0 5.075949 -0.778988 2.323685 46 1 0 3.135665 -0.260222 -1.475037 47 1 0 7.215944 -0.105051 1.334893 48 1 0 5.296533 0.420057 -2.482851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596237 4.267138 6.292363 0.000000 5 N 5.057333 3.612345 6.180061 2.931924 0.000000 6 N 2.560017 5.332286 8.711797 3.122574 4.813829 7 N 5.913838 4.733420 6.521566 2.773213 1.349556 8 N 7.137528 4.961749 6.344009 4.780266 2.187893 9 N 9.346055 12.853725 15.787835 9.553871 11.120283 10 C 3.849578 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087572 6.363478 2.390091 3.835012 12 C 3.655254 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080698 6.375416 2.818337 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649701 18 C 2.535368 6.254163 9.968282 4.388142 5.656423 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133872 4.647154 21 C 5.939221 3.806907 6.069624 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124978 5.859983 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635052 11.128193 5.189115 6.620361 25 C 7.055340 5.363134 6.576571 4.013983 2.087973 26 C 4.698442 8.709032 12.423470 6.536549 7.700306 27 C 4.972833 8.081391 11.081646 4.940899 6.763969 28 C 6.072931 9.988304 13.529915 7.465469 8.732903 29 C 6.289789 9.444140 12.303426 6.110207 7.916125 30 C 6.761423 10.323624 13.480232 7.286160 8.833739 31 C 8.185746 11.715080 14.740672 8.513462 10.076003 32 H 2.767334 2.329974 6.071567 3.302964 4.099142 33 H 3.258795 3.891393 7.434638 2.590949 2.072422 34 H 3.393684 2.307501 6.344940 3.353590 2.058698 35 H 4.382839 4.941123 6.928974 2.531786 5.190697 36 H 4.786441 3.888624 5.438771 3.106242 5.164700 37 H 3.829626 4.586557 7.060126 3.847236 5.932807 38 H 5.193112 4.597706 6.379751 0.976568 2.439067 39 H 6.457736 4.491118 4.495504 2.324085 3.846819 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351478 5.192145 2.596894 4.754383 5.442309 42 H 5.844863 3.433863 6.098012 4.874752 2.130485 43 H 2.445343 6.812443 11.102917 6.169398 6.683892 44 H 7.989781 6.364060 7.067367 4.607799 3.129209 45 H 4.428953 8.668082 12.652720 7.015640 7.900085 46 H 4.904740 7.477764 10.168595 4.045343 6.161286 47 H 6.771440 10.836560 14.517392 8.493549 9.611142 48 H 7.113938 9.933201 12.431491 6.284740 8.260932 6 7 8 9 10 6 N 0.000000 7 N 5.093782 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608568 10.732305 12.732952 0.000000 10 C 3.230978 2.969157 4.488047 10.390816 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587275 2.425707 3.605244 10.452175 1.545800 13 C 4.669463 3.409325 4.386219 11.829862 1.533406 14 C 3.018709 5.376503 7.009928 10.085429 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519584 4.296007 4.660026 12.929095 2.574573 17 C 5.495425 3.688844 4.700520 12.221413 2.546873 18 C 1.376535 5.988157 7.756276 6.861725 4.435827 19 C 6.849034 5.215009 5.202816 14.224126 3.864199 20 C 6.830135 4.713755 5.236724 13.573301 3.841973 21 C 6.059414 2.196954 1.323584 12.314934 3.594867 22 C 2.313965 6.459860 7.932406 7.769708 4.804973 23 C 7.391195 5.364034 5.450374 14.493997 4.329291 24 C 2.453225 6.715043 8.616114 5.392294 5.549640 25 C 6.403241 1.322767 1.352569 11.778996 4.116809 26 C 3.743573 7.843594 9.629107 4.830630 6.819557 27 C 2.828297 6.593028 8.676345 4.831227 5.636792 28 C 4.877500 8.717816 10.571919 3.509220 7.924417 29 C 4.213396 7.606958 9.708318 3.509466 6.928204 30 C 5.069973 8.615946 10.612589 2.590977 7.976356 31 C 6.464265 9.754310 11.758151 1.162663 9.295599 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973352 2.730971 4.162088 9.480834 2.159808 34 H 4.067911 3.300848 3.916562 11.132221 2.193589 35 H 2.788836 5.287387 7.161664 9.302567 2.828824 36 H 4.057099 5.499155 6.959191 11.051058 2.764484 37 H 3.250454 6.381107 7.969306 10.119605 3.498866 38 H 3.788915 1.921114 4.050898 9.739342 1.932030 39 H 5.268639 3.537997 4.939616 11.520418 2.709143 40 H 7.581022 6.051583 5.757983 15.063251 4.726869 41 H 7.571760 5.289481 5.822746 13.982254 4.712028 42 H 6.410505 3.226026 2.152651 12.919205 4.004113 43 H 3.358015 7.318725 8.674578 7.741255 5.824137 44 H 7.105974 2.102384 2.149524 11.944737 4.950609 45 H 4.108461 8.207464 9.828070 5.631447 7.095200 46 H 2.446427 5.910071 8.071858 5.650440 4.878553 47 H 5.844301 9.637738 11.410716 3.492092 8.893818 48 H 4.842048 7.791506 9.956100 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813418 4.486562 17 C 3.570395 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449979 5.905586 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832724 5.824578 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431395 22 C 3.910863 4.571902 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174590 6.526042 24 C 4.938462 5.579233 7.045051 5.325977 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680390 8.326421 6.619293 4.728364 27 C 5.218689 5.878937 7.078322 5.346728 4.120640 28 C 7.360436 7.819834 9.434183 7.689402 5.975594 29 C 6.581060 7.144676 8.348178 6.620504 5.505771 30 C 7.542275 8.027884 9.448893 7.694523 6.305336 31 C 8.916431 9.353249 10.749414 8.998845 7.715493 32 H 1.094339 2.812402 2.633396 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829974 4.230685 3.124549 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781534 3.745981 39 H 3.761997 3.869225 2.130359 3.645892 4.943598 40 H 5.145096 5.084899 3.426300 5.607371 6.464668 41 H 5.629055 5.707709 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919248 6.387166 5.615871 43 H 4.944812 5.449406 7.188716 5.797057 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979246 45 H 6.356978 6.821931 8.582120 6.943252 4.859594 46 H 4.565197 5.319217 6.248907 4.562721 3.713251 47 H 8.300201 8.702533 10.410467 8.673903 6.872184 48 H 7.043918 7.603002 8.609016 6.935612 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640170 6.814387 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286226 6.826509 4.501794 4.967786 22 C 6.654402 7.289132 1.372955 8.007501 8.555835 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917193 7.797224 1.469654 9.267083 9.165125 25 C 4.877420 4.314684 7.252682 5.542758 5.040442 26 C 9.117271 9.143837 2.509713 10.483644 10.510476 27 C 8.133886 7.595253 2.481095 9.431009 8.962490 28 C 10.316537 10.141569 3.778457 11.674536 11.520301 29 C 9.454932 8.764049 3.760550 10.735084 10.120870 30 C 10.473378 9.976698 4.270777 11.794214 11.348877 31 C 11.819975 11.195628 5.699072 13.126107 12.557731 32 H 2.736680 3.856220 4.305582 3.967576 4.822949 33 H 4.135617 4.487368 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548036 3.839395 4.089586 5.566264 4.988456 36 H 3.346991 3.002520 5.342229 4.128559 3.842475 37 H 4.527347 4.630582 4.294437 5.488991 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650572 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676732 4.781619 7.099770 4.361682 5.342922 43 H 7.572968 8.328512 2.219775 8.915371 9.581941 44 H 5.763276 4.862501 7.957091 6.323615 5.493067 45 H 9.229242 9.525595 2.744174 10.600405 10.868390 46 H 7.384660 6.650094 2.668757 8.634119 8.002319 47 H 11.240551 11.164880 4.653918 12.608460 12.543401 48 H 9.804375 8.857234 4.628126 11.028218 10.178725 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039562 8.844992 0.000000 24 C 7.829462 2.537077 9.800743 0.000000 25 C 2.089262 7.654312 5.589871 7.957173 0.000000 26 C 8.832751 3.023224 11.093416 1.402930 9.031001 27 C 8.047399 3.775618 9.772213 1.402359 7.829136 28 C 9.883692 4.406631 12.200186 2.424391 9.869755 29 C 9.185819 4.956929 11.006879 2.425270 8.778257 30 C 10.048588 5.215271 12.166165 2.801318 9.758614 31 C 11.280653 6.619936 13.437491 4.229632 10.842383 32 H 4.931894 4.210329 4.841155 5.685562 6.023752 33 H 3.201078 3.814178 6.125396 4.662883 3.870505 34 H 2.644239 4.596451 5.107484 6.057198 4.134350 35 H 6.395064 4.866625 5.723293 4.890090 6.515650 36 H 6.130176 5.780578 4.312121 6.390238 6.560754 37 H 6.992285 4.638623 5.929274 5.349258 7.579683 38 H 3.676279 5.656409 5.115815 5.627095 3.138941 39 H 4.673789 7.271879 3.372226 7.419981 4.258827 40 H 5.013294 8.508955 2.162165 9.982550 6.291768 41 H 5.752784 9.428329 2.144642 9.837123 5.505499 42 H 1.081205 6.933257 5.137606 8.217389 3.149046 43 H 7.602568 1.080620 9.816387 2.947119 8.460707 44 H 3.135031 8.473574 6.176469 8.521367 1.081467 45 H 8.944251 2.725134 11.329606 2.165027 9.367643 46 H 7.483590 4.041561 8.876610 2.146432 7.166186 47 H 10.711952 5.065678 13.185170 3.407463 10.756174 48 H 9.546124 5.899337 11.167661 3.408630 8.920589 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702554 5.025461 6.817151 6.259808 7.062598 34 H 7.053608 6.555578 8.283025 7.862060 8.645615 35 H 6.244840 4.653612 7.180620 5.842779 7.012827 36 H 7.699462 6.337513 8.754504 7.578656 8.706207 37 H 6.537414 5.502614 7.626091 6.756047 7.725654 38 H 6.922967 5.327187 7.787104 6.403096 7.564541 39 H 8.795959 7.039764 9.685865 8.116187 9.387710 40 H 11.140767 10.253879 12.380372 11.585399 12.589257 41 H 11.208759 9.502729 12.145383 10.583317 11.865249 42 H 9.154023 8.592039 10.284696 9.786199 10.577738 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592861 8.246450 10.320226 9.076168 10.086534 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382918 3.255849 0.000000 34 H 10.009838 2.600638 1.779359 0.000000 35 H 8.253061 3.058782 4.262313 4.741961 0.000000 36 H 9.983789 2.497216 4.715089 4.522287 1.776201 37 H 9.031908 2.474114 4.856189 4.871233 1.774238 38 H 8.735373 4.031689 2.595586 3.460929 3.485532 39 H 10.537997 4.316352 4.524812 4.583188 3.536931 40 H 13.947818 4.492464 6.144168 4.647942 6.436519 41 H 13.011061 5.802910 6.595920 6.117684 5.550422 42 H 11.855661 4.892666 3.584226 2.543385 6.828135 43 H 6.630502 5.142562 4.653868 5.377223 5.923069 44 H 11.074518 6.955244 4.764883 5.186565 7.110756 45 H 4.579416 6.841229 5.856588 7.034434 6.728149 46 H 4.595268 5.568565 4.592416 6.086671 3.763692 47 H 2.674669 8.952495 7.678814 9.101134 8.210649 48 H 2.674656 8.044177 6.784532 8.412417 6.042087 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982941 4.816761 0.000000 39 H 3.162295 4.703719 2.407470 0.000000 40 H 4.931361 6.133361 6.047612 4.950174 0.000000 41 H 4.514431 6.282044 4.762391 2.499009 4.299208 42 H 6.394144 7.165907 4.506796 5.344433 4.653015 43 H 6.815866 5.598938 6.651002 8.332532 9.348817 44 H 7.244217 8.325857 3.662487 4.640542 7.107500 45 H 8.026973 6.782061 7.417666 9.289810 11.168908 46 H 5.484467 4.851471 4.468839 6.039704 9.508461 47 H 9.750040 8.557662 8.798329 10.735790 13.276496 48 H 7.809852 7.144081 6.524227 8.104419 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217633 0.000000 43 H 10.473564 7.597249 0.000000 44 H 5.767379 4.166331 9.282266 0.000000 45 H 11.639412 9.143728 2.246335 10.010904 0.000000 46 H 8.494649 8.087914 4.795982 7.560286 4.296988 47 H 13.190844 11.066327 4.697613 11.212140 2.451832 48 H 10.536141 10.232567 6.345081 9.104623 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760311 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3968060022 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3540. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2910 1149. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000465 -0.000002890 -0.000001920 2 9 0.000000315 -0.000002229 -0.000000721 3 9 -0.000000123 0.000001161 -0.000000193 4 8 -0.000000185 0.000001353 0.000000563 5 7 -0.000000102 -0.000000983 0.000002724 6 7 0.000000104 -0.000000172 -0.000001291 7 7 -0.000000189 0.000000312 0.000003420 8 7 -0.000000187 -0.000001191 0.000004925 9 7 -0.000000272 0.000002467 -0.000000037 10 6 -0.000000029 0.000000067 0.000000054 11 6 0.000000149 -0.000000407 -0.000001560 12 6 0.000000092 -0.000001338 0.000001212 13 6 -0.000000028 0.000000312 0.000000040 14 6 0.000000035 0.000001014 -0.000002650 15 6 0.000000168 -0.000000983 -0.000001520 16 6 0.000000124 -0.000000805 -0.000000372 17 6 -0.000000239 0.000001768 0.000000297 18 6 0.000000212 -0.000001053 -0.000001363 19 6 0.000000103 -0.000000569 -0.000000442 20 6 -0.000000247 0.000002079 0.000000244 21 6 -0.000000038 -0.000001779 0.000003569 22 6 0.000000393 -0.000002547 -0.000001683 23 6 -0.000000117 0.000000886 -0.000000120 24 6 0.000000107 -0.000000301 -0.000001082 25 6 -0.000000228 0.000000123 0.000004706 26 6 0.000000212 -0.000001129 -0.000001143 27 6 -0.000000098 0.000001233 -0.000000698 28 6 0.000000115 -0.000000408 -0.000000896 29 6 -0.000000211 0.000001950 -0.000000443 30 6 -0.000000107 0.000001134 -0.000000550 31 6 -0.000000237 0.000001863 -0.000000234 32 1 0.000000262 -0.000001276 -0.000001974 33 1 0.000000103 -0.000001400 0.000001333 34 1 0.000000232 -0.000002371 0.000000806 35 1 -0.000000103 0.000001914 -0.000002245 36 1 -0.000000009 0.000001433 -0.000002685 37 1 0.000000137 0.000000678 -0.000003793 38 1 -0.000000269 0.000001393 0.000001695 39 1 -0.000000356 0.000002673 0.000000606 40 1 0.000000218 -0.000001479 -0.000000761 41 1 -0.000000412 0.000003196 0.000000503 42 1 0.000000180 -0.000002895 0.000003112 43 1 0.000000518 -0.000003465 -0.000001843 44 1 -0.000000450 0.000001027 0.000005622 45 1 0.000000356 -0.000002326 -0.000001482 46 1 -0.000000181 0.000001867 -0.000000623 47 1 0.000000187 -0.000001061 -0.000000984 48 1 -0.000000370 0.000003152 -0.000000124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005622 RMS 0.000001523 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 0.000000018 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= -2.27D-12 DEPred=-3.90D-11 R= 5.84D-02 Trust test= 5.84D-02 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-6.32725211D-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: 0.73125 0.26875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 -0.00000 0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 -0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 0.00000 -0.00000 2.00047 A46 2.07751 0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 -0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 -0.00000 0.00000 0.00000 2.06653 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 -0.00000 0.00000 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2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 -0.00000 0.00000 0.00000 2.09884 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 -0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14154 A85 3.14162 0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 -0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D5 -2.81055 0.00000 -0.00000 0.00000 0.00000 -2.81055 D6 -0.73050 -0.00000 -0.00000 0.00000 0.00000 -0.73050 D7 1.39076 -0.00000 -0.00000 0.00000 0.00000 1.39076 D8 3.10535 0.00000 -0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 -0.00000 0.00000 -0.00000 0.00011 D10 -0.98479 -0.00000 0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 -0.00000 0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 -0.00000 0.00000 -0.00000 -0.00000 2.11189 D14 -2.08498 -0.00000 0.00000 -0.00000 -0.00000 -2.08498 D15 -0.02558 -0.00000 0.00000 -0.00000 -0.00000 -0.02558 D16 -0.00528 0.00000 0.00000 -0.00000 0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 0.00000 0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 -0.00000 0.00000 0.00000 0.04329 D20 -0.00807 -0.00000 -0.00000 0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 -0.00000 0.00000 -0.00000 -3.12408 D22 0.00506 -0.00000 0.00000 -0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 -0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 -0.00000 0.00000 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-3.11721 -0.00000 0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91789 -0.00000 -0.00000 -0.00001 -0.00001 1.91788 D64 -1.25100 -0.00000 -0.00000 -0.00001 -0.00001 -1.25101 D65 -2.18514 -0.00000 -0.00000 -0.00001 -0.00001 -2.18515 D66 0.92915 -0.00000 -0.00000 -0.00001 -0.00001 0.92914 D67 -0.12001 -0.00000 -0.00000 -0.00001 -0.00001 -0.12003 D68 2.99428 -0.00000 -0.00000 -0.00001 -0.00001 2.99427 D69 -0.00178 -0.00000 -0.00000 0.00000 -0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 -0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 -0.00000 0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 -0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 -0.00000 0.00000 -0.00000 3.13857 D87 -3.14017 0.00000 0.00000 0.00000 0.00000 -3.14016 D88 -0.00191 -0.00000 -0.00000 0.00000 -0.00000 -0.00191 D89 -3.11895 -0.00000 -0.00002 0.00000 -0.00002 -3.11896 D90 0.02289 -0.00000 -0.00002 0.00000 -0.00002 0.02287 D91 0.02149 -0.00000 -0.00002 0.00000 -0.00002 0.02147 D92 -3.11986 -0.00000 -0.00002 0.00000 -0.00002 -3.11987 D93 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 -0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13985 -0.00000 -0.00000 0.00000 -0.00000 -3.13985 D105 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 -0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 0.00000 -0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 0.00000 3.13974 D112 -0.00106 0.00000 0.00000 -0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.174676D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701378 2.561188 2 9 0 -3.564267 -1.136309 1.728139 3 9 0 -6.998726 -1.092923 -1.443939 4 8 0 -0.864813 0.296766 -1.249730 5 7 0 -2.135896 2.031925 0.742693 6 7 0 1.551023 -1.019909 0.226951 7 7 0 -1.833865 2.740147 -0.365684 8 7 0 -3.515695 3.729787 0.759778 9 7 0 8.659679 0.910910 -1.678110 10 6 0 -1.554963 -0.206875 -0.135089 11 6 0 -0.884063 -1.560070 0.255038 12 6 0 -1.434259 0.798755 1.032660 13 6 0 -3.029956 -0.450568 -0.476178 14 6 0 -0.801538 -2.504378 -0.945391 15 6 0 0.479744 -1.381699 0.865171 16 6 0 -3.962326 -0.899076 0.459793 17 6 0 -3.507831 -0.232041 -1.769785 18 6 0 2.650982 -0.965549 1.052775 19 6 0 -5.296979 -1.122476 0.166607 20 6 0 -4.838922 -0.442343 -2.115221 21 6 0 -3.140146 2.632419 1.397447 22 6 0 2.402169 -1.304276 2.359819 23 6 0 -5.712413 -0.884551 -1.134646 24 6 0 3.947839 -0.566669 0.488028 25 6 0 -2.691184 3.746063 -0.312303 26 6 0 5.110758 -0.517854 1.271258 27 6 0 4.033827 -0.223853 -0.869062 28 6 0 6.322873 -0.138899 0.720193 29 6 0 5.241083 0.156619 -1.431948 30 6 0 6.395035 0.201297 -0.638400 31 6 0 7.643434 0.592501 -1.211584 32 1 0 -1.525319 -2.012132 1.017934 33 1 0 -0.377112 1.029836 1.187026 34 1 0 -1.850471 0.392189 1.954320 35 1 0 -0.146615 -2.086702 -1.711492 36 1 0 -1.792527 -2.664950 -1.377586 37 1 0 -0.401288 -3.472325 -0.633015 38 1 0 -1.066620 1.250623 -1.305542 39 1 0 -2.801701 0.105755 -2.519908 40 1 0 -5.984012 -1.469552 0.929081 41 1 0 -5.197461 -0.269582 -3.123647 42 1 0 -3.552824 2.246286 2.319186 43 1 0 3.084785 -1.344050 3.196593 44 1 0 -2.712588 4.514160 -1.073315 45 1 0 5.075942 -0.778939 2.323693 46 1 0 3.135680 -0.260268 -1.475052 47 1 0 7.215941 -0.105018 1.334898 48 1 0 5.296551 0.419994 -2.482869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596229 4.267137 6.292364 0.000000 5 N 5.057322 3.612348 6.180060 2.931924 0.000000 6 N 2.560017 5.332289 8.711797 3.122576 4.813839 7 N 5.913826 4.733424 6.521568 2.773213 1.349556 8 N 7.137518 4.961751 6.344005 4.780265 2.187893 9 N 9.346055 12.853735 15.787838 9.553880 11.120315 10 C 3.849572 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655243 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080692 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254166 9.968283 4.388141 5.656430 19 C 6.530140 2.332566 2.343219 4.864602 4.502729 20 C 7.395746 4.108254 2.353428 4.133873 4.647152 21 C 5.939211 3.806908 6.069620 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124972 5.859979 23 C 7.489815 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635057 11.128195 5.189117 6.620375 25 C 7.055328 5.363137 6.576572 4.013982 2.087973 26 C 4.698442 8.709034 12.423469 6.536545 7.700308 27 C 4.972833 8.081402 11.081650 4.940913 6.764005 28 C 6.072930 9.988309 13.529915 7.465469 8.732912 29 C 6.289789 9.444152 12.303431 6.110221 7.916164 30 C 6.761423 10.323633 13.480235 7.286167 8.833765 31 C 8.185746 11.715090 14.740675 8.513470 10.076032 32 H 2.767335 2.329971 6.071569 3.302965 4.099141 33 H 3.258781 3.891393 7.434638 2.590950 2.072422 34 H 3.393677 2.307501 6.344939 3.353590 2.058698 35 H 4.382843 4.941119 6.928968 2.531788 5.190698 36 H 4.786445 3.888616 5.438766 3.106246 5.164699 37 H 3.829635 4.586552 7.060123 3.847237 5.932807 38 H 5.193102 4.597706 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846816 40 H 6.933464 2.569963 2.608202 5.837234 5.206062 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844855 3.433863 6.098004 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169391 6.683887 44 H 7.989768 6.364063 7.067369 4.607798 3.129209 45 H 4.428952 8.668080 12.652717 7.015630 7.900071 46 H 4.904742 7.477778 10.168601 4.045367 6.161335 47 H 6.771439 10.836562 14.517391 8.493545 9.611144 48 H 7.113939 9.933216 12.431497 6.284761 8.260983 6 7 8 9 10 6 N 0.000000 7 N 5.093791 0.000000 8 N 6.965281 2.252688 0.000000 9 N 7.608569 10.732336 12.732993 0.000000 10 C 3.230982 2.969157 4.488046 10.390826 0.000000 11 C 2.494435 4.447391 5.929826 10.046185 1.559950 12 C 3.587286 2.425707 3.605244 10.452199 1.545800 13 C 4.669465 3.409326 4.386217 11.829870 1.533406 14 C 3.018705 5.376505 7.009926 10.085421 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519587 4.296010 4.660026 12.929103 2.574573 17 C 5.495426 3.688844 4.700515 12.221418 2.546873 18 C 1.376536 5.988160 7.756283 6.861725 4.435829 19 C 6.849036 5.215012 5.202815 14.224132 3.864198 20 C 6.830136 4.713756 5.236719 13.573305 3.841973 21 C 6.059425 2.196954 1.323584 12.314972 3.594866 22 C 2.313965 6.459853 7.932404 7.769707 4.804971 23 C 7.391196 5.364036 5.450370 14.494002 4.329291 24 C 2.453225 6.715054 8.616131 5.392294 5.549644 25 C 6.403250 1.322767 1.352569 11.779033 4.116809 26 C 3.743574 7.843592 9.629109 4.830630 6.819556 27 C 2.828297 6.593064 8.676385 4.831227 5.636805 28 C 4.877501 8.717821 10.571930 3.509220 7.924419 29 C 4.213396 7.606998 9.708365 3.509466 6.928218 30 C 5.069973 8.615969 10.612621 2.590977 7.976365 31 C 6.464265 9.754339 11.758188 1.162663 9.295609 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973365 2.730970 4.162088 9.480862 2.159808 34 H 4.067922 3.300848 3.916562 11.132245 2.193589 35 H 2.788832 5.287389 7.161664 9.302560 2.828824 36 H 4.057096 5.499157 6.959188 11.051050 2.764484 37 H 3.250447 6.381109 7.969305 10.119590 3.498866 38 H 3.788919 1.921114 4.050897 9.739359 1.932030 39 H 5.268639 3.537995 4.939609 11.520422 2.709143 40 H 7.581024 6.051587 5.757984 15.063258 4.726869 41 H 7.571760 5.289481 5.822739 13.982256 4.712028 42 H 6.410517 3.226026 2.152651 12.919243 4.004111 43 H 3.358015 7.318716 8.674574 7.741255 5.824134 44 H 7.105982 2.102384 2.149524 11.944775 4.950609 45 H 4.108461 8.207445 9.828055 5.631447 7.095193 46 H 2.446427 5.910123 8.071913 5.650439 4.878573 47 H 5.844302 9.637735 11.410719 3.492092 8.893817 48 H 4.842048 7.791560 9.956162 3.492745 7.269682 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832720 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431397 22 C 3.910863 4.571900 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579246 7.045054 5.325973 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680392 8.326420 6.619294 4.728364 27 C 5.218690 5.878966 7.078332 5.346716 4.120640 28 C 7.360436 7.819842 9.434185 7.689401 5.975594 29 C 6.581061 7.144706 8.348189 6.620492 5.505772 30 C 7.542276 8.027905 9.448899 7.694517 6.305337 31 C 8.916432 9.353272 10.749422 8.998838 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943598 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707707 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919244 6.387162 5.615874 43 H 4.944812 5.449402 7.188714 5.797060 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979245 45 H 6.356978 6.821921 8.582115 6.943258 4.859593 46 H 4.565198 5.319257 6.248922 4.562703 3.713253 47 H 8.300201 8.702535 10.410466 8.673904 6.872184 48 H 7.043918 7.603040 8.609030 6.935596 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286221 6.826518 4.501792 4.967780 22 C 6.654403 7.289130 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917197 7.797225 1.469654 9.267086 9.165126 25 C 4.877422 4.314682 7.252687 5.542760 5.040440 26 C 9.117272 9.143835 2.509713 10.483644 10.510474 27 C 8.133895 7.595260 2.481095 9.431016 8.962495 28 C 10.316540 10.141569 3.778457 11.674538 11.520300 29 C 9.454941 8.764057 3.760550 10.735092 10.120876 30 C 10.473385 9.976702 4.270777 11.794219 11.348880 31 C 11.819982 11.195632 5.699072 13.126113 12.557734 32 H 2.736681 3.856223 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628903 5.466149 5.742812 34 H 2.891524 4.123769 4.787412 4.167559 5.117465 35 H 4.548031 3.839394 4.089585 5.566259 4.988453 36 H 3.346984 3.002522 5.342227 4.128552 3.842475 37 H 4.527343 4.630583 4.294434 5.488987 5.574076 38 H 4.015311 2.893670 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781612 7.099781 4.361677 5.342914 43 H 7.572969 8.328510 2.219776 8.915373 9.581940 44 H 5.763279 4.862500 7.957094 6.323618 5.493067 45 H 9.229239 9.525589 2.744173 10.600402 10.868385 46 H 7.384672 6.650105 2.668757 8.634128 8.002327 47 H 11.240551 11.164878 4.653918 12.608461 12.543398 48 H 9.804388 8.857245 4.628126 11.028228 10.178733 21 22 23 24 25 21 C 0.000000 22 C 6.865929 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829479 2.537077 9.800745 0.000000 25 C 2.089262 7.654306 5.589871 7.957186 0.000000 26 C 8.832755 3.023223 11.093416 1.402930 9.030999 27 C 8.047437 3.775618 9.772219 1.402359 7.829175 28 C 9.883704 4.406631 12.200186 2.424391 9.869762 29 C 9.185862 4.956929 11.006885 2.425270 8.778301 30 C 10.048617 5.215270 12.166168 2.801318 9.758642 31 C 11.280688 6.619935 13.437495 4.229632 10.842416 32 H 4.931892 4.210329 4.841157 5.685562 6.023751 33 H 3.201079 3.814174 6.125396 4.662899 3.870505 34 H 2.644239 4.596452 5.107483 6.057212 4.134350 35 H 6.395064 4.866627 5.723289 4.890086 6.515651 36 H 6.130172 5.780579 4.312117 6.390235 6.560755 37 H 6.992283 4.638627 5.929272 5.349250 7.579684 38 H 3.676278 5.656401 5.115816 5.627099 3.138941 39 H 4.673783 7.271876 3.372226 7.419981 4.258823 40 H 5.013293 8.508957 2.162165 9.982554 6.291771 41 H 5.752778 9.428328 2.144642 9.837122 5.505496 42 H 1.081205 6.933259 5.137598 8.217408 3.149046 43 H 7.602566 1.080620 9.816388 2.947119 8.460699 44 H 3.135031 8.473567 6.176471 8.521379 1.081467 45 H 8.944239 2.725133 11.329602 2.165027 9.367624 46 H 7.483641 4.041562 8.876619 2.146432 7.166241 47 H 10.711957 5.065677 13.185168 3.407463 10.756172 48 H 9.546179 5.899338 11.167670 3.408630 8.920650 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137002 8.074141 7.515956 8.388964 33 H 5.702557 5.025497 6.817160 6.259844 7.062623 34 H 7.053613 6.555605 8.283035 7.862089 8.645635 35 H 6.244841 4.653600 7.180620 5.842767 7.012821 36 H 7.699463 6.337503 8.754503 7.578646 8.706201 37 H 6.537415 5.502593 7.626089 6.756025 7.725641 38 H 6.922962 5.327209 7.787104 6.403120 7.564553 39 H 8.795955 7.039771 9.685864 8.116194 9.387713 40 H 11.140769 10.253886 12.380375 11.585407 12.589263 41 H 11.208756 9.502732 12.145381 10.583322 11.865250 42 H 9.154030 8.592076 10.284711 9.786241 10.577769 43 H 2.914461 4.322624 4.250901 5.322126 5.296510 44 H 9.592858 8.246490 10.320232 9.076214 10.086562 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382944 3.255847 0.000000 34 H 10.009861 2.600635 1.779359 0.000000 35 H 8.253054 3.058782 4.262317 4.741962 0.000000 36 H 9.983782 2.497216 4.715090 4.522285 1.776201 37 H 9.031894 2.474114 4.856190 4.871233 1.774238 38 H 8.735388 4.031689 2.595585 3.460929 3.485534 39 H 10.538002 4.316355 4.524811 4.583187 3.536932 40 H 13.947824 4.492464 6.144168 4.647941 6.436513 41 H 13.011063 5.802913 6.595919 6.117682 5.550420 42 H 11.855696 4.892663 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653862 5.377223 5.923071 44 H 11.074553 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841229 5.856576 7.034428 6.728155 46 H 4.595267 5.568565 4.592465 6.086706 3.763672 47 H 2.674669 8.952495 7.678816 9.101139 8.210651 48 H 2.674656 8.044176 6.784578 8.412452 6.042070 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407470 0.000000 40 H 4.931352 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344426 4.653011 43 H 6.815868 5.598942 6.650994 8.332529 9.348820 44 H 7.244219 8.325858 3.662487 4.640539 7.107504 45 H 8.026978 6.782072 7.417651 9.289802 11.168907 46 H 5.484452 4.851440 4.468876 6.039717 9.508470 47 H 9.750042 8.557664 8.798324 10.735786 13.276498 48 H 7.809838 7.144052 6.524262 8.104431 11.935782 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473563 7.597250 0.000000 44 H 5.767377 4.166331 9.282256 0.000000 45 H 11.639407 9.143720 2.246333 10.010882 0.000000 46 H 8.494656 8.087962 4.795982 7.560343 4.296988 47 H 13.190840 11.066334 4.697612 11.212136 2.451832 48 H 10.536148 10.232620 6.345081 9.104688 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964462107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 4.54D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000446 -0.000002899 -0.000001939 2 9 0.000000299 -0.000002227 -0.000000688 3 9 -0.000000127 0.000001161 -0.000000188 4 8 -0.000000200 0.000001345 0.000000557 5 7 0.000000036 -0.000001031 0.000002672 6 7 0.000000111 -0.000000172 -0.000001226 7 7 -0.000000293 0.000000254 0.000003530 8 7 -0.000000139 -0.000001057 0.000004794 9 7 -0.000000351 0.000002457 0.000000002 10 6 0.000000006 0.000000008 0.000000110 11 6 0.000000128 -0.000000353 -0.000001555 12 6 0.000000070 -0.000001271 0.000001222 13 6 -0.000000038 0.000000328 -0.000000026 14 6 0.000000037 0.000001004 -0.000002638 15 6 0.000000227 -0.000000969 -0.000001555 16 6 0.000000113 -0.000000815 -0.000000379 17 6 -0.000000231 0.000001758 0.000000322 18 6 0.000000193 -0.000001038 -0.000001367 19 6 0.000000078 -0.000000559 -0.000000464 20 6 -0.000000268 0.000002062 0.000000271 21 6 0.000000035 -0.000001841 0.000003521 22 6 0.000000429 -0.000002554 -0.000001732 23 6 -0.000000082 0.000000905 -0.000000138 24 6 0.000000107 -0.000000328 -0.000001051 25 6 -0.000000304 0.000000144 0.000004755 26 6 0.000000150 -0.000001145 -0.000001214 27 6 -0.000000149 0.000001226 -0.000000642 28 6 0.000000066 -0.000000477 -0.000000771 29 6 -0.000000327 0.000001968 -0.000000486 30 6 -0.000000175 0.000001111 -0.000000478 31 6 0.000000064 0.000001950 -0.000000382 32 1 0.000000267 -0.000001290 -0.000001979 33 1 0.000000079 -0.000001398 0.000001332 34 1 0.000000236 -0.000002374 0.000000809 35 1 -0.000000095 0.000001924 -0.000002253 36 1 -0.000000018 0.000001430 -0.000002691 37 1 0.000000143 0.000000670 -0.000003799 38 1 -0.000000253 0.000001401 0.000001660 39 1 -0.000000348 0.000002657 0.000000607 40 1 0.000000220 -0.000001474 -0.000000754 41 1 -0.000000407 0.000003192 0.000000507 42 1 0.000000146 -0.000002907 0.000003185 43 1 0.000000515 -0.000003462 -0.000001847 44 1 -0.000000455 0.000001021 0.000005625 45 1 0.000000377 -0.000002352 -0.000001478 46 1 -0.000000178 0.000001891 -0.000000609 47 1 0.000000214 -0.000001075 -0.000001001 48 1 -0.000000352 0.000003197 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001525 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 0.000000035 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= -2.41D-11 DEPred=-5.17D-12 R= 4.66D+00 Trust test= 4.66D+00 RLast= 4.54D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-2.85161572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29836 0.70164 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 -0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 -0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 0.00000 -0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93173 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 -0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.036031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701389 2.561187 2 9 0 -3.564266 -1.136301 1.728143 3 9 0 -6.998728 -1.092919 -1.443931 4 8 0 -0.864812 0.296757 -1.249735 5 7 0 -2.135888 2.031925 0.742685 6 7 0 1.551021 -1.019911 0.226953 7 7 0 -1.833859 2.740143 -0.365695 8 7 0 -3.515683 3.729791 0.759769 9 7 0 8.659672 0.910931 -1.678104 10 6 0 -1.554962 -0.206878 -0.135091 11 6 0 -0.884065 -1.560074 0.255039 12 6 0 -1.434254 0.798755 1.032655 13 6 0 -3.029956 -0.450570 -0.476177 14 6 0 -0.801541 -2.504385 -0.945388 15 6 0 0.479743 -1.381704 0.865171 16 6 0 -3.962326 -0.899071 0.459797 17 6 0 -3.507833 -0.232047 -1.769785 18 6 0 2.650981 -0.965554 1.052776 19 6 0 -5.296980 -1.122470 0.166613 20 6 0 -4.838925 -0.442347 -2.115218 21 6 0 -3.140136 2.632425 1.397440 22 6 0 2.402168 -1.304286 2.359819 23 6 0 -5.712415 -0.884550 -1.134640 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691176 3.746061 -0.312315 26 6 0 5.110759 -0.517871 1.271256 27 6 0 4.033820 -0.223833 -0.869055 28 6 0 6.322873 -0.138910 0.720192 29 6 0 5.241075 0.156645 -1.431940 30 6 0 6.395031 0.201307 -0.638395 31 6 0 7.643428 0.592517 -1.211579 32 1 0 -1.525321 -2.012133 1.017936 33 1 0 -0.377106 1.029834 1.187017 34 1 0 -1.850465 0.392193 1.954317 35 1 0 -0.146617 -2.086712 -1.711489 36 1 0 -1.792530 -2.664956 -1.377583 37 1 0 -0.401292 -3.472331 -0.633010 38 1 0 -1.066619 1.250615 -1.305550 39 1 0 -2.801702 0.105744 -2.519910 40 1 0 -5.984013 -1.469541 0.929090 41 1 0 -5.197464 -0.269590 -3.123644 42 1 0 -3.552812 2.246295 2.319181 43 1 0 3.084785 -1.344062 3.196593 44 1 0 -2.712580 4.514155 -1.073330 45 1 0 5.075947 -0.778973 2.323687 46 1 0 3.135670 -0.260236 -1.475042 47 1 0 7.215944 -0.105042 1.334894 48 1 0 5.296540 0.420036 -2.482858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596234 4.267137 6.292363 0.000000 5 N 5.057329 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711797 3.122575 4.813833 7 N 5.913833 4.733422 6.521567 2.773213 1.349556 8 N 7.137524 4.961749 6.344007 4.780266 2.187893 9 N 9.346055 12.853729 15.787836 9.553875 11.120296 10 C 3.849576 2.893574 5.668574 1.404416 2.473905 11 C 2.830285 3.087571 6.363477 2.390091 3.835012 12 C 3.655250 2.960590 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080695 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832170 3.016271 4.302254 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968283 4.388142 5.656426 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647154 21 C 5.939218 3.806907 6.069622 4.199996 1.340827 22 C 1.710502 6.002130 10.143473 5.124976 5.859982 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128194 5.189116 6.620366 25 C 7.055335 5.363135 6.576572 4.013982 2.087973 26 C 4.698442 8.709033 12.423470 6.536548 7.700308 27 C 4.972833 8.081395 11.081648 4.940904 6.763982 28 C 6.072931 9.988306 13.529916 7.465470 8.732907 29 C 6.289789 9.444144 12.303428 6.110212 7.916139 30 C 6.761423 10.323628 13.480233 7.286163 8.833749 31 C 8.185746 11.715084 14.740673 8.513465 10.076015 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258789 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344940 3.353590 2.058698 35 H 4.382840 4.941121 6.928972 2.531787 5.190698 36 H 4.786443 3.888621 5.438769 3.106244 5.164700 37 H 3.829629 4.586555 7.060124 3.847237 5.932807 38 H 5.193108 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846818 40 H 6.933463 2.569963 2.608202 5.837234 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844860 3.433862 6.098008 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169395 6.683890 44 H 7.989776 6.364061 7.067369 4.607799 3.129209 45 H 4.428953 8.668082 12.652719 7.015637 7.900082 46 H 4.904741 7.477769 10.168597 4.045351 6.161302 47 H 6.771440 10.836561 14.517392 8.493549 9.611145 48 H 7.113939 9.933206 12.431493 6.284747 8.260950 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965275 2.252688 0.000000 9 N 7.608568 10.732317 12.732968 0.000000 10 C 3.230980 2.969157 4.488047 10.390820 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587279 2.425707 3.605244 10.452184 1.545800 13 C 4.669464 3.409326 4.386218 11.829866 1.533406 14 C 3.018708 5.376504 7.009927 10.085426 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660026 12.929098 2.574573 17 C 5.495425 3.688844 4.700518 12.221415 2.546873 18 C 1.376535 5.988158 7.756279 6.861725 4.435828 19 C 6.849035 5.215010 5.202815 14.224129 3.864198 20 C 6.830136 4.713756 5.236721 13.573303 3.841973 21 C 6.059418 2.196954 1.323584 12.314949 3.594866 22 C 2.313965 6.459857 7.932406 7.769708 4.804972 23 C 7.391196 5.364035 5.450372 14.493999 4.329291 24 C 2.453225 6.715047 8.616121 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779011 4.116809 26 C 3.743574 7.843595 9.629110 4.830630 6.819557 27 C 2.828297 6.593040 8.676359 4.831228 5.636796 28 C 4.877501 8.717819 10.571925 3.509220 7.924418 29 C 4.213396 7.606972 9.708335 3.509466 6.928209 30 C 5.069973 8.615955 10.612602 2.590977 7.976359 31 C 6.464265 9.754321 11.758166 1.162663 9.295603 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973357 2.730971 4.162088 9.480845 2.159808 34 H 4.067915 3.300848 3.916562 11.132230 2.193589 35 H 2.788834 5.287388 7.161664 9.302564 2.828824 36 H 4.057098 5.499156 6.959189 11.051055 2.764484 37 H 3.250451 6.381108 7.969305 10.119600 3.498866 38 H 3.788917 1.921114 4.050897 9.739349 1.932030 39 H 5.268639 3.537996 4.939613 11.520420 2.709143 40 H 7.581022 6.051585 5.757983 15.063254 4.726869 41 H 7.571760 5.289482 5.822742 13.982255 4.712028 42 H 6.410510 3.226026 2.152651 12.919220 4.004112 43 H 3.358015 7.318721 8.674576 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944752 4.950609 45 H 4.108461 8.207458 9.828067 5.631447 7.095198 46 H 2.446427 5.910088 8.071877 5.650440 4.878560 47 H 5.844302 9.637739 11.410720 3.492092 8.893819 48 H 4.842048 7.791525 9.956122 3.492745 7.269670 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449982 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609354 6.111029 5.431395 22 C 3.910863 4.571901 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579238 7.045052 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680391 8.326421 6.619293 4.728364 27 C 5.218689 5.878947 7.078326 5.346724 4.120640 28 C 7.360436 7.819838 9.434184 7.689401 5.975594 29 C 6.581060 7.144687 8.348182 6.620500 5.505772 30 C 7.542275 8.027892 9.448896 7.694521 6.305336 31 C 8.916432 9.353258 10.749417 8.998842 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084898 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919246 6.387164 5.615872 43 H 4.944812 5.449404 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821929 8.582118 6.943253 4.859594 46 H 4.565197 5.319231 6.248912 4.562715 3.713252 47 H 8.300201 8.702535 10.410467 8.673903 6.872184 48 H 7.043918 7.603015 8.609021 6.935606 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826512 4.501793 4.967783 22 C 6.654402 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797224 1.469654 9.267084 9.165126 25 C 4.877421 4.314683 7.252684 5.542759 5.040441 26 C 9.117272 9.143836 2.509713 10.483644 10.510476 27 C 8.133889 7.595256 2.481095 9.431011 8.962492 28 C 10.316538 10.141569 3.778457 11.674537 11.520301 29 C 9.454935 8.764052 3.760550 10.735087 10.120872 30 C 10.473380 9.976700 4.270777 11.794216 11.348879 31 C 11.819978 11.195630 5.699072 13.126109 12.557732 32 H 2.736680 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742812 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548034 3.839395 4.089586 5.566262 4.988455 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527345 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676730 4.781615 7.099774 4.361679 5.342918 43 H 7.572968 8.328511 2.219775 8.915372 9.581941 44 H 5.763277 4.862501 7.957092 6.323616 5.493067 45 H 9.229241 9.525593 2.744174 10.600404 10.868389 46 H 7.384664 6.650098 2.668757 8.634122 8.002321 47 H 11.240551 11.164880 4.653918 12.608461 12.543400 48 H 9.804379 8.857238 4.628126 11.028221 10.178728 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039559 8.844992 0.000000 24 C 7.829469 2.537077 9.800744 0.000000 25 C 2.089262 7.654310 5.589871 7.957178 0.000000 26 C 8.832754 3.023223 11.093416 1.402930 9.031002 27 C 8.047412 3.775618 9.772215 1.402359 7.829150 28 C 9.883698 4.406631 12.200186 2.424391 9.869759 29 C 9.185835 4.956929 11.006881 2.425270 8.778273 30 C 10.048600 5.215270 12.166166 2.801318 9.758625 31 C 11.280667 6.619936 13.437493 4.229632 10.842396 32 H 4.931893 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662889 3.870505 34 H 2.644239 4.596451 5.107483 6.057203 4.134350 35 H 6.395064 4.866625 5.723292 4.890088 6.515651 36 H 6.130174 5.780578 4.312119 6.390237 6.560754 37 H 6.992284 4.638625 5.929273 5.349255 7.579683 38 H 3.676278 5.656406 5.115815 5.627096 3.138941 39 H 4.673787 7.271878 3.372226 7.419981 4.258826 40 H 5.013293 8.508956 2.162165 9.982552 6.291770 41 H 5.752781 9.428329 2.144642 9.837123 5.505498 42 H 1.081205 6.933258 5.137602 8.217397 3.149046 43 H 7.602567 1.080620 9.816387 2.947119 8.460704 44 H 3.135031 8.473572 6.176470 8.521371 1.081467 45 H 8.944249 2.725134 11.329605 2.165027 9.367638 46 H 7.483607 4.041562 8.876613 2.146432 7.166204 47 H 10.711956 5.065677 13.185170 3.407463 10.756175 48 H 9.546144 5.899337 11.167664 3.408630 8.920610 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515956 8.388964 33 H 5.702556 5.025474 6.817155 6.259821 7.062608 34 H 7.053611 6.555587 8.283030 7.862071 8.645623 35 H 6.244840 4.653608 7.180620 5.842775 7.012825 36 H 7.699462 6.337510 8.754503 7.578653 8.706205 37 H 6.537413 5.502607 7.626090 6.756039 7.725649 38 H 6.922966 5.327194 7.787104 6.403104 7.564546 39 H 8.795958 7.039766 9.685865 8.116189 9.387711 40 H 11.140768 10.253881 12.380373 11.585402 12.589259 41 H 11.208758 9.502730 12.145383 10.583319 11.865250 42 H 9.154027 8.592052 10.284703 9.786214 10.577750 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592862 8.246464 10.320230 9.076184 10.086545 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382928 3.255848 0.000000 34 H 10.009847 2.600637 1.779359 0.000000 35 H 8.253059 3.058782 4.262314 4.741962 0.000000 36 H 9.983787 2.497216 4.715089 4.522286 1.776201 37 H 9.031903 2.474114 4.856189 4.871233 1.774238 38 H 8.735379 4.031689 2.595585 3.460929 3.485533 39 H 10.537999 4.316353 4.524811 4.583188 3.536932 40 H 13.947820 4.492464 6.144168 4.647941 6.436517 41 H 13.011063 5.802911 6.595920 6.117683 5.550421 42 H 11.855675 4.892665 3.584226 2.543385 6.828134 43 H 6.630501 5.142562 4.653866 5.377223 5.923070 44 H 11.074532 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841229 5.856586 7.034433 6.728150 46 H 4.595268 5.568565 4.592433 6.086683 3.763685 47 H 2.674670 8.952495 7.678816 9.101137 8.210649 48 H 2.674656 8.044177 6.784548 8.412429 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394141 7.165905 4.506796 5.344429 4.653013 43 H 6.815867 5.598940 6.650999 8.332531 9.348818 44 H 7.244218 8.325857 3.662487 4.640541 7.107501 45 H 8.026974 6.782064 7.417662 9.289807 11.168908 46 H 5.484463 4.851462 4.468851 6.039709 9.508464 47 H 9.750040 8.557661 8.798329 10.735789 13.276497 48 H 7.809847 7.144071 6.524239 8.104423 11.935776 41 42 43 44 45 41 H 0.000000 42 H 6.217629 0.000000 43 H 10.473564 7.597250 0.000000 44 H 5.767379 4.166331 9.282262 0.000000 45 H 11.639411 9.143727 2.246334 10.010898 0.000000 46 H 8.494652 8.087930 4.795982 7.560305 4.296988 47 H 13.190843 11.066332 4.697613 11.212141 2.451832 48 H 10.536143 10.232586 6.345081 9.104646 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966689246 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2642. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2289 1761. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 590. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.10D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000460 -0.000002888 -0.000001939 2 9 0.000000304 -0.000002230 -0.000000700 3 9 -0.000000127 0.000001160 -0.000000192 4 8 -0.000000191 0.000001346 0.000000563 5 7 -0.000000027 -0.000001045 0.000002741 6 7 0.000000088 -0.000000186 -0.000001264 7 7 -0.000000240 0.000000281 0.000003486 8 7 -0.000000132 -0.000001127 0.000004811 9 7 -0.000000299 0.000002466 -0.000000024 10 6 -0.000000015 0.000000023 0.000000094 11 6 0.000000134 -0.000000368 -0.000001542 12 6 0.000000091 -0.000001297 0.000001212 13 6 -0.000000044 0.000000319 0.000000001 14 6 0.000000033 0.000001005 -0.000002634 15 6 0.000000203 -0.000000974 -0.000001540 16 6 0.000000117 -0.000000807 -0.000000401 17 6 -0.000000220 0.000001764 0.000000329 18 6 0.000000199 -0.000001045 -0.000001347 19 6 0.000000098 -0.000000563 -0.000000453 20 6 -0.000000261 0.000002071 0.000000256 21 6 0.000000013 -0.000001809 0.000003514 22 6 0.000000402 -0.000002551 -0.000001703 23 6 -0.000000102 0.000000891 -0.000000120 24 6 0.000000098 -0.000000315 -0.000001085 25 6 -0.000000321 0.000000187 0.000004754 26 6 0.000000212 -0.000001131 -0.000001179 27 6 -0.000000104 0.000001243 -0.000000692 28 6 0.000000109 -0.000000425 -0.000000919 29 6 -0.000000204 0.000001963 -0.000000416 30 6 -0.000000111 0.000001128 -0.000000525 31 6 -0.000000205 0.000001869 -0.000000253 32 1 0.000000274 -0.000001281 -0.000001987 33 1 0.000000085 -0.000001397 0.000001333 34 1 0.000000236 -0.000002369 0.000000805 35 1 -0.000000094 0.000001922 -0.000002257 36 1 -0.000000014 0.000001430 -0.000002691 37 1 0.000000142 0.000000672 -0.000003800 38 1 -0.000000262 0.000001400 0.000001673 39 1 -0.000000353 0.000002669 0.000000608 40 1 0.000000220 -0.000001479 -0.000000759 41 1 -0.000000411 0.000003197 0.000000502 42 1 0.000000160 -0.000002907 0.000003153 43 1 0.000000519 -0.000003461 -0.000001843 44 1 -0.000000448 0.000001016 0.000005630 45 1 0.000000362 -0.000002334 -0.000001462 46 1 -0.000000186 0.000001870 -0.000000615 47 1 0.000000182 -0.000001064 -0.000000992 48 1 -0.000000367 0.000003162 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005630 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000032 RMS 0.000000005 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= 4.64D-11 DEPred=-9.04D-12 R=-5.13D+00 Trust test=-5.13D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-3.81961491D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231683D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000725 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 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0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 0.00000 0.00000 0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.14016 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11895 0.00000 0.00000 0.00001 0.00001 -3.11894 D90 0.02289 0.00000 0.00000 0.00001 0.00001 0.02290 D91 0.02149 0.00000 0.00000 0.00001 0.00001 0.02150 D92 -3.11986 0.00000 0.00000 0.00001 0.00001 -3.11985 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D102 0.00199 -0.00000 0.00000 0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13985 -0.00000 0.00000 0.00000 0.00000 -3.13984 D105 3.14140 0.00000 0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.892899D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701383 2.561191 2 9 0 -3.564267 -1.136301 1.728143 3 9 0 -6.998727 -1.092922 -1.443935 4 8 0 -0.864812 0.296757 -1.249733 5 7 0 -2.135890 2.031926 0.742684 6 7 0 1.551022 -1.019910 0.226955 7 7 0 -1.833859 2.740143 -0.365695 8 7 0 -3.515687 3.729790 0.759764 9 7 0 8.659672 0.910928 -1.678107 10 6 0 -1.554962 -0.206878 -0.135089 11 6 0 -0.884064 -1.560073 0.255042 12 6 0 -1.434256 0.798756 1.032656 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801540 -2.504385 -0.945384 15 6 0 0.479743 -1.381702 0.865174 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507831 -0.232048 -1.769785 18 6 0 2.650981 -0.965552 1.052778 19 6 0 -5.296979 -1.122471 0.166611 20 6 0 -4.838922 -0.442349 -2.115219 21 6 0 -3.140140 2.632425 1.397436 22 6 0 2.402169 -1.304281 2.359821 23 6 0 -5.712414 -0.884552 -1.134642 24 6 0 3.947837 -0.566669 0.488031 25 6 0 -2.691177 3.746061 -0.312318 26 6 0 5.110763 -0.517884 1.271252 27 6 0 4.033817 -0.223821 -0.869052 28 6 0 6.322876 -0.138924 0.720187 29 6 0 5.241072 0.156656 -1.431938 30 6 0 6.395031 0.201306 -0.638397 31 6 0 7.643428 0.592515 -1.211582 32 1 0 -1.525320 -2.012131 1.017939 33 1 0 -0.377109 1.029836 1.187020 34 1 0 -1.850468 0.392195 1.954317 35 1 0 -0.146616 -2.086712 -1.711486 36 1 0 -1.792529 -2.664957 -1.377578 37 1 0 -0.401291 -3.472331 -0.633005 38 1 0 -1.066618 1.250615 -1.305548 39 1 0 -2.801700 0.105744 -2.519910 40 1 0 -5.984013 -1.469543 0.929087 41 1 0 -5.197461 -0.269592 -3.123646 42 1 0 -3.552818 2.246295 2.319177 43 1 0 3.084786 -1.344054 3.196595 44 1 0 -2.712580 4.514155 -1.073333 45 1 0 5.075954 -0.778997 2.323681 46 1 0 3.135665 -0.260214 -1.475036 47 1 0 7.215950 -0.105066 1.334886 48 1 0 5.296534 0.420058 -2.482853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596233 4.267138 6.292363 0.000000 5 N 5.057327 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813834 7 N 5.913831 4.733423 6.521568 2.773213 1.349556 8 N 7.137524 4.961750 6.344006 4.780265 2.187893 9 N 9.346055 12.853730 15.787834 9.553873 11.120298 10 C 3.849575 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655249 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080694 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656428 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806907 6.069620 4.199996 1.340827 22 C 1.710502 6.002133 10.143474 5.124974 5.859982 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128193 5.189115 6.620369 25 C 7.055334 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709037 12.423471 6.536550 7.700318 27 C 4.972833 8.081394 11.081644 4.940899 6.763976 28 C 6.072931 9.988310 13.529916 7.465471 8.732916 29 C 6.289789 9.444144 12.303424 6.110207 7.916134 30 C 6.761423 10.323629 13.480232 7.286161 8.833752 31 C 8.185746 11.715085 14.740671 8.513464 10.076017 32 H 2.767335 2.329973 6.071568 3.302965 4.099141 33 H 3.258787 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941120 6.928969 2.531787 5.190698 36 H 4.786443 3.888619 5.438767 3.106245 5.164700 37 H 3.829630 4.586554 7.060124 3.847237 5.932807 38 H 5.193106 4.597706 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846817 40 H 6.933465 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442308 42 H 5.844861 3.433862 6.098005 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169393 6.683889 44 H 7.989774 6.364062 7.067370 4.607798 3.129209 45 H 4.428953 8.668088 12.652722 7.015641 7.900097 46 H 4.904741 7.477765 10.168592 4.045341 6.161289 47 H 6.771440 10.836567 14.517394 8.493551 9.611158 48 H 7.113938 9.933204 12.431488 6.284740 8.260940 6 7 8 9 10 6 N 0.000000 7 N 5.093786 0.000000 8 N 6.965277 2.252688 0.000000 9 N 7.608568 10.732318 12.732971 0.000000 10 C 3.230980 2.969157 4.488046 10.390820 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587281 2.425707 3.605244 10.452186 1.545800 13 C 4.669464 3.409327 4.386217 11.829865 1.533406 14 C 3.018707 5.376505 7.009926 10.085424 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519586 4.296010 4.660025 12.929098 2.574573 17 C 5.495424 3.688845 4.700516 12.221413 2.546873 18 C 1.376535 5.988158 7.756281 6.861725 4.435828 19 C 6.849035 5.215012 5.202814 14.224128 3.864198 20 C 6.830135 4.713757 5.236719 13.573300 3.841973 21 C 6.059420 2.196954 1.323584 12.314953 3.594866 22 C 2.313965 6.459856 7.932407 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493997 4.329291 24 C 2.453225 6.715048 8.616124 5.392294 5.549642 25 C 6.403245 1.322767 1.352569 11.779012 4.116809 26 C 3.743573 7.843603 9.629122 4.830630 6.819560 27 C 2.828297 6.593032 8.676352 4.831228 5.636793 28 C 4.877500 8.717827 10.571937 3.509220 7.924421 29 C 4.213396 7.606965 9.708329 3.509466 6.928206 30 C 5.069973 8.615955 10.612605 2.590977 7.976360 31 C 6.464265 9.754322 11.758169 1.162663 9.295603 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973360 2.730970 4.162088 9.480849 2.159808 34 H 4.067917 3.300848 3.916562 11.132234 2.193589 35 H 2.788834 5.287388 7.161663 9.302563 2.828823 36 H 4.057097 5.499157 6.959188 11.051053 2.764484 37 H 3.250450 6.381109 7.969305 10.119597 3.498866 38 H 3.788916 1.921114 4.050897 9.739348 1.932030 39 H 5.268638 3.537996 4.939610 11.520416 2.709143 40 H 7.581023 6.051586 5.757983 15.063254 4.726869 41 H 7.571759 5.289482 5.822740 13.982251 4.712028 42 H 6.410512 3.226026 2.152651 12.919226 4.004111 43 H 3.358015 7.318719 8.674577 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944752 4.950609 45 H 4.108460 8.207473 9.828087 5.631447 7.095204 46 H 2.446427 5.910071 8.071861 5.650440 4.878553 47 H 5.844301 9.637750 11.410737 3.492092 8.893823 48 H 4.842048 7.791512 9.956110 3.492745 7.269665 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486563 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449984 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111029 5.431396 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579241 7.045052 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680400 8.326423 6.619289 4.728364 27 C 5.218689 5.878944 7.078322 5.346726 4.120640 28 C 7.360436 7.819845 9.434186 7.689398 5.975594 29 C 6.581060 7.144684 8.348179 6.620501 5.505772 30 C 7.542275 8.027895 9.448895 7.694519 6.305336 31 C 8.916431 9.353261 10.749417 8.998841 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145096 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615873 43 H 4.944812 5.449404 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979245 45 H 6.356977 6.821941 8.582123 6.943247 4.859593 46 H 4.565197 5.319221 6.248906 4.562720 3.713252 47 H 8.300201 8.702545 10.410470 8.673898 6.872184 48 H 7.043918 7.603009 8.609016 6.935609 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286222 6.826515 4.501792 4.967781 22 C 6.654404 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797223 1.469654 9.267085 9.165124 25 C 4.877422 4.314683 7.252685 5.542760 5.040441 26 C 9.117275 9.143838 2.509713 10.483647 10.510477 27 C 8.133887 7.595251 2.481095 9.431009 8.962488 28 C 10.316541 10.141570 3.778457 11.674539 11.520301 29 C 9.454933 8.764048 3.760550 10.735085 10.120867 30 C 10.473381 9.976698 4.270777 11.794215 11.348876 31 C 11.819978 11.195627 5.699072 13.126109 12.557730 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628901 5.466149 5.742812 34 H 2.891524 4.123769 4.787410 4.167559 5.117466 35 H 4.548032 3.839394 4.089585 5.566260 4.988453 36 H 3.346986 3.002521 5.342228 4.128554 3.842475 37 H 4.527345 4.630583 4.294435 5.488988 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781613 7.099778 4.361677 5.342915 43 H 7.572970 8.328511 2.219775 8.915374 9.581941 44 H 5.763278 4.862501 7.957092 6.323617 5.493068 45 H 9.229247 9.525596 2.744173 10.600409 10.868392 46 H 7.384659 6.650091 2.668757 8.634117 8.002315 47 H 11.240555 11.164882 4.653918 12.608464 12.543402 48 H 9.804375 8.857231 4.628126 11.028217 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829472 2.537077 9.800743 0.000000 25 C 2.089262 7.654309 5.589872 7.957179 0.000000 26 C 8.832766 3.023224 11.093418 1.402930 9.031012 27 C 8.047407 3.775618 9.772212 1.402359 7.829141 28 C 9.883709 4.406631 12.200187 2.424391 9.869768 29 C 9.185831 4.956929 11.006877 2.425270 8.778265 30 C 10.048603 5.215270 12.166165 2.801318 9.758626 31 C 11.280671 6.619936 13.437491 4.229632 10.842397 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662893 3.870505 34 H 2.644239 4.596453 5.107483 6.057207 4.134350 35 H 6.395063 4.866626 5.723290 4.890087 6.515650 36 H 6.130173 5.780578 4.312118 6.390236 6.560755 37 H 6.992283 4.638624 5.929272 5.349253 7.579683 38 H 3.676278 5.656404 5.115816 5.627095 3.138941 39 H 4.673784 7.271877 3.372226 7.419979 4.258824 40 H 5.013293 8.508958 2.162165 9.982553 6.291771 41 H 5.752779 9.428328 2.144642 9.837121 5.505497 42 H 1.081205 6.933261 5.137599 8.217402 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460702 44 H 3.135031 8.473570 6.176471 8.521372 1.081467 45 H 8.944268 2.725134 11.329608 2.165027 9.367655 46 H 7.483594 4.041562 8.876608 2.146432 7.166186 47 H 10.711973 5.065678 13.185172 3.407463 10.756190 48 H 9.546134 5.899337 11.167659 3.408630 8.920596 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515956 8.388964 33 H 5.702566 5.025470 6.817164 6.259819 7.062611 34 H 7.053619 6.555585 8.283038 7.862069 8.645626 35 H 6.244836 4.653610 7.180616 5.842776 7.012823 36 H 7.699458 6.337512 8.754500 7.578654 8.706204 37 H 6.537407 5.502610 7.626084 6.756042 7.725647 38 H 6.922970 5.327187 7.787107 6.403098 7.564544 39 H 8.795958 7.039761 9.685865 8.116184 9.387709 40 H 11.140771 10.253880 12.380376 11.585400 12.589260 41 H 11.208758 9.502725 12.145382 10.583314 11.865247 42 H 9.154041 8.592049 10.284715 9.786212 10.577756 43 H 2.914462 4.322623 4.250901 5.322126 5.296511 44 H 9.592871 8.246454 10.320238 9.076175 10.086545 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382932 3.255847 0.000000 34 H 10.009850 2.600636 1.779359 0.000000 35 H 8.253057 3.058782 4.262315 4.741962 0.000000 36 H 9.983785 2.497216 4.715090 4.522285 1.776201 37 H 9.031901 2.474114 4.856190 4.871233 1.774238 38 H 8.735377 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316354 4.524811 4.583187 3.536931 40 H 13.947820 4.492465 6.144168 4.647942 6.436515 41 H 13.011059 5.802912 6.595920 6.117683 5.550420 42 H 11.855681 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653865 5.377224 5.923070 44 H 11.074532 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856600 7.034446 6.728144 46 H 4.595268 5.568566 4.592422 6.086675 3.763691 47 H 2.674670 8.952494 7.678828 9.101148 8.210644 48 H 2.674656 8.044177 6.784542 8.412425 6.042084 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407471 0.000000 40 H 4.931355 6.133358 6.047613 4.950174 0.000000 41 H 4.514432 6.282044 4.762392 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344427 4.653011 43 H 6.815867 5.598940 6.650996 8.332530 9.348821 44 H 7.244219 8.325857 3.662486 4.640540 7.107503 45 H 8.026968 6.782053 7.417669 9.289810 11.168913 46 H 5.484467 4.851471 4.468837 6.039701 9.508460 47 H 9.750036 8.557653 8.798334 10.735790 13.276501 48 H 7.809850 7.144077 6.524229 8.104416 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473564 7.597253 0.000000 44 H 5.767379 4.166331 9.282260 0.000000 45 H 11.639413 9.143747 2.246335 10.010915 0.000000 46 H 8.494645 8.087919 4.795981 7.560286 4.296988 47 H 13.190843 11.066349 4.697613 11.212155 2.451832 48 H 10.536136 10.232578 6.345081 9.104629 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966830216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2348 2242. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000481 -0.000002897 -0.000001948 2 9 0.000000312 -0.000002229 -0.000000711 3 9 -0.000000142 0.000001159 -0.000000197 4 8 -0.000000182 0.000001351 0.000000554 5 7 -0.000000099 -0.000001022 0.000002797 6 7 0.000000070 -0.000000173 -0.000001288 7 7 -0.000000181 0.000000262 0.000003422 8 7 -0.000000123 -0.000001162 0.000004842 9 7 -0.000000300 0.000002469 -0.000000024 10 6 -0.000000037 0.000000001 0.000000094 11 6 0.000000120 -0.000000353 -0.000001539 12 6 0.000000091 -0.000001322 0.000001210 13 6 -0.000000061 0.000000318 0.000000026 14 6 0.000000032 0.000001007 -0.000002630 15 6 0.000000193 -0.000000979 -0.000001528 16 6 0.000000128 -0.000000792 -0.000000434 17 6 -0.000000189 0.000001757 0.000000362 18 6 0.000000221 -0.000001050 -0.000001325 19 6 0.000000117 -0.000000563 -0.000000437 20 6 -0.000000257 0.000002079 0.000000233 21 6 0.000000022 -0.000001794 0.000003522 22 6 0.000000380 -0.000002562 -0.000001689 23 6 -0.000000110 0.000000886 -0.000000096 24 6 0.000000084 -0.000000311 -0.000001107 25 6 -0.000000357 0.000000207 0.000004772 26 6 0.000000219 -0.000001133 -0.000001152 27 6 -0.000000090 0.000001243 -0.000000715 28 6 0.000000127 -0.000000413 -0.000000911 29 6 -0.000000219 0.000001953 -0.000000424 30 6 -0.000000129 0.000001129 -0.000000527 31 6 -0.000000183 0.000001872 -0.000000259 32 1 0.000000274 -0.000001281 -0.000001993 33 1 0.000000083 -0.000001392 0.000001332 34 1 0.000000242 -0.000002362 0.000000796 35 1 -0.000000096 0.000001918 -0.000002257 36 1 -0.000000009 0.000001430 -0.000002690 37 1 0.000000141 0.000000674 -0.000003800 38 1 -0.000000264 0.000001405 0.000001673 39 1 -0.000000361 0.000002664 0.000000598 40 1 0.000000217 -0.000001477 -0.000000762 41 1 -0.000000414 0.000003198 0.000000493 42 1 0.000000179 -0.000002895 0.000003128 43 1 0.000000512 -0.000003465 -0.000001843 44 1 -0.000000441 0.000001010 0.000005623 45 1 0.000000373 -0.000002320 -0.000001463 46 1 -0.000000187 0.000001857 -0.000000612 47 1 0.000000178 -0.000001054 -0.000000985 48 1 -0.000000366 0.000003153 -0.000000131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005623 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000061 RMS 0.000000015 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 Trust test= 0.00D+00 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-4.64670301D-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= 4.96231681D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006540 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 -0.00000 -0.00000 2.04860 R47 2.65014 0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 -0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92040 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 -0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 -0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 0.00000 0.00000 0.00000 0.00000 2.25464 A60 2.06896 0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 0.00000 0.00000 2.08555 A65 2.07251 -0.00000 0.00000 -0.00000 -0.00000 2.07251 A66 2.00196 -0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 0.00000 0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 -0.00000 2.07159 A72 2.11039 0.00000 0.00000 0.00000 0.00000 2.11039 A73 2.07366 -0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 -0.00000 0.00000 -0.00000 -0.00000 2.09884 A77 2.09331 0.00000 0.00000 0.00000 0.00000 2.09331 A78 2.09018 0.00000 0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 0.00000 -0.00000 -0.00000 2.10002 A80 2.09299 -0.00000 0.00000 0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A82 2.09461 -0.00000 0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14153 0.00000 0.00000 0.00000 0.00000 3.14154 A85 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12440 D3 -0.00388 -0.00000 0.00000 -0.00000 -0.00000 -0.00388 D4 3.14072 -0.00000 0.00000 0.00001 0.00001 3.14073 D5 -2.81055 0.00000 0.00000 -0.00000 -0.00000 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00000 -0.00000 -0.73051 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00000 0.00000 -0.98479 D11 1.10153 0.00000 0.00000 0.00000 0.00000 1.10153 D12 -3.12226 -0.00000 0.00000 0.00000 0.00000 -3.12226 D13 2.11189 0.00000 0.00000 0.00000 0.00000 2.11189 D14 -2.08498 0.00000 0.00000 0.00000 0.00000 -2.08498 D15 -0.02558 0.00000 0.00000 0.00000 0.00000 -0.02558 D16 -0.00528 0.00000 0.00000 0.00000 0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 -0.00000 -0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 -0.00000 -0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13756 0.00000 0.00000 -0.00000 -0.00000 -3.13756 D24 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D26 0.00781 -0.00000 0.00000 -0.00000 -0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 0.00000 0.00000 0.00000 0.00000 -0.00820 D29 3.13836 0.00000 0.00000 0.00000 0.00000 3.13836 D30 -0.92399 -0.00000 0.00000 -0.00000 -0.00000 -0.92399 D31 1.24451 0.00000 0.00000 -0.00000 -0.00000 1.24451 D32 -2.99043 -0.00000 0.00000 -0.00000 -0.00000 -2.99043 D33 -2.99451 0.00000 0.00000 -0.00000 -0.00000 -2.99452 D34 -0.82601 0.00000 0.00000 -0.00000 -0.00000 -0.82602 D35 1.22223 0.00000 0.00000 -0.00000 -0.00000 1.22222 D36 1.17262 0.00000 0.00000 -0.00000 -0.00000 1.17262 D37 -2.94206 0.00000 0.00000 -0.00000 -0.00000 -2.94206 D38 -0.89382 -0.00000 0.00000 -0.00000 -0.00000 -0.89382 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09562 0.00000 0.00000 -0.00000 -0.00000 -3.09562 D49 0.04995 0.00000 0.00000 -0.00000 -0.00000 0.04995 D50 1.12695 -0.00000 0.00000 -0.00000 -0.00000 1.12694 D51 -2.01067 -0.00000 0.00000 -0.00000 -0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 -0.00000 -0.00000 -0.98606 D53 2.15951 0.00000 0.00000 -0.00000 -0.00000 2.15951 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 -0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 -0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91789 -0.00000 0.00000 -0.00001 -0.00001 1.91787 D64 -1.25101 -0.00000 0.00000 -0.00001 -0.00001 -1.25102 D65 -2.18514 -0.00000 0.00000 -0.00001 -0.00001 -2.18516 D66 0.92915 0.00000 0.00000 -0.00001 -0.00001 0.92914 D67 -0.12002 -0.00000 0.00000 -0.00001 -0.00001 -0.12003 D68 2.99427 0.00000 0.00000 -0.00001 -0.00001 2.99426 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 -0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00001 -0.00001 3.13856 D87 -3.14017 -0.00000 0.00000 0.00001 0.00001 -3.14016 D88 -0.00191 -0.00000 0.00000 -0.00001 -0.00001 -0.00192 D89 -3.11894 -0.00000 0.00000 -0.00010 -0.00010 -3.11904 D90 0.02290 -0.00000 0.00000 -0.00010 -0.00010 0.02280 D91 0.02150 -0.00000 0.00000 -0.00011 -0.00011 0.02139 D92 -3.11985 -0.00000 0.00000 -0.00011 -0.00011 -3.11995 D93 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 -0.00001 -0.00001 -3.14113 D102 0.00199 -0.00000 0.00000 -0.00001 -0.00001 0.00198 D103 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00022 D104 -3.13984 -0.00000 0.00000 -0.00001 -0.00001 -3.13986 D105 3.14140 -0.00000 0.00000 0.00001 0.00001 3.14140 D106 0.00079 -0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00005 D108 -3.14056 -0.00000 0.00000 0.00000 0.00000 -3.14056 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D111 3.13974 0.00000 0.00000 0.00001 0.00001 3.13975 D112 -0.00106 0.00000 0.00000 0.00001 0.00001 -0.00105 D113 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 -0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 -0.00000 -0.00000 -0.00084 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00001 0.00001 3.14103 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000065 0.000004 NO Predicted change in Energy=-1.131533D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701379 2.561176 2 9 0 -3.564264 -1.136328 1.728130 3 9 0 -6.998726 -1.092919 -1.443945 4 8 0 -0.864815 0.296784 -1.249725 5 7 0 -2.135903 2.031921 0.742714 6 7 0 1.551025 -1.019907 0.226942 7 7 0 -1.833877 2.740153 -0.365658 8 7 0 -3.515706 3.729780 0.759817 9 7 0 8.659695 0.910877 -1.678111 10 6 0 -1.554965 -0.206868 -0.135089 11 6 0 -0.884062 -1.560066 0.255025 12 6 0 -1.434263 0.798751 1.032669 13 6 0 -3.029957 -0.450562 -0.476181 14 6 0 -0.801535 -2.504364 -0.945412 15 6 0 0.479745 -1.381698 0.865159 16 6 0 -3.962325 -0.899082 0.459787 17 6 0 -3.507834 -0.232024 -1.769785 18 6 0 2.650983 -0.965546 1.052768 19 6 0 -5.296977 -1.122483 0.166599 20 6 0 -4.838925 -0.442326 -2.115222 21 6 0 -3.140153 2.632408 1.397476 22 6 0 2.402167 -1.304276 2.359810 23 6 0 -5.712414 -0.884547 -1.134650 24 6 0 3.947842 -0.566669 0.488023 25 6 0 -2.691198 3.746067 -0.312267 26 6 0 5.110742 -0.517769 1.271276 27 6 0 4.033852 -0.223942 -0.869089 28 6 0 6.322860 -0.138823 0.720212 29 6 0 5.241111 0.156521 -1.431974 30 6 0 6.395045 0.201280 -0.638402 31 6 0 7.643447 0.592476 -1.211586 32 1 0 -1.525316 -2.012136 1.017917 33 1 0 -0.377117 1.029833 1.187036 34 1 0 -1.850473 0.392176 1.954326 35 1 0 -0.146613 -2.086681 -1.711509 36 1 0 -1.792524 -2.664933 -1.377608 37 1 0 -0.401284 -3.472312 -0.633044 38 1 0 -1.066626 1.250641 -1.305530 39 1 0 -2.801705 0.105781 -2.519906 40 1 0 -5.984009 -1.469569 0.929070 41 1 0 -5.197465 -0.269556 -3.123646 42 1 0 -3.552827 2.246265 2.319212 43 1 0 3.084783 -1.344058 3.196585 44 1 0 -2.712606 4.514170 -1.073272 45 1 0 5.075909 -0.778775 2.323731 46 1 0 3.135719 -0.260420 -1.475097 47 1 0 7.215913 -0.104875 1.334936 48 1 0 5.296596 0.419825 -2.482912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430751 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596225 4.267137 6.292364 0.000000 5 N 5.057312 3.612348 6.180060 2.931924 0.000000 6 N 2.560017 5.332289 8.711799 3.122580 4.813846 7 N 5.913817 4.733423 6.521565 2.773213 1.349556 8 N 7.137507 4.961753 6.344006 4.780266 2.187893 9 N 9.346056 12.853743 15.787849 9.553896 11.120345 10 C 3.849568 2.893573 5.668573 1.404416 2.473905 11 C 2.830285 3.087568 6.363477 2.390091 3.835012 12 C 3.655234 2.960591 6.377717 2.405321 1.448130 13 C 5.008284 2.369545 4.135253 2.417589 2.906503 14 C 3.917928 4.080688 6.375412 2.818340 5.020775 15 C 1.747011 4.142335 7.832170 3.016269 4.302255 16 C 5.222208 1.350345 3.589080 3.734581 3.465061 17 C 6.249059 3.613358 3.610212 2.745114 3.649698 18 C 2.535368 6.254165 9.968284 4.388142 5.656432 19 C 6.530135 2.332566 2.343219 4.864602 4.502728 20 C 7.395744 4.108254 2.353428 4.133874 4.647152 21 C 5.939200 3.806911 6.069622 4.199997 1.340827 22 C 1.710502 6.002127 10.143472 5.124970 5.859974 23 C 7.489812 3.587959 1.339283 4.990791 4.982139 24 C 3.975889 7.635058 11.128198 5.189122 6.620384 25 C 7.055318 5.363137 6.576570 4.013982 2.087973 26 C 4.698442 8.709021 12.423463 6.536530 7.700270 27 C 4.972835 8.081420 11.081667 4.940949 6.764074 28 C 6.072930 9.988300 13.529912 7.465460 8.732887 29 C 6.289790 9.444170 12.303449 6.110256 7.916232 30 C 6.761423 10.323638 13.480243 7.286179 8.833788 31 C 8.185746 11.715096 14.740684 8.513484 10.076060 32 H 2.767336 2.329968 6.071568 3.302964 4.099140 33 H 3.258772 3.891393 7.434638 2.590949 2.072421 34 H 3.393667 2.307502 6.344939 3.353590 2.058698 35 H 4.382846 4.941116 6.928968 2.531791 5.190700 36 H 4.786448 3.888612 5.438765 3.106246 5.164699 37 H 3.829641 4.586547 7.060121 3.847239 5.932807 38 H 5.193097 4.597706 6.379752 0.976568 2.439068 39 H 6.457732 4.491118 4.495504 2.324088 3.846816 40 H 6.933460 2.569963 2.608202 5.837234 5.206062 41 H 8.351476 5.192145 2.596895 4.754385 5.442306 42 H 5.844842 3.433867 6.098009 4.874751 2.130485 43 H 2.445342 6.812440 11.102916 6.169389 6.683882 44 H 7.989759 6.364063 7.067366 4.607798 3.129209 45 H 4.428952 8.668054 12.652702 7.015598 7.899991 46 H 4.904744 7.477811 10.168628 4.045435 6.161454 47 H 6.771438 10.836545 14.517381 8.493525 9.611092 48 H 7.113940 9.933244 12.431524 6.284814 8.261087 6 7 8 9 10 6 N 0.000000 7 N 5.093799 0.000000 8 N 6.965289 2.252689 0.000000 9 N 7.608570 10.732373 12.733032 0.000000 10 C 3.230986 2.969156 4.488047 10.390839 0.000000 11 C 2.494436 4.447390 5.929826 10.046187 1.559950 12 C 3.587292 2.425707 3.605244 10.452220 1.545800 13 C 4.669468 3.409324 4.386218 11.829882 1.533406 14 C 3.018703 5.376505 7.009927 10.085415 2.550052 15 C 1.298405 4.884405 6.488600 8.867677 2.553579 16 C 5.519588 4.296008 4.660027 12.929113 2.574572 17 C 5.495429 3.688841 4.700515 12.221432 2.546873 18 C 1.376536 5.988164 7.756286 6.861726 4.435831 19 C 6.849037 5.215010 5.202816 14.224142 3.864198 20 C 6.830138 4.713753 5.236719 13.573318 3.841973 21 C 6.059432 2.196954 1.323584 12.315004 3.594867 22 C 2.313965 6.459849 7.932397 7.769708 4.804968 23 C 7.391198 5.364033 5.450371 14.494013 4.329290 24 C 2.453226 6.715066 8.616142 5.392294 5.549649 25 C 6.403258 1.322767 1.352569 11.779075 4.116809 26 C 3.743575 7.843554 9.629064 4.830630 6.819543 27 C 2.828298 6.593144 8.676467 4.831227 5.636836 28 C 4.877502 8.717796 10.571899 3.509220 7.924411 29 C 4.213397 7.607078 9.708449 3.509466 6.928247 30 C 5.069975 8.615998 10.612649 2.590977 7.976375 31 C 6.464267 9.754372 11.758223 1.162663 9.295621 32 H 3.327768 4.959207 6.082587 10.933756 2.142263 33 H 2.973373 2.730971 4.162087 9.480885 2.159808 34 H 4.067926 3.300848 3.916562 11.132263 2.193589 35 H 2.788830 5.287391 7.161666 9.302555 2.828825 36 H 4.057094 5.499156 6.959188 11.051046 2.764484 37 H 3.250443 6.381109 7.969305 10.119578 3.498866 38 H 3.788926 1.921114 4.050898 9.739383 1.932030 39 H 5.268644 3.537993 4.939610 11.520438 2.709144 40 H 7.581024 6.051585 5.757985 15.063266 4.726868 41 H 7.571762 5.289478 5.822739 13.982270 4.712028 42 H 6.410522 3.226026 2.152651 12.919271 4.004112 43 H 3.358015 7.318713 8.674568 7.741255 5.824131 44 H 7.105991 2.102384 2.149524 11.944822 4.950608 45 H 4.108463 8.207362 9.827957 5.631446 7.095164 46 H 2.446428 5.910261 8.072051 5.650439 4.878627 47 H 5.844304 9.637681 11.410653 3.492093 8.893799 48 H 4.842049 7.791684 9.956293 3.492745 7.269725 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155080 3.098698 1.395176 3.813411 4.486562 17 C 3.570397 3.635374 1.396259 3.628660 4.915839 18 C 3.672382 4.449987 5.905588 4.275578 2.218705 19 C 4.435439 4.400202 2.450311 4.832718 5.824577 20 C 4.744297 4.800126 2.441084 4.681983 6.168739 21 C 4.896119 2.530897 3.609354 6.111029 5.431397 22 C 3.910863 4.571895 6.187054 4.756933 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526042 24 C 4.938463 5.579253 7.045058 5.325972 3.582485 25 C 5.634058 3.474969 4.213469 6.560456 6.142897 26 C 6.169021 6.680363 8.326409 6.619311 4.728365 27 C 5.218691 5.879019 7.078356 5.346692 4.120641 28 C 7.360438 7.819824 9.434178 7.689415 5.975595 29 C 6.581062 7.144757 8.348213 6.620470 5.505773 30 C 7.542277 8.027921 9.448909 7.694513 6.305338 31 C 8.916434 9.353291 10.749433 8.998833 7.715494 32 H 1.094339 2.812399 2.633397 2.149607 2.107382 33 H 2.798788 1.093063 3.463440 4.149459 2.579399 34 H 2.762756 1.089947 2.829973 4.230684 3.124552 35 H 2.165274 4.185006 3.537880 1.091003 2.743819 36 H 2.170605 4.234961 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008179 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781537 3.745979 39 H 3.762000 3.869224 2.130359 3.645897 4.943599 40 H 5.145094 5.084898 3.426300 5.607363 6.464667 41 H 5.629057 5.707707 3.426358 5.391036 7.026958 42 H 5.086387 2.870332 3.919246 6.387163 5.615873 43 H 4.944811 5.449398 7.188712 5.797061 3.496167 44 H 6.481071 4.457969 5.010568 7.275187 6.979246 45 H 6.356981 6.821859 8.582091 6.943292 4.859595 46 H 4.565199 5.319349 6.248964 4.562655 3.713254 47 H 8.300203 8.702497 10.410451 8.673927 6.872185 48 H 7.043920 7.603116 8.609067 6.935560 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814389 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745217 4.286223 6.826519 4.501795 4.967782 22 C 6.654400 7.289129 1.372955 8.007500 8.555833 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917199 7.797230 1.469654 9.267088 9.165130 25 C 4.877421 4.314680 7.252690 5.542759 5.040438 26 C 9.117262 9.143826 2.509714 10.483635 10.510467 27 C 8.133915 7.595285 2.481095 9.431034 8.962517 28 C 10.316533 10.141564 3.778458 11.674532 11.520297 29 C 9.454962 8.764082 3.760550 10.735111 10.120898 30 C 10.473392 9.976713 4.270777 11.794226 11.348890 31 C 11.819991 11.195645 5.699072 13.126121 12.557746 32 H 2.736679 3.856223 4.305583 3.967575 4.822952 33 H 4.135617 4.487368 3.628906 5.466149 5.742812 34 H 2.891524 4.123770 4.787413 4.167559 5.117465 35 H 4.548030 3.839395 4.089586 5.566258 4.988454 36 H 3.346982 3.002522 5.342228 4.128549 3.842475 37 H 4.527340 4.630583 4.294435 5.488983 5.574076 38 H 4.015311 2.893670 4.928861 5.068999 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410889 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781615 7.099780 4.361682 5.342918 43 H 7.572965 8.328508 2.219776 8.915369 9.581939 44 H 5.763277 4.862497 7.957099 6.323615 5.493063 45 H 9.229216 9.525568 2.744174 10.600383 10.868368 46 H 7.384707 6.650147 2.668758 8.634158 8.002362 47 H 11.240536 11.164865 4.653918 12.608448 12.543388 48 H 9.804418 8.857283 4.628126 11.028256 10.178767 21 22 23 24 25 21 C 0.000000 22 C 6.865922 0.000000 23 C 5.039560 8.844990 0.000000 24 C 7.829487 2.537077 9.800748 0.000000 25 C 2.089262 7.654301 5.589870 7.957198 0.000000 26 C 8.832712 3.023222 11.093408 1.402930 9.030956 27 C 8.047509 3.775619 9.772237 1.402359 7.829261 28 C 9.883675 4.406630 12.200182 2.424392 9.869733 29 C 9.185935 4.956930 11.006904 2.425271 8.778389 30 C 10.048641 5.215270 12.166176 2.801318 9.758673 31 C 11.280716 6.619936 13.437505 4.229632 10.842454 32 H 4.931891 4.210329 4.841156 5.685563 6.023750 33 H 3.201078 3.814169 6.125396 4.662908 3.870504 34 H 2.644239 4.596446 5.107483 6.057217 4.134349 35 H 6.395066 4.866629 5.723289 4.890086 6.515654 36 H 6.130173 5.780581 4.312115 6.390234 6.560754 37 H 6.992283 4.638631 5.929270 5.349248 7.579684 38 H 3.676279 5.656399 5.115816 5.627107 3.138942 39 H 4.673785 7.271876 3.372226 7.419987 4.258822 40 H 5.013296 8.508954 2.162165 9.982556 6.291770 41 H 5.752779 9.428327 2.144642 9.837127 5.505493 42 H 1.081205 6.933250 5.137603 8.217414 3.149046 43 H 7.602559 1.080619 9.816385 2.947119 8.460695 44 H 3.135031 8.473563 6.176468 8.521392 1.081467 45 H 8.944148 2.725132 11.329585 2.165028 9.367530 46 H 7.483763 4.041564 8.876649 2.146432 7.166386 47 H 10.711897 5.065676 13.185158 3.407463 10.756109 48 H 9.546291 5.899339 11.167699 3.408631 8.920788 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806951 6.137001 8.074144 7.515955 8.388964 33 H 5.702523 5.025559 6.817138 6.259902 7.062641 34 H 7.053585 6.555650 8.283017 7.862132 8.645649 35 H 6.244859 4.653574 7.180634 5.842745 7.012818 36 H 7.699479 6.337483 8.754516 7.578627 8.706198 37 H 6.537445 5.502550 7.626111 6.755986 7.725633 38 H 6.922939 5.327265 7.787089 6.403174 7.564572 39 H 8.795947 7.039798 9.685860 8.116222 9.387725 40 H 11.140760 10.253902 12.380369 11.585423 12.589269 41 H 11.208750 9.502753 12.145379 10.583344 11.865260 42 H 9.153987 8.592141 10.284680 9.786306 10.577788 43 H 2.914460 4.322625 4.250900 5.322128 5.296511 44 H 9.592814 8.246580 10.320202 9.076309 10.086596 45 H 1.084895 3.404088 2.129717 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146712 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382966 3.255847 0.000000 34 H 10.009877 2.600634 1.779359 0.000000 35 H 8.253050 3.058782 4.262318 4.741963 0.000000 36 H 9.983778 2.497216 4.715090 4.522284 1.776201 37 H 9.031883 2.474114 4.856191 4.871232 1.774238 38 H 8.735410 4.031689 2.595585 3.460930 3.485536 39 H 10.538016 4.316356 4.524811 4.583188 3.536935 40 H 13.947831 4.492462 6.144168 4.647942 6.436512 41 H 13.011076 5.802913 6.595919 6.117683 5.550421 42 H 11.855721 4.892663 3.584224 2.543384 6.828136 43 H 6.630501 5.142561 4.653858 5.377217 5.923073 44 H 11.074594 6.955242 4.764882 5.186565 7.110759 45 H 4.579415 6.841235 5.856503 7.034369 6.728188 46 H 4.595267 5.568561 4.592573 6.086784 3.763618 47 H 2.674670 8.952499 7.678772 9.101102 8.210674 48 H 2.674656 8.044173 6.784663 8.412517 6.042033 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816763 0.000000 39 H 3.162301 4.703724 2.407470 0.000000 40 H 4.931350 6.133352 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394139 7.165903 4.506796 5.344429 4.653016 43 H 6.815869 5.598945 6.650992 8.332529 9.348816 44 H 7.244218 8.325857 3.662487 4.640536 7.107502 45 H 8.027009 6.782131 7.417600 9.289782 11.168888 46 H 5.484412 4.851360 4.468979 6.039763 9.508497 47 H 9.750063 8.557702 8.798292 10.735775 13.276485 48 H 7.809805 7.143989 6.524346 8.104473 11.935807 41 42 43 44 45 41 H 0.000000 42 H 6.217628 0.000000 43 H 10.473562 7.597241 0.000000 44 H 5.767373 4.166331 9.282253 0.000000 45 H 11.639391 9.143630 2.246330 10.010786 0.000000 46 H 8.494690 8.088072 4.795985 7.560495 4.296989 47 H 13.190831 11.066274 4.697611 11.212071 2.451831 48 H 10.536181 10.232721 6.345083 9.104837 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760318 0.0623262 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3959318391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 886. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3379 440. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2301 1783. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000330 -0.000002833 -0.000002005 2 9 0.000000243 -0.000002239 -0.000000619 3 9 -0.000000093 0.000001172 -0.000000171 4 8 -0.000000230 0.000001224 0.000000574 5 7 0.000000086 -0.000001097 0.000002785 6 7 0.000000061 -0.000000170 -0.000001156 7 7 -0.000000343 0.000000313 0.000003514 8 7 0.000000114 -0.000001122 0.000004702 9 7 -0.000000413 0.000002425 0.000000043 10 6 0.000000114 -0.000000001 0.000000124 11 6 0.000000183 -0.000000369 -0.000001569 12 6 0.000000134 -0.000001200 0.000001140 13 6 -0.000000044 0.000000365 -0.000000204 14 6 0.000000040 0.000000963 -0.000002681 15 6 0.000000291 -0.000000989 -0.000001553 16 6 0.000000086 -0.000000834 -0.000000281 17 6 -0.000000262 0.000001793 0.000000304 18 6 0.000000119 -0.000001036 -0.000001383 19 6 0.000000031 -0.000000552 -0.000000499 20 6 -0.000000296 0.000002027 0.000000333 21 6 -0.000000090 -0.000001817 0.000003409 22 6 0.000000521 -0.000002559 -0.000001708 23 6 -0.000000055 0.000000907 -0.000000208 24 6 0.000000196 -0.000000322 -0.000001000 25 6 -0.000000483 0.000000246 0.000004820 26 6 0.000000144 -0.000001116 -0.000001290 27 6 -0.000000182 0.000001229 -0.000000665 28 6 -0.000000053 -0.000000464 -0.000000904 29 6 -0.000000197 0.000001973 -0.000000334 30 6 -0.000000092 0.000001109 -0.000000511 31 6 0.000000027 0.000001961 -0.000000396 32 1 0.000000304 -0.000001305 -0.000001951 33 1 0.000000127 -0.000001425 0.000001342 34 1 0.000000199 -0.000002396 0.000000814 35 1 -0.000000095 0.000001949 -0.000002238 36 1 -0.000000021 0.000001434 -0.000002687 37 1 0.000000147 0.000000670 -0.000003808 38 1 -0.000000292 0.000001428 0.000001705 39 1 -0.000000295 0.000002672 0.000000631 40 1 0.000000232 -0.000001480 -0.000000748 41 1 -0.000000406 0.000003188 0.000000533 42 1 0.000000106 -0.000002908 0.000003218 43 1 0.000000607 -0.000003439 -0.000001852 44 1 -0.000000447 0.000001029 0.000005625 45 1 0.000000274 -0.000002409 -0.000001431 46 1 -0.000000195 0.000001897 -0.000000604 47 1 0.000000224 -0.000001077 -0.000001011 48 1 -0.000000355 0.000003186 -0.000000151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000058 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= 5.00D-11 DEPred=-1.13D-11 R=-4.42D+00 Trust test=-4.42D+00 RLast= 2.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-5.14535806D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24611 0.75389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 -0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92040 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10622 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 -0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 0.00000 -0.00000 0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 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 0.000347 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.626334D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701389 2.561185 2 9 0 -3.564266 -1.136303 1.728142 3 9 0 -6.998729 -1.092917 -1.443932 4 8 0 -0.864813 0.296760 -1.249734 5 7 0 -2.135889 2.031924 0.742688 6 7 0 1.551022 -1.019911 0.226951 7 7 0 -1.833861 2.740144 -0.365691 8 7 0 -3.515684 3.729790 0.759775 9 7 0 8.659675 0.910927 -1.678103 10 6 0 -1.554962 -0.206877 -0.135091 11 6 0 -0.884064 -1.560073 0.255037 12 6 0 -1.434255 0.798754 1.032656 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801540 -2.504383 -0.945392 15 6 0 0.479743 -1.381704 0.865169 16 6 0 -3.962326 -0.899072 0.459796 17 6 0 -3.507833 -0.232045 -1.769785 18 6 0 2.650981 -0.965553 1.052775 19 6 0 -5.296980 -1.122470 0.166612 20 6 0 -4.838925 -0.442344 -2.115218 21 6 0 -3.140136 2.632423 1.397445 22 6 0 2.402168 -1.304286 2.359817 23 6 0 -5.712416 -0.884548 -1.134640 24 6 0 3.947837 -0.566669 0.488029 25 6 0 -2.691178 3.746062 -0.312309 26 6 0 5.110756 -0.517856 1.271259 27 6 0 4.033824 -0.223848 -0.869060 28 6 0 6.322870 -0.138897 0.720196 29 6 0 5.241079 0.156628 -1.431945 30 6 0 6.395032 0.201305 -0.638396 31 6 0 7.643430 0.592514 -1.211579 32 1 0 -1.525321 -2.012134 1.017933 33 1 0 -0.377107 1.029833 1.187019 34 1 0 -1.850465 0.392190 1.954317 35 1 0 -0.146616 -2.086708 -1.711493 36 1 0 -1.792529 -2.664953 -1.377587 37 1 0 -0.401292 -3.472330 -0.633015 38 1 0 -1.066620 1.250617 -1.305548 39 1 0 -2.801703 0.105748 -2.519910 40 1 0 -5.984013 -1.469542 0.929088 41 1 0 -5.197465 -0.269585 -3.123644 42 1 0 -3.552812 2.246292 2.319186 43 1 0 3.084785 -1.344063 3.196591 44 1 0 -2.712583 4.514157 -1.073323 45 1 0 5.075941 -0.778945 2.323693 46 1 0 3.135677 -0.260262 -1.475050 47 1 0 7.215939 -0.105017 1.334901 48 1 0 5.296547 0.420008 -2.482865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596233 4.267137 6.292363 0.000000 5 N 5.057327 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711797 3.122576 4.813834 7 N 5.913832 4.733421 6.521566 2.773213 1.349556 8 N 7.137522 4.961749 6.344007 4.780266 2.187893 9 N 9.346055 12.853730 15.787838 9.553877 11.120300 10 C 3.849575 2.893574 5.668574 1.404416 2.473905 11 C 2.830285 3.087572 6.363478 2.390091 3.835012 12 C 3.655248 2.960590 6.377717 2.405321 1.448130 13 C 5.008289 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832170 3.016271 4.302254 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249063 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968283 4.388142 5.656426 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395746 4.108254 2.353428 4.133873 4.647153 21 C 5.939215 3.806907 6.069623 4.199997 1.340827 22 C 1.710502 6.002130 10.143473 5.124975 5.859980 23 C 7.489814 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128194 5.189117 6.620368 25 C 7.055334 5.363135 6.576571 4.013983 2.087973 26 C 4.698442 8.709031 12.423469 6.536546 7.700301 27 C 4.972833 8.081398 11.081651 4.940910 6.763993 28 C 6.072930 9.988305 13.529915 7.465468 8.732903 29 C 6.289789 9.444148 12.303431 6.110218 7.916150 30 C 6.761423 10.323629 13.480235 7.286165 8.833752 31 C 8.185746 11.715085 14.740675 8.513468 10.076019 32 H 2.767335 2.329973 6.071568 3.302964 4.099142 33 H 3.258788 3.891393 7.434638 2.590949 2.072422 34 H 3.393679 2.307501 6.344940 3.353590 2.058698 35 H 4.382841 4.941122 6.928972 2.531787 5.190698 36 H 4.786443 3.888621 5.438769 3.106243 5.164700 37 H 3.829630 4.586555 7.060125 3.847237 5.932807 38 H 5.193107 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846818 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844858 3.433863 6.098009 4.874751 2.130485 43 H 2.445343 6.812443 11.102917 6.169395 6.683889 44 H 7.989775 6.364061 7.067367 4.607799 3.129209 45 H 4.428953 8.668077 12.652716 7.015632 7.900067 46 H 4.904741 7.477775 10.168602 4.045363 6.161322 47 H 6.771439 10.836558 14.517390 8.493545 9.611135 48 H 7.113939 9.933211 12.431498 6.284756 8.260967 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965276 2.252688 0.000000 9 N 7.608569 10.732323 12.732973 0.000000 10 C 3.230980 2.969157 4.488047 10.390822 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587280 2.425707 3.605244 10.452187 1.545800 13 C 4.669464 3.409325 4.386218 11.829868 1.533406 14 C 3.018707 5.376504 7.009928 10.085425 2.550052 15 C 1.298405 4.884405 6.488599 8.867676 2.553578 16 C 5.519585 4.296008 4.660026 12.929100 2.574573 17 C 5.495425 3.688844 4.700518 12.221417 2.546873 18 C 1.376536 5.988159 7.756279 6.861725 4.435828 19 C 6.849035 5.215009 5.202815 14.224130 3.864198 20 C 6.830136 4.713755 5.236722 13.573305 3.841973 21 C 6.059419 2.196954 1.323584 12.314954 3.594867 22 C 2.313965 6.459857 7.932404 7.769708 4.804972 23 C 7.391196 5.364034 5.450372 14.494001 4.329291 24 C 2.453225 6.715049 8.616122 5.392294 5.549642 25 C 6.403245 1.322767 1.352568 11.779017 4.116809 26 C 3.743574 7.843588 9.629101 4.830630 6.819555 27 C 2.828297 6.593053 8.676372 4.831228 5.636801 28 C 4.877501 8.717815 10.571919 3.509220 7.924417 29 C 4.213396 7.606986 9.708349 3.509466 6.928214 30 C 5.069973 8.615959 10.612605 2.590977 7.976361 31 C 6.464265 9.754327 11.758171 1.162663 9.295605 32 H 3.327768 4.959209 6.082589 10.933756 2.142264 33 H 2.973358 2.730971 4.162088 9.480848 2.159808 34 H 4.067915 3.300848 3.916562 11.132233 2.193589 35 H 2.788834 5.287388 7.161664 9.302564 2.828824 36 H 4.057098 5.499156 6.959190 11.051054 2.764484 37 H 3.250450 6.381108 7.969306 10.119598 3.498866 38 H 3.788918 1.921114 4.050898 9.739353 1.932030 39 H 5.268640 3.537996 4.939614 11.520422 2.709143 40 H 7.581023 6.051584 5.757983 15.063255 4.726869 41 H 7.571760 5.289481 5.822743 13.982257 4.712028 42 H 6.410510 3.226026 2.152651 12.919224 4.004112 43 H 3.358015 7.318721 8.674575 7.741255 5.824135 44 H 7.105979 2.102384 2.149524 11.944759 4.950609 45 H 4.108461 8.207444 9.828050 5.631447 7.095193 46 H 2.446427 5.910111 8.071900 5.650440 4.878569 47 H 5.844302 9.637729 11.410707 3.492092 8.893815 48 H 4.842048 7.791545 9.956144 3.492745 7.269677 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449981 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609354 6.111030 5.431395 22 C 3.910863 4.571900 6.187057 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174590 6.526043 24 C 4.938462 5.579239 7.045053 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680386 8.326419 6.619295 4.728364 27 C 5.218690 5.878956 7.078330 5.346720 4.120640 28 C 7.360436 7.819834 9.434183 7.689404 5.975594 29 C 6.581061 7.144695 8.348186 6.620496 5.505772 30 C 7.542276 8.027895 9.448897 7.694520 6.305337 31 C 8.916432 9.353261 10.749419 8.998842 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084898 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086388 2.870332 3.919247 6.387165 5.615872 43 H 4.944812 5.449403 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979246 45 H 6.356978 6.821918 8.582114 6.943259 4.859594 46 H 4.565198 5.319246 6.248919 4.562707 3.713252 47 H 8.300201 8.702528 10.410464 8.673907 6.872184 48 H 7.043918 7.603028 8.609028 6.935600 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286224 6.826512 4.501793 4.967784 22 C 6.654402 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797225 1.469654 9.267085 9.165126 25 C 4.877421 4.314683 7.252684 5.542758 5.040441 26 C 9.117270 9.143835 2.509713 10.483643 10.510475 27 C 8.133892 7.595260 2.481095 9.431015 8.962496 28 C 10.316537 10.141568 3.778457 11.674536 11.520300 29 C 9.454939 8.764056 3.760550 10.735090 10.120876 30 C 10.473382 9.976702 4.270777 11.794217 11.348880 31 C 11.819979 11.195632 5.699072 13.126111 12.557734 32 H 2.736681 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742812 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548034 3.839395 4.089586 5.566262 4.988455 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294436 5.488989 5.574076 38 H 4.015310 2.893670 4.928859 5.068998 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676731 4.781617 7.099774 4.361680 5.342920 43 H 7.572968 8.328511 2.219776 8.915372 9.581941 44 H 5.763277 4.862500 7.957093 6.323615 5.493067 45 H 9.229237 9.525589 2.744174 10.600401 10.868386 46 H 7.384670 6.650105 2.668757 8.634127 8.002327 47 H 11.240549 11.164878 4.653918 12.608459 12.543398 48 H 9.804385 8.857244 4.628126 11.028226 10.178733 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039560 8.844992 0.000000 24 C 7.829469 2.537077 9.800744 0.000000 25 C 2.089262 7.654309 5.589871 7.957180 0.000000 26 C 8.832746 3.023223 11.093415 1.402930 9.030994 27 C 8.047424 3.775618 9.772218 1.402359 7.829164 28 C 9.883692 4.406631 12.200185 2.424391 9.869754 29 C 9.185847 4.956929 11.006884 2.425270 8.778287 30 C 10.048603 5.215270 12.166167 2.801318 9.758629 31 C 11.280671 6.619936 13.437494 4.229632 10.842402 32 H 4.931893 4.210329 4.841156 5.685562 6.023752 33 H 3.201078 3.814176 6.125396 4.662890 3.870505 34 H 2.644239 4.596450 5.107483 6.057204 4.134350 35 H 6.395064 4.866626 5.723292 4.890088 6.515651 36 H 6.130175 5.780579 4.312120 6.390237 6.560754 37 H 6.992284 4.638625 5.929273 5.349254 7.579684 38 H 3.676279 5.656405 5.115815 5.627098 3.138941 39 H 4.673787 7.271877 3.372226 7.419982 4.258826 40 H 5.013293 8.508955 2.162165 9.982552 6.291769 41 H 5.752782 9.428328 2.144642 9.837123 5.505497 42 H 1.081205 6.933256 5.137603 8.217397 3.149046 43 H 7.602566 1.080620 9.816387 2.947119 8.460703 44 H 3.135031 8.473571 6.176469 8.521373 1.081467 45 H 8.944232 2.725133 11.329602 2.165027 9.367622 46 H 7.483627 4.041562 8.876618 2.146432 7.166228 47 H 10.711945 5.065677 13.185168 3.407463 10.756164 48 H 9.546162 5.899338 11.167669 3.408630 8.920633 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137002 8.074142 7.515956 8.388964 33 H 5.702550 5.025484 6.817151 6.259830 7.062610 34 H 7.053605 6.555594 8.283026 7.862077 8.645624 35 H 6.244843 4.653603 7.180622 5.842771 7.012824 36 H 7.699465 6.337507 8.754505 7.578650 8.706205 37 H 6.537418 5.502600 7.626094 6.756033 7.725648 38 H 6.922962 5.327204 7.787102 6.403113 7.564549 39 H 8.795956 7.039770 9.685864 8.116194 9.387713 40 H 11.140766 10.253884 12.380372 11.585405 12.589261 41 H 11.208757 9.502733 12.145382 10.583323 11.865251 42 H 9.154019 8.592063 10.284697 9.786225 10.577753 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592854 8.246479 10.320224 9.076200 10.086550 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382931 3.255848 0.000000 34 H 10.009849 2.600637 1.779359 0.000000 35 H 8.253058 3.058782 4.262314 4.741962 0.000000 36 H 9.983786 2.497216 4.715089 4.522286 1.776201 37 H 9.031901 2.474114 4.856190 4.871233 1.774238 38 H 8.735382 4.031689 2.595585 3.460929 3.485533 39 H 10.538001 4.316353 4.524811 4.583188 3.536932 40 H 13.947822 4.492464 6.144168 4.647942 6.436517 41 H 13.011065 5.802911 6.595920 6.117683 5.550422 42 H 11.855678 4.892665 3.584226 2.543385 6.828135 43 H 6.630501 5.142562 4.653865 5.377221 5.923070 44 H 11.074538 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841230 5.856572 7.034422 6.728155 46 H 4.595268 5.568565 4.592451 6.086695 3.763676 47 H 2.674670 8.952495 7.678808 9.101130 8.210653 48 H 2.674656 8.044177 6.784562 8.412440 6.042075 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162296 4.703720 2.407470 0.000000 40 H 4.931358 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762391 2.499009 4.299208 42 H 6.394142 7.165906 4.506796 5.344431 4.653014 43 H 6.815867 5.598940 6.650999 8.332531 9.348818 44 H 7.244218 8.325857 3.662487 4.640541 7.107500 45 H 8.026979 6.782074 7.417653 9.289803 11.168904 46 H 5.484456 4.851448 4.468868 6.039716 9.508469 47 H 9.750044 8.557668 8.798323 10.735787 13.276495 48 H 7.809842 7.144061 6.524253 8.104430 11.935780 41 42 43 44 45 41 H 0.000000 42 H 6.217630 0.000000 43 H 10.473564 7.597248 0.000000 44 H 5.767378 4.166331 9.282261 0.000000 45 H 11.639408 9.143711 2.246333 10.010882 0.000000 46 H 8.494657 8.087949 4.795982 7.560330 4.296988 47 H 13.190841 11.066320 4.697612 11.212129 2.451832 48 H 10.536149 10.232602 6.345081 9.104670 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760313 0.0623264 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965884586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2260 2141. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3474 3050. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000449 -0.000002898 -0.000001896 2 9 0.000000313 -0.000002230 -0.000000697 3 9 -0.000000113 0.000001162 -0.000000188 4 8 -0.000000195 0.000001353 0.000000566 5 7 -0.000000064 -0.000000937 0.000002657 6 7 0.000000148 -0.000000171 -0.000001266 7 7 -0.000000243 0.000000290 0.000003492 8 7 -0.000000232 -0.000001113 0.000004921 9 7 -0.000000278 0.000002463 -0.000000034 10 6 -0.000000005 0.000000065 0.000000071 11 6 0.000000134 -0.000000391 -0.000001586 12 6 0.000000076 -0.000001294 0.000001223 13 6 -0.000000008 0.000000317 0.000000014 14 6 0.000000038 0.000001008 -0.000002649 15 6 0.000000213 -0.000000971 -0.000001527 16 6 0.000000106 -0.000000817 -0.000000362 17 6 -0.000000257 0.000001770 0.000000280 18 6 0.000000196 -0.000001041 -0.000001385 19 6 0.000000075 -0.000000567 -0.000000469 20 6 -0.000000257 0.000002069 0.000000269 21 6 0.000000013 -0.000001866 0.000003575 22 6 0.000000402 -0.000002544 -0.000001724 23 6 -0.000000098 0.000000893 -0.000000133 24 6 0.000000104 -0.000000312 -0.000001060 25 6 -0.000000167 0.000000071 0.000004671 26 6 0.000000168 -0.000001125 -0.000001178 27 6 -0.000000119 0.000001216 -0.000000662 28 6 0.000000095 -0.000000421 -0.000000857 29 6 -0.000000237 0.000001947 -0.000000461 30 6 -0.000000114 0.000001129 -0.000000532 31 6 -0.000000185 0.000001881 -0.000000262 32 1 0.000000254 -0.000001285 -0.000001966 33 1 0.000000092 -0.000001406 0.000001332 34 1 0.000000234 -0.000002379 0.000000812 35 1 -0.000000102 0.000001918 -0.000002244 36 1 -0.000000013 0.000001432 -0.000002685 37 1 0.000000141 0.000000675 -0.000003794 38 1 -0.000000261 0.000001390 0.000001683 39 1 -0.000000354 0.000002669 0.000000612 40 1 0.000000223 -0.000001480 -0.000000757 41 1 -0.000000405 0.000003196 0.000000510 42 1 0.000000159 -0.000002898 0.000003143 43 1 0.000000513 -0.000003462 -0.000001844 44 1 -0.000000459 0.000001048 0.000005610 45 1 0.000000364 -0.000002326 -0.000001483 46 1 -0.000000176 0.000001869 -0.000000617 47 1 0.000000194 -0.000001060 -0.000000989 48 1 -0.000000362 0.000003159 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005610 RMS 0.000001523 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 0.000000017 Search for a local minimum. Step number 251 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 251 DE= -4.23D-11 DEPred=-4.63D-11 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-5.16510111D-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: 0.76598 0.23402 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-4.259315D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701374 2.561186 2 9 0 -3.564267 -1.136315 1.728137 3 9 0 -6.998725 -1.092923 -1.443943 4 8 0 -0.864813 0.296771 -1.249728 5 7 0 -2.135899 2.031924 0.742699 6 7 0 1.551024 -1.019908 0.226949 7 7 0 -1.833869 2.740149 -0.365676 8 7 0 -3.515700 3.729785 0.759788 9 7 0 8.659685 0.910897 -1.678112 10 6 0 -1.554963 -0.206872 -0.135088 11 6 0 -0.884062 -1.560068 0.255036 12 6 0 -1.434262 0.798755 1.032664 13 6 0 -3.029956 -0.450567 -0.476179 14 6 0 -0.801536 -2.504374 -0.945396 15 6 0 0.479745 -1.381697 0.865168 16 6 0 -3.962326 -0.899078 0.459791 17 6 0 -3.507832 -0.232037 -1.769785 18 6 0 2.650983 -0.965547 1.052773 19 6 0 -5.296978 -1.122479 0.166604 20 6 0 -4.838922 -0.442339 -2.115222 21 6 0 -3.140150 2.632416 1.397454 22 6 0 2.402169 -1.304272 2.359817 23 6 0 -5.712413 -0.884551 -1.134648 24 6 0 3.947840 -0.566668 0.488027 25 6 0 -2.691190 3.746064 -0.312293 26 6 0 5.110755 -0.517835 1.271261 27 6 0 4.033833 -0.223874 -0.869069 28 6 0 6.322871 -0.138884 0.720197 29 6 0 5.241090 0.156595 -1.431955 30 6 0 6.395039 0.201290 -0.638401 31 6 0 7.643439 0.592492 -1.211586 32 1 0 -1.525317 -2.012133 1.017930 33 1 0 -0.377115 1.029836 1.187030 34 1 0 -1.850473 0.392186 1.954322 35 1 0 -0.146614 -2.086695 -1.711496 36 1 0 -1.792525 -2.664946 -1.377591 37 1 0 -0.401285 -3.472320 -0.633022 38 1 0 -1.066622 1.250629 -1.305537 39 1 0 -2.801701 0.105762 -2.519907 40 1 0 -5.984012 -1.469558 0.929077 41 1 0 -5.197461 -0.269576 -3.123648 42 1 0 -3.552828 2.246279 2.319192 43 1 0 3.084785 -1.344047 3.196592 44 1 0 -2.712594 4.514163 -1.073303 45 1 0 5.075935 -0.778901 2.323701 46 1 0 3.135689 -0.260303 -1.475063 47 1 0 7.215936 -0.104988 1.334906 48 1 0 5.296563 0.419953 -2.482880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430756 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596227 4.267137 6.292364 0.000000 5 N 5.057317 3.612348 6.180060 2.931924 0.000000 6 N 2.560017 5.332290 8.711798 3.122577 4.813842 7 N 5.913821 4.733424 6.521567 2.773213 1.349556 8 N 7.137513 4.961752 6.344005 4.780265 2.187893 9 N 9.346055 12.853739 15.787841 9.553886 11.120327 10 C 3.849570 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087570 6.363478 2.390091 3.835012 12 C 3.655239 2.960591 6.377717 2.405321 1.448130 13 C 5.008287 2.369545 4.135253 2.417589 2.906503 14 C 3.917926 4.080691 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222212 1.350345 3.589080 3.734581 3.465061 17 C 6.249061 3.613359 3.610212 2.745113 3.649698 18 C 2.535368 6.254167 9.968283 4.388141 5.656431 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395746 4.108254 2.353428 4.133873 4.647152 21 C 5.939207 3.806909 6.069620 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124971 5.859977 23 C 7.489814 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635059 11.128195 5.189118 6.620379 25 C 7.055323 5.363137 6.576571 4.013982 2.087973 26 C 4.698441 8.709033 12.423468 6.536542 7.700301 27 C 4.972834 8.081408 11.081654 4.940922 6.764024 28 C 6.072930 9.988308 13.529915 7.465467 8.732909 29 C 6.289790 9.444158 12.303435 6.110231 7.916183 30 C 6.761423 10.323636 13.480237 7.286171 8.833774 31 C 8.185746 11.715093 14.740677 8.513475 10.076043 32 H 2.767336 2.329971 6.071569 3.302965 4.099141 33 H 3.258776 3.891394 7.434638 2.590950 2.072422 34 H 3.393673 2.307502 6.344939 3.353590 2.058698 35 H 4.382845 4.941118 6.928968 2.531788 5.190698 36 H 4.786447 3.888615 5.438766 3.106246 5.164699 37 H 3.829638 4.586551 7.060123 3.847237 5.932807 38 H 5.193099 4.597707 6.379752 0.976568 2.439067 39 H 6.457732 4.491118 4.495504 2.324086 3.846816 40 H 6.933464 2.569963 2.608202 5.837234 5.206062 41 H 8.351477 5.192145 2.596894 4.754383 5.442306 42 H 5.844851 3.433864 6.098005 4.874750 2.130485 43 H 2.445342 6.812445 11.102918 6.169389 6.683884 44 H 7.989764 6.364064 7.067369 4.607799 3.129209 45 H 4.428952 8.668075 12.652714 7.015622 7.900054 46 H 4.904742 7.477787 10.168607 4.045384 6.161365 47 H 6.771439 10.836560 14.517389 8.493541 9.611135 48 H 7.113939 9.933224 12.431504 6.284775 8.261011 6 7 8 9 10 6 N 0.000000 7 N 5.093794 0.000000 8 N 6.965285 2.252688 0.000000 9 N 7.608569 10.732350 12.733008 0.000000 10 C 3.230984 2.969157 4.488047 10.390831 0.000000 11 C 2.494436 4.447391 5.929826 10.046186 1.559950 12 C 3.587289 2.425707 3.605244 10.452207 1.545800 13 C 4.669466 3.409326 4.386217 11.829875 1.533406 14 C 3.018704 5.376505 7.009927 10.085418 2.550052 15 C 1.298405 4.884404 6.488600 8.867677 2.553578 16 C 5.519588 4.296010 4.660026 12.929107 2.574573 17 C 5.495426 3.688843 4.700515 12.221422 2.546873 18 C 1.376536 5.988161 7.756285 6.861726 4.435830 19 C 6.849037 5.215011 5.202815 14.224136 3.864198 20 C 6.830136 4.713755 5.236718 13.573309 3.841973 21 C 6.059428 2.196954 1.323584 12.314985 3.594866 22 C 2.313965 6.459851 7.932401 7.769707 4.804969 23 C 7.391197 5.364035 5.450370 14.494005 4.329291 24 C 2.453225 6.715059 8.616136 5.392294 5.549646 25 C 6.403253 1.322767 1.352569 11.779049 4.116809 26 C 3.743574 7.843585 9.629102 4.830630 6.819554 27 C 2.828297 6.593085 8.676408 4.831228 5.636813 28 C 4.877501 8.717818 10.571927 3.509220 7.924418 29 C 4.213397 7.607020 9.708389 3.509466 6.928226 30 C 5.069974 8.615980 10.612632 2.590977 7.976369 31 C 6.464266 9.754351 11.758202 1.162663 9.295614 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973369 2.730970 4.162088 9.480872 2.159808 34 H 4.067924 3.300848 3.916562 11.132253 2.193589 35 H 2.788831 5.287389 7.161664 9.302557 2.828824 36 H 4.057095 5.499157 6.959188 11.051048 2.764484 37 H 3.250444 6.381109 7.969305 10.119584 3.498866 38 H 3.788921 1.921114 4.050897 9.739368 1.932030 39 H 5.268640 3.537995 4.939609 11.520427 2.709143 40 H 7.581024 6.051587 5.757984 15.063261 4.726869 41 H 7.571760 5.289480 5.822738 13.982260 4.712028 42 H 6.410520 3.226026 2.152651 12.919255 4.004111 43 H 3.358015 7.318713 8.674571 7.741254 5.824132 44 H 7.105986 2.102384 2.149524 11.944792 4.950609 45 H 4.108461 8.207427 9.828035 5.631447 7.095187 46 H 2.446428 5.910158 8.071948 5.650440 4.878587 47 H 5.844302 9.637725 11.410708 3.492092 8.893814 48 H 4.842049 7.791593 9.956198 3.492745 7.269694 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526588 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570397 3.635374 1.396259 3.628659 4.915838 18 C 3.672382 4.449987 5.905588 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431397 22 C 3.910863 4.571898 6.187056 4.756932 2.436326 23 C 5.069568 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579250 7.045056 5.325972 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680387 8.326418 6.619297 4.728364 27 C 5.218690 5.878981 7.078338 5.346710 4.120641 28 C 7.360437 7.819840 9.434184 7.689403 5.975594 29 C 6.581061 7.144721 8.348195 6.620486 5.505773 30 C 7.542276 8.027912 9.448903 7.694515 6.305337 31 C 8.916433 9.353280 10.749426 8.998835 7.715494 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230684 3.124553 35 H 2.165274 4.185005 3.537879 1.091003 2.743819 36 H 2.170606 4.234961 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645896 4.943598 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629057 5.707707 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615874 43 H 4.944812 5.449400 7.188714 5.797060 3.496167 44 H 6.481072 4.457969 5.010570 7.275188 6.979245 45 H 6.356978 6.821908 8.582109 6.943264 4.859593 46 H 4.565198 5.319281 6.248932 4.562691 3.713253 47 H 8.300202 8.702529 10.410463 8.673908 6.872184 48 H 7.043919 7.603061 8.609040 6.935586 6.136539 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998751 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286221 6.826519 4.501793 4.967780 22 C 6.654403 7.289130 1.372955 8.007503 8.555834 23 C 2.367541 2.385237 8.645101 1.386525 1.385663 24 C 7.917198 7.797226 1.469654 9.267087 9.165127 25 C 4.877422 4.314682 7.252688 5.542760 5.040439 26 C 9.117271 9.143833 2.509713 10.483643 10.510473 27 C 8.133900 7.595266 2.481095 9.431021 8.962500 28 C 10.316539 10.141568 3.778457 11.674537 11.520300 29 C 9.454947 8.764063 3.760550 10.735097 10.120881 30 C 10.473388 9.976705 4.270777 11.794222 11.348883 31 C 11.819986 11.195636 5.699072 13.126116 12.557737 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628905 5.466149 5.742812 34 H 2.891524 4.123769 4.787414 4.167559 5.117465 35 H 4.548031 3.839393 4.089585 5.566258 4.988452 36 H 3.346983 3.002522 5.342227 4.128551 3.842475 37 H 4.527343 4.630583 4.294434 5.488986 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781612 7.099782 4.361677 5.342914 43 H 7.572968 8.328509 2.219776 8.915373 9.581940 44 H 5.763279 4.862500 7.957096 6.323618 5.493066 45 H 9.229234 9.525584 2.744173 10.600398 10.868381 46 H 7.384681 6.650115 2.668757 8.634136 8.002335 47 H 11.240549 11.164875 4.653918 12.608459 12.543396 48 H 9.804396 8.857255 4.628126 11.028236 10.178741 21 22 23 24 25 21 C 0.000000 22 C 6.865927 0.000000 23 C 5.039557 8.844992 0.000000 24 C 7.829483 2.537077 9.800746 0.000000 25 C 2.089262 7.654304 5.589871 7.957191 0.000000 26 C 8.832748 3.023222 11.093414 1.402930 9.030992 27 C 8.047457 3.775618 9.772223 1.402359 7.829198 28 C 9.883701 4.406630 12.200186 2.424391 9.869759 29 C 9.185883 4.956929 11.006889 2.425270 8.778326 30 C 10.048627 5.215270 12.166170 2.801318 9.758653 31 C 11.280700 6.619935 13.437498 4.229632 10.842430 32 H 4.931892 4.210329 4.841157 5.685562 6.023751 33 H 3.201079 3.814172 6.125396 4.662903 3.870504 34 H 2.644239 4.596450 5.107483 6.057215 4.134350 35 H 6.395064 4.866628 5.723288 4.890085 6.515651 36 H 6.130172 5.780580 4.312116 6.390234 6.560755 37 H 6.992283 4.638628 5.929271 5.349248 7.579684 38 H 3.676278 5.656399 5.115816 5.627102 3.138941 39 H 4.673783 7.271875 3.372226 7.419982 4.258823 40 H 5.013293 8.508957 2.162165 9.982555 6.291771 41 H 5.752777 9.428327 2.144642 9.837123 5.505495 42 H 1.081205 6.933257 5.137599 8.217412 3.149046 43 H 7.602563 1.080620 9.816388 2.947118 8.460696 44 H 3.135031 8.473565 6.176471 8.521383 1.081467 45 H 8.944220 2.725132 11.329598 2.165027 9.367604 46 H 7.483672 4.041563 8.876626 2.146432 7.166277 47 H 10.711947 5.065676 13.185167 3.407463 10.756161 48 H 9.546210 5.899338 11.167677 3.408631 8.920687 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806949 6.137002 8.074142 7.515956 8.388964 33 H 5.702551 5.025514 6.817158 6.259861 7.062631 34 H 7.053609 6.555618 8.283034 7.862102 8.645642 35 H 6.244845 4.653593 7.180622 5.842760 7.012819 36 H 7.699466 6.337498 8.754505 7.578641 8.706200 37 H 6.537420 5.502581 7.626091 6.756013 7.725637 38 H 6.922957 5.327223 7.787102 6.403135 7.564560 39 H 8.795953 7.039777 9.685863 8.116201 9.387716 40 H 11.140768 10.253890 12.380375 11.585411 12.589266 41 H 11.208754 9.502737 12.145380 10.583327 11.865253 42 H 9.154024 8.592095 10.284708 9.786260 10.577778 43 H 2.914460 4.322624 4.250900 5.322126 5.296510 44 H 9.592850 8.246513 10.320228 9.076240 10.086574 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382954 3.255847 0.000000 34 H 10.009868 2.600635 1.779359 0.000000 35 H 8.253052 3.058782 4.262317 4.741962 0.000000 36 H 9.983780 2.497216 4.715090 4.522284 1.776201 37 H 9.031889 2.474114 4.856191 4.871233 1.774238 38 H 8.735396 4.031689 2.595585 3.460929 3.485534 39 H 10.538005 4.316356 4.524811 4.583187 3.536932 40 H 13.947827 4.492464 6.144168 4.647941 6.436512 41 H 13.011067 5.802914 6.595919 6.117682 5.550419 42 H 11.855707 4.892663 3.584226 2.543385 6.828133 43 H 6.630501 5.142562 4.653860 5.377221 5.923072 44 H 11.074567 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841230 5.856561 7.034416 6.728161 46 H 4.595268 5.568564 4.592493 6.086726 3.763658 47 H 2.674670 8.952496 7.678809 9.101133 8.210655 48 H 2.674656 8.044176 6.784602 8.412470 6.042060 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162301 4.703723 2.407470 0.000000 40 H 4.931351 6.133355 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344426 4.653012 43 H 6.815869 5.598944 6.650992 8.332528 9.348820 44 H 7.244219 8.325858 3.662487 4.640539 7.107504 45 H 8.026984 6.782084 7.417639 9.289797 11.168903 46 H 5.484442 4.851420 4.468901 6.039728 9.508477 47 H 9.750046 8.557670 8.798318 10.735783 13.276496 48 H 7.809829 7.144035 6.524284 8.104441 11.935789 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473562 7.597248 0.000000 44 H 5.767376 4.166331 9.282253 0.000000 45 H 11.639402 9.143702 2.246332 10.010862 0.000000 46 H 8.494664 8.087991 4.795983 7.560380 4.296988 47 H 13.190838 11.066325 4.697611 11.212124 2.451832 48 H 10.536155 10.232648 6.345081 9.104727 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760316 0.0623263 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3962667189 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 3362 2944. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000455 -0.000002888 -0.000001970 2 9 0.000000300 -0.000002224 -0.000000707 3 9 -0.000000132 0.000001160 -0.000000189 4 8 -0.000000200 0.000001344 0.000000562 5 7 0.000000009 -0.000001025 0.000002692 6 7 0.000000058 -0.000000177 -0.000001257 7 7 -0.000000272 0.000000265 0.000003508 8 7 -0.000000144 -0.000001081 0.000004817 9 7 -0.000000255 0.000002487 -0.000000043 10 6 0.000000009 0.000000008 0.000000096 11 6 0.000000136 -0.000000357 -0.000001548 12 6 0.000000077 -0.000001286 0.000001215 13 6 -0.000000045 0.000000329 -0.000000018 14 6 0.000000037 0.000001004 -0.000002640 15 6 0.000000198 -0.000000979 -0.000001535 16 6 0.000000119 -0.000000812 -0.000000366 17 6 -0.000000227 0.000001759 0.000000325 18 6 0.000000194 -0.000001047 -0.000001339 19 6 0.000000088 -0.000000559 -0.000000458 20 6 -0.000000268 0.000002063 0.000000266 21 6 0.000000023 -0.000001825 0.000003520 22 6 0.000000413 -0.000002565 -0.000001685 23 6 -0.000000088 0.000000903 -0.000000140 24 6 0.000000106 -0.000000322 -0.000001064 25 6 -0.000000304 0.000000145 0.000004752 26 6 0.000000255 -0.000001131 -0.000001185 27 6 -0.000000091 0.000001262 -0.000000740 28 6 0.000000112 -0.000000406 -0.000001033 29 6 -0.000000093 0.000001984 -0.000000352 30 6 -0.000000023 0.000001161 -0.000000557 31 6 -0.000000432 0.000001793 -0.000000151 32 1 0.000000270 -0.000001287 -0.000001981 33 1 0.000000083 -0.000001397 0.000001333 34 1 0.000000236 -0.000002372 0.000000801 35 1 -0.000000097 0.000001922 -0.000002251 36 1 -0.000000015 0.000001430 -0.000002690 37 1 0.000000142 0.000000672 -0.000003798 38 1 -0.000000258 0.000001399 0.000001671 39 1 -0.000000347 0.000002657 0.000000608 40 1 0.000000219 -0.000001474 -0.000000755 41 1 -0.000000408 0.000003192 0.000000504 42 1 0.000000156 -0.000002900 0.000003165 43 1 0.000000525 -0.000003461 -0.000001840 44 1 -0.000000454 0.000001020 0.000005627 45 1 0.000000363 -0.000002360 -0.000001457 46 1 -0.000000205 0.000001886 -0.000000608 47 1 0.000000161 -0.000001087 -0.000000997 48 1 -0.000000389 0.000003179 -0.000000109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005627 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000033 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= -1.50D-11 DEPred=-4.26D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 4.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 ITU= 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.74762299D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27610 0.72390 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 -0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60128 0.00000 -0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 -0.00000 0.00000 2.62015 R35 2.04741 0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 -0.00000 0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93173 0.00000 -0.00000 0.00000 -0.00000 1.93173 A12 1.91965 0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 -0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 -0.00000 0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 0.00000 2.12512 A64 2.08555 0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 -0.00000 0.00000 -0.00000 2.00196 A67 2.12297 0.00000 -0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 -0.00000 -0.00000 0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 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0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 -0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 -0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.14016 -0.00000 -0.00000 0.00000 -0.00000 -3.14016 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11898 0.00000 0.00001 0.00000 0.00001 -3.11897 D90 0.02286 0.00000 0.00001 0.00000 0.00001 0.02287 D91 0.02146 0.00000 0.00001 0.00000 0.00001 0.02147 D92 -3.11989 0.00000 0.00001 0.00000 0.00001 -3.11988 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 0.00000 -0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 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3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.173474D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701382 2.561186 2 9 0 -3.564266 -1.136308 1.728140 3 9 0 -6.998727 -1.092921 -1.443937 4 8 0 -0.864813 0.296765 -1.249731 5 7 0 -2.135894 2.031924 0.742692 6 7 0 1.551023 -1.019909 0.226951 7 7 0 -1.833864 2.740146 -0.365685 8 7 0 -3.515692 3.729788 0.759780 9 7 0 8.659679 0.910913 -1.678107 10 6 0 -1.554963 -0.206875 -0.135090 11 6 0 -0.884064 -1.560071 0.255037 12 6 0 -1.434258 0.798755 1.032659 13 6 0 -3.029956 -0.450568 -0.476178 14 6 0 -0.801538 -2.504379 -0.945393 15 6 0 0.479744 -1.381701 0.865169 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507832 -0.232042 -1.769785 18 6 0 2.650982 -0.965550 1.052775 19 6 0 -5.296979 -1.122474 0.166609 20 6 0 -4.838924 -0.442343 -2.115220 21 6 0 -3.140143 2.632420 1.397448 22 6 0 2.402168 -1.304279 2.359817 23 6 0 -5.712414 -0.884550 -1.134644 24 6 0 3.947838 -0.566669 0.488028 25 6 0 -2.691183 3.746063 -0.312303 26 6 0 5.110756 -0.517850 1.271259 27 6 0 4.033827 -0.223856 -0.869063 28 6 0 6.322871 -0.138895 0.720195 29 6 0 5.241083 0.156617 -1.431948 30 6 0 6.395035 0.201298 -0.638398 31 6 0 7.643434 0.592504 -1.211582 32 1 0 -1.525319 -2.012133 1.017932 33 1 0 -0.377111 1.029835 1.187024 34 1 0 -1.850469 0.392189 1.954319 35 1 0 -0.146615 -2.086703 -1.711493 36 1 0 -1.792527 -2.664950 -1.377588 37 1 0 -0.401289 -3.472326 -0.633017 38 1 0 -1.066621 1.250622 -1.305543 39 1 0 -2.801702 0.105754 -2.519909 40 1 0 -5.984012 -1.469549 0.929083 41 1 0 -5.197463 -0.269582 -3.123646 42 1 0 -3.552820 2.246287 2.319187 43 1 0 3.084785 -1.344055 3.196592 44 1 0 -2.712588 4.514159 -1.073316 45 1 0 5.075940 -0.778932 2.323695 46 1 0 3.135681 -0.260274 -1.475054 47 1 0 7.215939 -0.105011 1.334901 48 1 0 5.296553 0.419990 -2.482870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430757 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596231 4.267137 6.292364 0.000000 5 N 5.057323 3.612347 6.180060 2.931924 0.000000 6 N 2.560017 5.332289 8.711797 3.122576 4.813838 7 N 5.913827 4.733423 6.521567 2.773213 1.349556 8 N 7.137518 4.961750 6.344006 4.780266 2.187893 9 N 9.346055 12.853734 15.787839 9.553881 11.120312 10 C 3.849573 2.893574 5.668573 1.404416 2.473905 11 C 2.830285 3.087571 6.363478 2.390091 3.835012 12 C 3.655244 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080694 6.375414 2.818338 5.020775 15 C 1.747011 4.142337 7.832170 3.016270 4.302255 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656429 19 C 6.530139 2.332566 2.343219 4.864602 4.502728 20 C 7.395746 4.108254 2.353428 4.133873 4.647153 21 C 5.939212 3.806908 6.069621 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124973 5.859979 23 C 7.489814 3.587959 1.339283 4.990790 4.982139 24 C 3.975889 7.635056 11.128195 5.189117 6.620373 25 C 7.055329 5.363136 6.576571 4.013982 2.087973 26 C 4.698442 8.709032 12.423469 6.536545 7.700303 27 C 4.972833 8.081402 11.081652 4.940914 6.764005 28 C 6.072930 9.988307 13.529915 7.465468 8.732907 29 C 6.289789 9.444152 12.303432 6.110222 7.916163 30 C 6.761423 10.323632 13.480235 7.286167 8.833762 31 C 8.185746 11.715089 14.740675 8.513471 10.076030 32 H 2.767335 2.329972 6.071568 3.302965 4.099141 33 H 3.258783 3.891393 7.434638 2.590949 2.072422 34 H 3.393677 2.307501 6.344940 3.353590 2.058698 35 H 4.382843 4.941120 6.928970 2.531788 5.190698 36 H 4.786445 3.888618 5.438767 3.106245 5.164699 37 H 3.829634 4.586553 7.060124 3.847237 5.932807 38 H 5.193103 4.597706 6.379751 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846817 40 H 6.933463 2.569963 2.608202 5.837234 5.206061 41 H 8.351477 5.192145 2.596894 4.754383 5.442307 42 H 5.844855 3.433863 6.098007 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169392 6.683887 44 H 7.989770 6.364062 7.067368 4.607799 3.129209 45 H 4.428952 8.668078 12.652716 7.015629 7.900065 46 H 4.904742 7.477779 10.168603 4.045369 6.161337 47 H 6.771439 10.836560 14.517390 8.493544 9.611138 48 H 7.113939 9.933216 12.431499 6.284763 8.260983 6 7 8 9 10 6 N 0.000000 7 N 5.093790 0.000000 8 N 6.965280 2.252688 0.000000 9 N 7.608569 10.732334 12.732989 0.000000 10 C 3.230982 2.969157 4.488047 10.390826 0.000000 11 C 2.494436 4.447391 5.929826 10.046185 1.559950 12 C 3.587284 2.425707 3.605244 10.452196 1.545800 13 C 4.669465 3.409326 4.386218 11.829871 1.533406 14 C 3.018706 5.376505 7.009927 10.085422 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519586 4.296009 4.660026 12.929103 2.574573 17 C 5.495426 3.688844 4.700516 12.221419 2.546873 18 C 1.376536 5.988160 7.756282 6.861725 4.435829 19 C 6.849036 5.215010 5.202815 14.224133 3.864198 20 C 6.830136 4.713755 5.236720 13.573306 3.841973 21 C 6.059423 2.196954 1.323584 12.314968 3.594866 22 C 2.313965 6.459854 7.932403 7.769708 4.804971 23 C 7.391196 5.364035 5.450371 14.494003 4.329291 24 C 2.453225 6.715053 8.616128 5.392294 5.549644 25 C 6.403249 1.322767 1.352569 11.779031 4.116809 26 C 3.743574 7.843589 9.629104 4.830630 6.819555 27 C 2.828297 6.593065 8.676385 4.831228 5.636806 28 C 4.877501 8.717818 10.571925 3.509220 7.924418 29 C 4.213396 7.606999 9.708364 3.509466 6.928219 30 C 5.069973 8.615968 10.612617 2.590977 7.976364 31 C 6.464265 9.754337 11.758185 1.162663 9.295609 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973363 2.730971 4.162088 9.480859 2.159808 34 H 4.067919 3.300848 3.916562 11.132242 2.193589 35 H 2.788833 5.287389 7.161664 9.302561 2.828824 36 H 4.057096 5.499157 6.959189 11.051051 2.764484 37 H 3.250448 6.381108 7.969305 10.119592 3.498866 38 H 3.788919 1.921114 4.050898 9.739359 1.932030 39 H 5.268640 3.537996 4.939611 11.520424 2.709143 40 H 7.581023 6.051585 5.757983 15.063258 4.726869 41 H 7.571760 5.289481 5.822741 13.982258 4.712028 42 H 6.410515 3.226026 2.152651 12.919238 4.004112 43 H 3.358015 7.318718 8.674574 7.741255 5.824134 44 H 7.105982 2.102384 2.149524 11.944773 4.950609 45 H 4.108461 8.207440 9.828048 5.631447 7.095192 46 H 2.446427 5.910127 8.071916 5.650440 4.878575 47 H 5.844302 9.637730 11.410712 3.492092 8.893816 48 H 4.842048 7.791562 9.956163 3.492745 7.269683 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672382 4.449984 5.905587 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571900 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579244 7.045054 5.325974 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680388 8.326419 6.619295 4.728364 27 C 5.218690 5.878965 7.078333 5.346716 4.120640 28 C 7.360436 7.819838 9.434184 7.689403 5.975594 29 C 6.581061 7.144705 8.348189 6.620492 5.505772 30 C 7.542276 8.027902 9.448899 7.694518 6.305337 31 C 8.916432 9.353269 10.749422 8.998839 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149458 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084899 3.426300 5.607367 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919245 6.387163 5.615873 43 H 4.944812 5.449402 7.188714 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821917 8.582113 6.943260 4.859593 46 H 4.565198 5.319258 6.248923 4.562702 3.713253 47 H 8.300201 8.702531 10.410465 8.673906 6.872184 48 H 7.043919 7.603040 8.609032 6.935595 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286223 6.826516 4.501793 4.967782 22 C 6.654403 7.289130 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797225 1.469654 9.267086 9.165126 25 C 4.877421 4.314682 7.252686 5.542759 5.040440 26 C 9.117271 9.143834 2.509713 10.483643 10.510474 27 C 8.133895 7.595262 2.481095 9.431017 8.962497 28 C 10.316539 10.141569 3.778457 11.674537 11.520300 29 C 9.454942 8.764058 3.760550 10.735093 10.120877 30 C 10.473384 9.976703 4.270777 11.794219 11.348881 31 C 11.819982 11.195633 5.699072 13.126113 12.557735 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628902 5.466149 5.742812 34 H 2.891524 4.123769 4.787410 4.167559 5.117466 35 H 4.548032 3.839394 4.089585 5.566260 4.988454 36 H 3.346986 3.002521 5.342228 4.128554 3.842475 37 H 4.527344 4.630583 4.294435 5.488988 5.574076 38 H 4.015311 2.893670 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676729 4.781614 7.099778 4.361678 5.342917 43 H 7.572968 8.328510 2.219776 8.915372 9.581940 44 H 5.763278 4.862500 7.957094 6.323616 5.493067 45 H 9.229237 9.525588 2.744173 10.600401 10.868384 46 H 7.384674 6.650108 2.668757 8.634130 8.002329 47 H 11.240550 11.164877 4.653918 12.608459 12.543398 48 H 9.804389 8.857247 4.628126 11.028229 10.178736 21 22 23 24 25 21 C 0.000000 22 C 6.865928 0.000000 23 C 5.039558 8.844992 0.000000 24 C 7.829476 2.537077 9.800745 0.000000 25 C 2.089262 7.654307 5.589871 7.957185 0.000000 26 C 8.832749 3.023223 11.093415 1.402930 9.030995 27 C 8.047436 3.775618 9.772220 1.402359 7.829176 28 C 9.883698 4.406631 12.200186 2.424391 9.869758 29 C 9.185861 4.956929 11.006886 2.425270 8.778301 30 C 10.048614 5.215270 12.166168 2.801318 9.758640 31 C 11.280684 6.619936 13.437496 4.229632 10.842414 32 H 4.931892 4.210329 4.841156 5.685562 6.023752 33 H 3.201079 3.814174 6.125396 4.662896 3.870505 34 H 2.644239 4.596450 5.107483 6.057209 4.134350 35 H 6.395064 4.866627 5.723290 4.890087 6.515651 36 H 6.130173 5.780579 4.312118 6.390235 6.560755 37 H 6.992284 4.638627 5.929272 5.349251 7.579684 38 H 3.676278 5.656403 5.115815 5.627099 3.138941 39 H 4.673785 7.271876 3.372226 7.419982 4.258824 40 H 5.013293 8.508956 2.162165 9.982554 6.291770 41 H 5.752779 9.428328 2.144642 9.837123 5.505496 42 H 1.081205 6.933257 5.137601 8.217404 3.149046 43 H 7.602565 1.080620 9.816387 2.947119 8.460700 44 H 3.135031 8.473568 6.176470 8.521378 1.081467 45 H 8.944232 2.725133 11.329601 2.165027 9.367618 46 H 7.483643 4.041562 8.876620 2.146432 7.166245 47 H 10.711950 5.065677 13.185168 3.407463 10.756166 48 H 9.546180 5.899338 11.167672 3.408630 8.920652 26 27 28 29 30 26 C 0.000000 27 C 2.413956 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806949 6.137002 8.074141 7.515956 8.388964 33 H 5.702553 5.025495 6.817156 6.259842 7.062619 34 H 7.053609 6.555604 8.283031 7.862087 8.645632 35 H 6.244843 4.653599 7.180621 5.842767 7.012822 36 H 7.699464 6.337503 8.754504 7.578646 8.706202 37 H 6.537418 5.502593 7.626091 6.756025 7.725643 38 H 6.922961 5.327210 7.787103 6.403121 7.564553 39 H 8.795955 7.039772 9.685864 8.116196 9.387714 40 H 11.140767 10.253886 12.380374 11.585407 12.589263 41 H 11.208756 9.502734 12.145382 10.583324 11.865251 42 H 9.154024 8.592075 10.284704 9.786239 10.577764 43 H 2.914461 4.322624 4.250901 5.322126 5.296510 44 H 9.592854 8.246491 10.320228 9.076215 10.086561 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382941 3.255847 0.000000 34 H 10.009857 2.600636 1.779359 0.000000 35 H 8.253055 3.058782 4.262316 4.741962 0.000000 36 H 9.983783 2.497216 4.715090 4.522285 1.776201 37 H 9.031895 2.474114 4.856190 4.871233 1.774238 38 H 8.735388 4.031689 2.595585 3.460929 3.485533 39 H 10.538003 4.316354 4.524811 4.583187 3.536932 40 H 13.947824 4.492464 6.144168 4.647941 6.436515 41 H 13.011065 5.802912 6.595919 6.117683 5.550420 42 H 11.855692 4.892664 3.584226 2.543385 6.828134 43 H 6.630501 5.142562 4.653863 5.377222 5.923071 44 H 11.074551 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841230 5.856571 7.034423 6.728157 46 H 4.595268 5.568565 4.592466 6.086707 3.763670 47 H 2.674670 8.952495 7.678811 9.101133 8.210653 48 H 2.674656 8.044176 6.784577 8.412451 6.042070 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162298 4.703721 2.407470 0.000000 40 H 4.931355 6.133357 6.047613 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394140 7.165905 4.506796 5.344428 4.653012 43 H 6.815868 5.598942 6.650995 8.332530 9.348819 44 H 7.244219 8.325858 3.662487 4.640540 7.107502 45 H 8.026980 6.782076 7.417649 9.289801 11.168905 46 H 5.484451 4.851439 4.468879 6.039719 9.508471 47 H 9.750044 8.557667 8.798322 10.735786 13.276496 48 H 7.809837 7.144051 6.524264 8.104433 11.935783 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473563 7.597249 0.000000 44 H 5.767377 4.166331 9.282258 0.000000 45 H 11.639406 9.143712 2.246333 10.010877 0.000000 46 H 8.494659 8.087963 4.795982 7.560347 4.296988 47 H 13.190840 11.066326 4.697612 11.212131 2.451832 48 H 10.536150 10.232620 6.345081 9.104691 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3964592676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.76D-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 0.000000452 -0.000002889 -0.000001940 2 9 0.000000302 -0.000002228 -0.000000711 3 9 -0.000000131 0.000001159 -0.000000191 4 8 -0.000000193 0.000001352 0.000000565 5 7 0.000000023 -0.000001047 0.000002679 6 7 0.000000088 -0.000000185 -0.000001247 7 7 -0.000000273 0.000000267 0.000003537 8 7 -0.000000140 -0.000001073 0.000004774 9 7 -0.000000288 0.000002471 -0.000000028 10 6 -0.000000004 0.000000026 0.000000083 11 6 0.000000134 -0.000000366 -0.000001537 12 6 0.000000074 -0.000001269 0.000001210 13 6 -0.000000048 0.000000320 -0.000000003 14 6 0.000000033 0.000001000 -0.000002637 15 6 0.000000210 -0.000000973 -0.000001547 16 6 0.000000124 -0.000000810 -0.000000376 17 6 -0.000000229 0.000001763 0.000000323 18 6 0.000000194 -0.000001045 -0.000001354 19 6 0.000000098 -0.000000563 -0.000000451 20 6 -0.000000265 0.000002067 0.000000263 21 6 0.000000030 -0.000001836 0.000003518 22 6 0.000000416 -0.000002548 -0.000001712 23 6 -0.000000092 0.000000898 -0.000000140 24 6 0.000000099 -0.000000321 -0.000001063 25 6 -0.000000319 0.000000167 0.000004764 26 6 0.000000209 -0.000001132 -0.000001186 27 6 -0.000000108 0.000001244 -0.000000696 28 6 0.000000101 -0.000000429 -0.000000916 29 6 -0.000000201 0.000001966 -0.000000418 30 6 -0.000000085 0.000001134 -0.000000528 31 6 -0.000000228 0.000001861 -0.000000244 32 1 0.000000271 -0.000001283 -0.000001984 33 1 0.000000086 -0.000001401 0.000001334 34 1 0.000000234 -0.000002376 0.000000807 35 1 -0.000000093 0.000001924 -0.000002257 36 1 -0.000000016 0.000001430 -0.000002691 37 1 0.000000142 0.000000673 -0.000003799 38 1 -0.000000262 0.000001391 0.000001677 39 1 -0.000000350 0.000002667 0.000000610 40 1 0.000000218 -0.000001480 -0.000000756 41 1 -0.000000409 0.000003196 0.000000505 42 1 0.000000149 -0.000002910 0.000003173 43 1 0.000000518 -0.000003460 -0.000001843 44 1 -0.000000450 0.000001013 0.000005635 45 1 0.000000364 -0.000002335 -0.000001465 46 1 -0.000000189 0.000001872 -0.000000614 47 1 0.000000180 -0.000001065 -0.000000992 48 1 -0.000000370 0.000003164 -0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005635 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000009 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= 4.09D-12 DEPred=-8.17D-12 R=-5.01D-01 Trust test=-5.01D-01 RLast= 2.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-9.04802195D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231687D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002624 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93173 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 -0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 -0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 -0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 -0.00000 -0.00000 -0.00042 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 0.000026 0.000004 NO Predicted change in Energy=-1.773627D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701385 2.561192 2 9 0 -3.564268 -1.136297 1.728145 3 9 0 -6.998727 -1.092921 -1.443932 4 8 0 -0.864811 0.296753 -1.249734 5 7 0 -2.135888 2.031926 0.742680 6 7 0 1.551021 -1.019911 0.226956 7 7 0 -1.833856 2.740142 -0.365701 8 7 0 -3.515682 3.729792 0.759758 9 7 0 8.659669 0.910937 -1.678105 10 6 0 -1.554962 -0.206879 -0.135090 11 6 0 -0.884065 -1.560074 0.255044 12 6 0 -1.434254 0.798756 1.032654 13 6 0 -3.029955 -0.450571 -0.476177 14 6 0 -0.801541 -2.504388 -0.945381 15 6 0 0.479743 -1.381703 0.865176 16 6 0 -3.962327 -0.899070 0.459798 17 6 0 -3.507831 -0.232052 -1.769785 18 6 0 2.650981 -0.965553 1.052779 19 6 0 -5.296980 -1.122469 0.166614 20 6 0 -4.838923 -0.442352 -2.115218 21 6 0 -3.140136 2.632427 1.397432 22 6 0 2.402169 -1.304283 2.359822 23 6 0 -5.712415 -0.884552 -1.134640 24 6 0 3.947836 -0.566669 0.488031 25 6 0 -2.691173 3.746060 -0.312325 26 6 0 5.110764 -0.517896 1.271250 27 6 0 4.033813 -0.223807 -0.869048 28 6 0 6.322877 -0.138934 0.720186 29 6 0 5.241067 0.156672 -1.431934 30 6 0 6.395029 0.201310 -0.638396 31 6 0 7.643425 0.592522 -1.211580 32 1 0 -1.525321 -2.012132 1.017941 33 1 0 -0.377107 1.029835 1.187017 34 1 0 -1.850466 0.392197 1.954316 35 1 0 -0.146617 -2.086716 -1.711484 36 1 0 -1.792530 -2.664961 -1.377576 37 1 0 -0.401292 -3.472334 -0.633001 38 1 0 -1.066617 1.250611 -1.305551 39 1 0 -2.801700 0.105738 -2.519910 40 1 0 -5.984014 -1.469538 0.929090 41 1 0 -5.197462 -0.269596 -3.123646 42 1 0 -3.552814 2.246300 2.319173 43 1 0 3.084786 -1.344056 3.196596 44 1 0 -2.712576 4.514153 -1.073341 45 1 0 5.075958 -0.779021 2.323676 46 1 0 3.135659 -0.260192 -1.475030 47 1 0 7.215953 -0.105085 1.334882 48 1 0 5.296527 0.420084 -2.482846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596234 4.267138 6.292363 0.000000 5 N 5.057330 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711796 3.122574 4.813832 7 N 5.913834 4.733423 6.521568 2.773213 1.349556 8 N 7.137526 4.961750 6.344007 4.780265 2.187893 9 N 9.346055 12.853729 15.787833 9.553871 11.120291 10 C 3.849576 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363478 2.390091 3.835012 12 C 3.655251 2.960591 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906504 14 C 3.917921 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142338 7.832170 3.016270 4.302254 16 C 5.222215 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745112 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656426 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395748 4.108254 2.353428 4.133872 4.647153 21 C 5.939220 3.806907 6.069621 4.199996 1.340827 22 C 1.710502 6.002133 10.143474 5.124975 5.859983 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635055 11.128193 5.189114 6.620366 25 C 7.055336 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709038 12.423472 6.536552 7.700321 27 C 4.972833 8.081391 11.081642 4.940893 6.763964 28 C 6.072931 9.988311 13.529917 7.465472 8.732917 29 C 6.289789 9.444141 12.303422 6.110202 7.916122 30 C 6.761422 10.323628 13.480231 7.286160 8.833746 31 C 8.185746 11.715084 14.740670 8.513462 10.076010 32 H 2.767335 2.329974 6.071569 3.302965 4.099142 33 H 3.258790 3.891394 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058698 35 H 4.382840 4.941122 6.928971 2.531786 5.190697 36 H 4.786443 3.888621 5.438769 3.106244 5.164700 37 H 3.829629 4.586556 7.060125 3.847236 5.932807 38 H 5.193108 4.597706 6.379751 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324085 3.846817 40 H 6.933466 2.569963 2.608202 5.837233 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442308 42 H 5.844863 3.433861 6.098006 4.874751 2.130485 43 H 2.445343 6.812446 11.102919 6.169394 6.683890 44 H 7.989777 6.364062 7.067370 4.607799 3.129209 45 H 4.428953 8.668091 12.652724 7.015646 7.900107 46 H 4.904740 7.477761 10.168588 4.045331 6.161270 47 H 6.771440 10.836568 14.517395 8.493554 9.611162 48 H 7.113938 9.933199 12.431484 6.284733 8.260923 6 7 8 9 10 6 N 0.000000 7 N 5.093784 0.000000 8 N 6.965274 2.252688 0.000000 9 N 7.608568 10.732310 12.732961 0.000000 10 C 3.230979 2.969158 4.488047 10.390817 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587279 2.425707 3.605244 10.452181 1.545800 13 C 4.669464 3.409327 4.386218 11.829863 1.533406 14 C 3.018707 5.376504 7.009927 10.085426 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519585 4.296010 4.660025 12.929096 2.574573 17 C 5.495424 3.688845 4.700517 12.221411 2.546873 18 C 1.376535 5.988157 7.756279 6.861725 4.435828 19 C 6.849035 5.215011 5.202815 14.224126 3.864199 20 C 6.830135 4.713757 5.236721 13.573299 3.841973 21 C 6.059418 2.196954 1.323584 12.314945 3.594866 22 C 2.313965 6.459857 7.932407 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493996 4.329291 24 C 2.453225 6.715045 8.616120 5.392294 5.549641 25 C 6.403243 1.322767 1.352568 11.779002 4.116809 26 C 3.743573 7.843607 9.629126 4.830630 6.819562 27 C 2.828297 6.593019 8.676338 4.831228 5.636788 28 C 4.877500 8.717828 10.571938 3.509220 7.924421 29 C 4.213396 7.606952 9.708314 3.509466 6.928202 30 C 5.069973 8.615949 10.612597 2.590977 7.976357 31 C 6.464265 9.754315 11.758160 1.162663 9.295601 32 H 3.327768 4.959210 6.082589 10.933756 2.142264 33 H 2.973357 2.730970 4.162088 9.480843 2.159808 34 H 4.067915 3.300848 3.916562 11.132229 2.193589 35 H 2.788834 5.287388 7.161663 9.302564 2.828823 36 H 4.057098 5.499157 6.959189 11.051055 2.764484 37 H 3.250451 6.381108 7.969305 10.119600 3.498866 38 H 3.788915 1.921114 4.050897 9.739343 1.932030 39 H 5.268637 3.537997 4.939612 11.520415 2.709143 40 H 7.581023 6.051586 5.757983 15.063252 4.726869 41 H 7.571758 5.289483 5.822741 13.982250 4.712028 42 H 6.410510 3.226026 2.152651 12.919218 4.004112 43 H 3.358015 7.318720 8.674578 7.741255 5.824136 44 H 7.105976 2.102384 2.149524 11.944742 4.950609 45 H 4.108460 8.207483 9.828098 5.631447 7.095207 46 H 2.446427 5.910050 8.071839 5.650440 4.878545 47 H 5.844301 9.637756 11.410743 3.492092 8.893825 48 H 4.842048 7.791492 9.956088 3.492745 7.269659 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813416 4.486563 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896119 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571903 6.187058 4.756929 2.436326 23 C 5.069568 5.082651 2.795979 5.174589 6.526043 24 C 4.938462 5.579238 7.045052 5.325975 3.582484 25 C 5.634058 3.474969 4.213471 6.560456 6.142896 26 C 6.169018 6.680402 8.326425 6.619286 4.728363 27 C 5.218689 5.878934 7.078319 5.346730 4.120640 28 C 7.360435 7.819846 9.434187 7.689396 5.975594 29 C 6.581060 7.144675 8.348175 6.620505 5.505771 30 C 7.542275 8.027890 9.448893 7.694521 6.305336 31 C 8.916431 9.353256 10.749415 8.998842 7.715493 32 H 1.094339 2.812402 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124551 35 H 2.165274 4.185003 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645893 4.943597 40 H 5.145096 5.084899 3.426300 5.607369 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870333 3.919244 6.387164 5.615873 43 H 4.944812 5.449405 7.188716 5.797058 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979245 45 H 6.356977 6.821949 8.582126 6.943242 4.859593 46 H 4.565197 5.319206 6.248900 4.562728 3.713252 47 H 8.300200 8.702549 10.410472 8.673895 6.872183 48 H 7.043918 7.602996 8.609011 6.935615 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286222 6.826513 4.501792 4.967782 22 C 6.654404 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797223 1.469654 9.267084 9.165124 25 C 4.877422 4.314684 7.252684 5.542760 5.040442 26 C 9.117276 9.143839 2.509713 10.483648 10.510478 27 C 8.133884 7.595248 2.481095 9.431007 8.962485 28 C 10.316541 10.141571 3.778457 11.674539 11.520302 29 C 9.454930 8.764044 3.760549 10.735082 10.120865 30 C 10.473379 9.976697 4.270777 11.794214 11.348875 31 C 11.819976 11.195626 5.699072 13.126108 12.557728 32 H 2.736682 3.856222 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628899 5.466149 5.742812 34 H 2.891524 4.123769 4.787408 4.167559 5.117466 35 H 4.548033 3.839394 4.089585 5.566261 4.988454 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294435 5.488990 5.574076 38 H 4.015311 2.893670 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781613 7.099777 4.361677 5.342916 43 H 7.572970 8.328511 2.219775 8.915374 9.581941 44 H 5.763278 4.862502 7.957091 6.323617 5.493068 45 H 9.229249 9.525599 2.744173 10.600411 10.868394 46 H 7.384654 6.650085 2.668757 8.634113 8.002311 47 H 11.240557 11.164883 4.653918 12.608466 12.543403 48 H 9.804371 8.857226 4.628126 11.028213 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829469 2.537077 9.800743 0.000000 25 C 2.089262 7.654310 5.589872 7.957176 0.000000 26 C 8.832769 3.023224 11.093419 1.402929 9.031016 27 C 8.047394 3.775618 9.772209 1.402359 7.829127 28 C 9.883710 4.406631 12.200187 2.424391 9.869770 29 C 9.185818 4.956929 11.006875 2.425270 8.778250 30 C 10.048597 5.215270 12.166164 2.801318 9.758619 31 C 11.280663 6.619936 13.437490 4.229632 10.842389 32 H 4.931893 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814178 6.125396 4.662889 3.870505 34 H 2.644239 4.596453 5.107483 6.057204 4.134350 35 H 6.395063 4.866625 5.723290 4.890087 6.515650 36 H 6.130173 5.780578 4.312119 6.390236 6.560755 37 H 6.992284 4.638624 5.929273 5.349254 7.579684 38 H 3.676278 5.656405 5.115815 5.627094 3.138941 39 H 4.673785 7.271877 3.372226 7.419978 4.258825 40 H 5.013292 8.508958 2.162165 9.982552 6.291770 41 H 5.752779 9.428329 2.144642 9.837120 5.505498 42 H 1.081205 6.933262 5.137600 8.217398 3.149046 43 H 7.602569 1.080620 9.816389 2.947118 8.460704 44 H 3.135031 8.473571 6.176472 8.521368 1.081467 45 H 8.944278 2.725134 11.329610 2.165027 9.367667 46 H 7.483574 4.041561 8.876604 2.146432 7.166164 47 H 10.711978 5.065678 13.185173 3.407463 10.756196 48 H 9.546115 5.899337 11.167655 3.408630 8.920574 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702569 5.025459 6.817165 6.259808 7.062606 34 H 7.053621 6.555577 8.283038 7.862061 8.645622 35 H 6.244834 4.653614 7.180614 5.842780 7.012824 36 H 7.699456 6.337515 8.754498 7.578657 8.706205 37 H 6.537403 5.502617 7.626081 6.756048 7.725649 38 H 6.922973 5.327178 7.787109 6.403089 7.564541 39 H 8.795959 7.039757 9.685865 8.116180 9.387707 40 H 11.140772 10.253877 12.380376 11.585397 12.589259 41 H 11.208759 9.502723 12.145383 10.583311 11.865246 42 H 9.154044 8.592037 10.284716 9.786200 10.577749 43 H 2.914461 4.322623 4.250901 5.322126 5.296510 44 H 9.592876 8.246439 10.320240 9.076159 10.086538 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382926 3.255848 0.000000 34 H 10.009845 2.600637 1.779359 0.000000 35 H 8.253059 3.058782 4.262314 4.741962 0.000000 36 H 9.983787 2.497216 4.715090 4.522286 1.776201 37 H 9.031903 2.474115 4.856189 4.871233 1.774238 38 H 8.735373 4.031689 2.595585 3.460929 3.485532 39 H 10.537994 4.316354 4.524811 4.583187 3.536930 40 H 13.947819 4.492465 6.144168 4.647941 6.436516 41 H 13.011058 5.802912 6.595920 6.117683 5.550420 42 H 11.855673 4.892665 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653866 5.377225 5.923070 44 H 11.074523 6.955244 4.764882 5.186566 7.110755 45 H 4.579416 6.841227 5.856609 7.034453 6.728140 46 H 4.595268 5.568566 4.592405 6.086663 3.763700 47 H 2.674670 8.952494 7.678832 9.101150 8.210641 48 H 2.674656 8.044178 6.784527 8.412413 6.042091 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162297 4.703720 2.407470 0.000000 40 H 4.931357 6.133360 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499010 4.299208 42 H 6.394140 7.165905 4.506795 5.344427 4.653011 43 H 6.815867 5.598939 6.650997 8.332530 9.348821 44 H 7.244219 8.325857 3.662487 4.640542 7.107503 45 H 8.026964 6.782045 7.417676 9.289812 11.168915 46 H 5.484474 4.851483 4.468822 6.039694 9.508456 47 H 9.750033 8.557648 8.798338 10.735792 13.276502 48 H 7.809856 7.144087 6.524216 8.104410 11.935769 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473564 7.597253 0.000000 44 H 5.767380 4.166331 9.282261 0.000000 45 H 11.639415 9.143757 2.246335 10.010927 0.000000 46 H 8.494641 8.087901 4.795981 7.560262 4.296988 47 H 13.190845 11.066354 4.697613 11.212162 2.451832 48 H 10.536132 10.232561 6.345081 9.104605 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967770026 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 842. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 842. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3033 1938. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 3 cycles NFock= 3 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 0.000000511 -0.000002907 -0.000001924 2 9 0.000000335 -0.000002224 -0.000000745 3 9 -0.000000110 0.000001160 -0.000000190 4 8 -0.000000173 0.000001369 0.000000554 5 7 -0.000000115 -0.000000998 0.000002746 6 7 0.000000103 -0.000000173 -0.000001342 7 7 -0.000000099 0.000000325 0.000003292 8 7 -0.000000174 -0.000001252 0.000004923 9 7 -0.000000248 0.000002483 -0.000000053 10 6 -0.000000009 0.000000039 0.000000024 11 6 0.000000137 -0.000000386 -0.000001551 12 6 0.000000097 -0.000001403 0.000001236 13 6 0.000000013 0.000000328 0.000000110 14 6 0.000000035 0.000001020 -0.000002625 15 6 0.000000144 -0.000000977 -0.000001487 16 6 0.000000088 -0.000000826 -0.000000333 17 6 -0.000000268 0.000001760 0.000000238 18 6 0.000000266 -0.000001049 -0.000001325 19 6 0.000000102 -0.000000564 -0.000000463 20 6 -0.000000259 0.000002080 0.000000249 21 6 -0.000000112 -0.000001650 0.000003608 22 6 0.000000333 -0.000002557 -0.000001691 23 6 -0.000000117 0.000000892 -0.000000115 24 6 0.000000077 -0.000000309 -0.000001094 25 6 -0.000000282 0.000000115 0.000004797 26 6 0.000000223 -0.000001138 -0.000001126 27 6 -0.000000073 0.000001244 -0.000000715 28 6 0.000000152 -0.000000407 -0.000000902 29 6 -0.000000206 0.000001957 -0.000000464 30 6 -0.000000120 0.000001139 -0.000000541 31 6 -0.000000285 0.000001837 -0.000000201 32 1 0.000000242 -0.000001272 -0.000001987 33 1 0.000000091 -0.000001381 0.000001328 34 1 0.000000231 -0.000002370 0.000000821 35 1 -0.000000100 0.000001911 -0.000002255 36 1 -0.000000014 0.000001431 -0.000002689 37 1 0.000000135 0.000000684 -0.000003793 38 1 -0.000000270 0.000001402 0.000001683 39 1 -0.000000362 0.000002668 0.000000600 40 1 0.000000221 -0.000001477 -0.000000761 41 1 -0.000000402 0.000003199 0.000000504 42 1 0.000000206 -0.000002909 0.000003102 43 1 0.000000485 -0.000003469 -0.000001841 44 1 -0.000000435 0.000001010 0.000005615 45 1 0.000000397 -0.000002303 -0.000001491 46 1 -0.000000189 0.000001858 -0.000000622 47 1 0.000000173 -0.000001060 -0.000000980 48 1 -0.000000374 0.000003151 -0.000000121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000155 RMS 0.000000029 Search for a local minimum. Step number 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= 2.96D-11 DEPred=-1.77D-12 R=-1.67D+01 Trust test=-1.67D+01 RLast= 8.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.09697414D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23649 0.76351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000021 0.000004 NO Predicted change in Energy=-7.844977D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701380 2.561188 2 9 0 -3.564267 -1.136307 1.728140 3 9 0 -6.998726 -1.092922 -1.443938 4 8 0 -0.864812 0.296763 -1.249731 5 7 0 -2.135894 2.031925 0.742691 6 7 0 1.551023 -1.019909 0.226952 7 7 0 -1.833863 2.740146 -0.365687 8 7 0 -3.515692 3.729788 0.759775 9 7 0 8.659677 0.910916 -1.678109 10 6 0 -1.554962 -0.206875 -0.135089 11 6 0 -0.884064 -1.560071 0.255039 12 6 0 -1.434258 0.798755 1.032659 13 6 0 -3.029956 -0.450569 -0.476178 14 6 0 -0.801538 -2.504380 -0.945390 15 6 0 0.479744 -1.381700 0.865171 16 6 0 -3.962326 -0.899075 0.459794 17 6 0 -3.507832 -0.232043 -1.769785 18 6 0 2.650982 -0.965550 1.052776 19 6 0 -5.296979 -1.122474 0.166608 20 6 0 -4.838923 -0.442345 -2.115220 21 6 0 -3.140144 2.632421 1.397444 22 6 0 2.402169 -1.304278 2.359819 23 6 0 -5.712414 -0.884551 -1.134644 24 6 0 3.947838 -0.566669 0.488029 25 6 0 -2.691182 3.746062 -0.312307 26 6 0 5.110759 -0.517861 1.271257 27 6 0 4.033824 -0.223845 -0.869060 28 6 0 6.322873 -0.138905 0.720192 29 6 0 5.241080 0.156628 -1.431946 30 6 0 6.395034 0.201299 -0.638399 31 6 0 7.643432 0.592506 -1.211583 32 1 0 -1.525319 -2.012132 1.017935 33 1 0 -0.377111 1.029835 1.187024 34 1 0 -1.850470 0.392191 1.954319 35 1 0 -0.146615 -2.086705 -1.711490 36 1 0 -1.792527 -2.664952 -1.377584 37 1 0 -0.401289 -3.472327 -0.633013 38 1 0 -1.066620 1.250621 -1.305544 39 1 0 -2.801701 0.105752 -2.519909 40 1 0 -5.984012 -1.469549 0.929083 41 1 0 -5.197462 -0.269585 -3.123646 42 1 0 -3.552822 2.246288 2.319184 43 1 0 3.084785 -1.344052 3.196594 44 1 0 -2.712586 4.514158 -1.073320 45 1 0 5.075945 -0.778952 2.323691 46 1 0 3.135676 -0.260255 -1.475048 47 1 0 7.215943 -0.105029 1.334896 48 1 0 5.296547 0.420009 -2.482865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596230 4.267137 6.292364 0.000000 5 N 5.057323 3.612347 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711797 3.122576 4.813838 7 N 5.913827 4.733423 6.521568 2.773213 1.349556 8 N 7.137519 4.961751 6.344006 4.780265 2.187893 9 N 9.346055 12.853734 15.787837 9.553879 11.120310 10 C 3.849573 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655245 2.960591 6.377717 2.405321 1.448130 13 C 5.008288 2.369545 4.135253 2.417589 2.906503 14 C 3.917924 4.080693 6.375414 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222213 1.350345 3.589080 3.734581 3.465060 17 C 6.249062 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656429 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939213 3.806908 6.069620 4.199996 1.340827 22 C 1.710502 6.002132 10.143474 5.124973 5.859980 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128194 5.189116 6.620373 25 C 7.055329 5.363136 6.576572 4.013982 2.087973 26 C 4.698442 8.709035 12.423469 6.536546 7.700309 27 C 4.972833 8.081400 11.081649 4.940909 6.763997 28 C 6.072930 9.988309 13.529916 7.465469 8.732912 29 C 6.289789 9.444150 12.303429 6.110218 7.916156 30 C 6.761423 10.323632 13.480234 7.286166 8.833761 31 C 8.185746 11.715088 14.740674 8.513469 10.076028 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258783 3.891393 7.434638 2.590950 2.072422 34 H 3.393678 2.307501 6.344939 3.353590 2.058698 35 H 4.382843 4.941119 6.928969 2.531788 5.190698 36 H 4.786445 3.888617 5.438767 3.106245 5.164699 37 H 3.829633 4.586553 7.060124 3.847237 5.932807 38 H 5.193103 4.597706 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324086 3.846816 40 H 6.933464 2.569963 2.608202 5.837234 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442307 42 H 5.844857 3.433863 6.098005 4.874750 2.130485 43 H 2.445343 6.812445 11.102918 6.169392 6.683887 44 H 7.989770 6.364063 7.067369 4.607798 3.129209 45 H 4.428953 8.668082 12.652718 7.015633 7.900076 46 H 4.904741 7.477775 10.168599 4.045361 6.161323 47 H 6.771439 10.836563 14.517391 8.493547 9.611146 48 H 7.113939 9.933213 12.431495 6.284756 8.260972 6 7 8 9 10 6 N 0.000000 7 N 5.093789 0.000000 8 N 6.965280 2.252688 0.000000 9 N 7.608569 10.732331 12.732986 0.000000 10 C 3.230982 2.969157 4.488046 10.390825 0.000000 11 C 2.494435 4.447391 5.929826 10.046185 1.559950 12 C 3.587284 2.425707 3.605244 10.452195 1.545800 13 C 4.669465 3.409326 4.386217 11.829869 1.533406 14 C 3.018706 5.376505 7.009926 10.085422 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519586 4.296010 4.660026 12.929102 2.574573 17 C 5.495425 3.688844 4.700515 12.221417 2.546873 18 C 1.376535 5.988159 7.756282 6.861725 4.435829 19 C 6.849036 5.215011 5.202814 14.224131 3.864198 20 C 6.830136 4.713756 5.236719 13.573304 3.841973 21 C 6.059423 2.196954 1.323584 12.314966 3.594866 22 C 2.313965 6.459854 7.932404 7.769708 4.804971 23 C 7.391196 5.364036 5.450370 14.494001 4.329291 24 C 2.453225 6.715052 8.616129 5.392294 5.549644 25 C 6.403248 1.322767 1.352569 11.779027 4.116809 26 C 3.743574 7.843594 9.629111 4.830630 6.819557 27 C 2.828297 6.593056 8.676377 4.831227 5.636802 28 C 4.877501 8.717822 10.571931 3.509220 7.924419 29 C 4.213396 7.606990 9.708356 3.509466 6.928215 30 C 5.069973 8.615965 10.612616 2.590977 7.976363 31 C 6.464265 9.754334 11.758183 1.162663 9.295608 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973364 2.730970 4.162088 9.480858 2.159808 34 H 4.067920 3.300848 3.916562 11.132241 2.193589 35 H 2.788833 5.287389 7.161663 9.302561 2.828824 36 H 4.057096 5.499157 6.959188 11.051051 2.764484 37 H 3.250448 6.381109 7.969305 10.119592 3.498866 38 H 3.788918 1.921114 4.050897 9.739356 1.932030 39 H 5.268639 3.537996 4.939610 11.520421 2.709143 40 H 7.581023 6.051586 5.757983 15.063257 4.726869 41 H 7.571759 5.289482 5.822739 13.982255 4.712028 42 H 6.410515 3.226026 2.152651 12.919238 4.004111 43 H 3.358015 7.318717 8.674574 7.741255 5.824134 44 H 7.105981 2.102384 2.149524 11.944768 4.950609 45 H 4.108461 8.207451 9.828062 5.631447 7.095196 46 H 2.446427 5.910111 8.071901 5.650440 4.878568 47 H 5.844302 9.637738 11.410722 3.492092 8.893818 48 H 4.842048 7.791548 9.956149 3.492745 7.269678 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449985 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571900 6.187057 4.756931 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579244 7.045054 5.325974 3.582484 25 C 5.634058 3.474969 4.213470 6.560456 6.142896 26 C 6.169019 6.680393 8.326421 6.619293 4.728364 27 C 5.218689 5.878960 7.078330 5.346719 4.120640 28 C 7.360436 7.819842 9.434185 7.689401 5.975594 29 C 6.581061 7.144700 8.348186 6.620494 5.505772 30 C 7.542275 8.027902 9.448898 7.694518 6.305337 31 C 8.916432 9.353268 10.749420 8.998839 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798788 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761999 3.869224 2.130359 3.645895 4.943598 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615873 43 H 4.944812 5.449403 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821925 8.582116 6.943256 4.859594 46 H 4.565198 5.319248 6.248918 4.562707 3.713252 47 H 8.300201 8.702537 10.410467 8.673903 6.872184 48 H 7.043918 7.603032 8.609027 6.935599 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286221 6.826517 4.501792 4.967781 22 C 6.654403 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797225 1.469654 9.267086 9.165126 25 C 4.877422 4.314682 7.252686 5.542760 5.040440 26 C 9.117273 9.143835 2.509713 10.483645 10.510475 27 C 8.133893 7.595258 2.481095 9.431014 8.962494 28 C 10.316540 10.141569 3.778457 11.674538 11.520301 29 C 9.454939 8.764055 3.760550 10.735090 10.120874 30 C 10.473384 9.976701 4.270777 11.794218 11.348879 31 C 11.819981 11.195631 5.699072 13.126112 12.557733 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628902 5.466149 5.742812 34 H 2.891524 4.123769 4.787411 4.167559 5.117465 35 H 4.548032 3.839394 4.089585 5.566259 4.988453 36 H 3.346985 3.002521 5.342228 4.128553 3.842475 37 H 4.527344 4.630583 4.294435 5.488988 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781613 7.099780 4.361677 5.342915 43 H 7.572969 8.328510 2.219776 8.915373 9.581941 44 H 5.763278 4.862500 7.957094 6.323617 5.493067 45 H 9.229241 9.525590 2.744173 10.600404 10.868387 46 H 7.384669 6.650102 2.668757 8.634126 8.002325 47 H 11.240552 11.164878 4.653918 12.608461 12.543399 48 H 9.804385 8.857242 4.628126 11.028225 10.178731 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829476 2.537077 9.800744 0.000000 25 C 2.089262 7.654307 5.589871 7.957184 0.000000 26 C 8.832757 3.023223 11.093416 1.402930 9.031002 27 C 8.047429 3.775618 9.772217 1.402359 7.829167 28 C 9.883704 4.406631 12.200186 2.424391 9.869763 29 C 9.185854 4.956929 11.006883 2.425270 8.778292 30 C 10.048613 5.215270 12.166167 2.801318 9.758637 31 C 11.280683 6.619936 13.437494 4.229632 10.842411 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814175 6.125396 4.662897 3.870505 34 H 2.644239 4.596452 5.107483 6.057210 4.134350 35 H 6.395064 4.866626 5.723289 4.890086 6.515651 36 H 6.130173 5.780579 4.312117 6.390235 6.560755 37 H 6.992283 4.638626 5.929272 5.349251 7.579683 38 H 3.676278 5.656402 5.115816 5.627098 3.138941 39 H 4.673784 7.271876 3.372226 7.419981 4.258824 40 H 5.013293 8.508957 2.162165 9.982554 6.291771 41 H 5.752778 9.428328 2.144642 9.837122 5.505496 42 H 1.081205 6.933259 5.137599 8.217406 3.149046 43 H 7.602566 1.080620 9.816388 2.947119 8.460700 44 H 3.135031 8.473568 6.176471 8.521377 1.081467 45 H 8.944245 2.725133 11.329603 2.165027 9.367630 46 H 7.483629 4.041562 8.876616 2.146432 7.166228 47 H 10.711959 5.065677 13.185169 3.407463 10.756175 48 H 9.546168 5.899338 11.167667 3.408630 8.920637 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702558 5.025490 6.817160 6.259837 7.062619 34 H 7.053614 6.555600 8.283035 7.862084 8.645632 35 H 6.244840 4.653602 7.180619 5.842769 7.012821 36 H 7.699462 6.337505 8.754502 7.578648 8.706202 37 H 6.537413 5.502597 7.626088 6.756029 7.725643 38 H 6.922964 5.327203 7.787104 6.403114 7.564551 39 H 8.795956 7.039768 9.685864 8.116192 9.387712 40 H 11.140769 10.253884 12.380375 11.585405 12.589262 41 H 11.208756 9.502731 12.145381 10.583320 11.865249 42 H 9.154032 8.592069 10.284710 9.786233 10.577765 43 H 2.914461 4.322624 4.250901 5.322126 5.296511 44 H 9.592860 8.246481 10.320232 9.076204 10.086557 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382940 3.255847 0.000000 34 H 10.009857 2.600636 1.779359 0.000000 35 H 8.253055 3.058782 4.262316 4.741962 0.000000 36 H 9.983783 2.497216 4.715090 4.522285 1.776201 37 H 9.031896 2.474114 4.856190 4.871233 1.774238 38 H 8.735385 4.031689 2.595585 3.460929 3.485534 39 H 10.538000 4.316355 4.524811 4.583187 3.536932 40 H 13.947823 4.492464 6.144168 4.647941 6.436514 41 H 13.011063 5.802913 6.595919 6.117683 5.550420 42 H 11.855691 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653863 5.377223 5.923071 44 H 11.074547 6.955244 4.764882 5.186565 7.110757 45 H 4.579416 6.841229 5.856581 7.034432 6.728153 46 H 4.595268 5.568565 4.592454 6.086698 3.763676 47 H 2.674670 8.952495 7.678818 9.101140 8.210650 48 H 2.674656 8.044176 6.784568 8.412445 6.042073 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703722 2.407470 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344426 4.653011 43 H 6.815868 5.598942 6.650995 8.332529 9.348820 44 H 7.244219 8.325857 3.662487 4.640540 7.107503 45 H 8.026976 6.782068 7.417655 9.289804 11.168908 46 H 5.484456 4.851448 4.468866 6.039713 9.508467 47 H 9.750041 8.557662 8.798326 10.735787 13.276498 48 H 7.809841 7.144058 6.524254 8.104427 11.935780 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473563 7.597251 0.000000 44 H 5.767378 4.166331 9.282257 0.000000 45 H 11.639408 9.143725 2.246334 10.010889 0.000000 46 H 8.494654 8.087951 4.795982 7.560329 4.296988 47 H 13.190841 11.066336 4.697612 11.212139 2.451832 48 H 10.536145 10.232609 6.345081 9.104673 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479479 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760314 0.0623264 0.0596358 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965102811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 17. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3374 437. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 17. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2423 761. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000440 -0.000002904 -0.000001915 2 9 0.000000296 -0.000002224 -0.000000717 3 9 -0.000000162 0.000001156 -0.000000198 4 8 -0.000000213 0.000001377 0.000000574 5 7 -0.000000011 -0.000000900 0.000002574 6 7 0.000000104 -0.000000177 -0.000001232 7 7 -0.000000337 0.000000181 0.000003679 8 7 -0.000000273 -0.000000981 0.000004864 9 7 -0.000000291 0.000002474 -0.000000027 10 6 -0.000000043 0.000000039 0.000000109 11 6 0.000000119 -0.000000359 -0.000001557 12 6 0.000000039 -0.000001206 0.000001229 13 6 -0.000000079 0.000000301 -0.000000036 14 6 0.000000034 0.000001002 -0.000002644 15 6 0.000000240 -0.000000970 -0.000001563 16 6 0.000000179 -0.000000789 -0.000000421 17 6 -0.000000179 0.000001754 0.000000396 18 6 0.000000185 -0.000001045 -0.000001392 19 6 0.000000097 -0.000000567 -0.000000427 20 6 -0.000000245 0.000002075 0.000000241 21 6 0.000000168 -0.000002040 0.000003556 22 6 0.000000422 -0.000002547 -0.000001719 23 6 -0.000000090 0.000000897 -0.000000129 24 6 0.000000098 -0.000000321 -0.000001056 25 6 -0.000000159 0.000000098 0.000004627 26 6 0.000000189 -0.000001145 -0.000001194 27 6 -0.000000122 0.000001242 -0.000000675 28 6 0.000000098 -0.000000441 -0.000000896 29 6 -0.000000223 0.000001979 -0.000000429 30 6 -0.000000095 0.000001136 -0.000000519 31 6 -0.000000194 0.000001869 -0.000000261 32 1 0.000000274 -0.000001288 -0.000001981 33 1 0.000000068 -0.000001414 0.000001335 34 1 0.000000251 -0.000002371 0.000000792 35 1 -0.000000098 0.000001919 -0.000002249 36 1 -0.000000007 0.000001431 -0.000002687 37 1 0.000000144 0.000000669 -0.000003799 38 1 -0.000000243 0.000001372 0.000001660 39 1 -0.000000365 0.000002657 0.000000608 40 1 0.000000212 -0.000001477 -0.000000755 41 1 -0.000000415 0.000003193 0.000000499 42 1 0.000000136 -0.000002887 0.000003172 43 1 0.000000518 -0.000003462 -0.000001839 44 1 -0.000000470 0.000001058 0.000005611 45 1 0.000000372 -0.000002361 -0.000001476 46 1 -0.000000187 0.000001894 -0.000000607 47 1 0.000000192 -0.000001090 -0.000000998 48 1 -0.000000372 0.000003192 -0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001525 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 0.000000039 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= 4.55D-12 DEPred=-7.84D-12 R=-5.80D-01 Trust test=-5.80D-01 RLast= 6.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-3.57451445D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.30439 0.69561 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 -0.00000 2.60128 R12 2.49967 -0.00000 0.00000 -0.00000 0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 -0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 0.00000 -0.00000 2.61852 R37 2.04869 0.00000 -0.00000 0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 -0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 0.00000 -0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 -0.00000 0.00000 1.79146 A9 1.87363 -0.00000 -0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93173 0.00000 -0.00000 0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 -0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 -0.00000 0.00000 -0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 0.00000 1.89320 A23 1.87753 0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 -0.00000 0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 0.00000 2.14681 A28 2.10648 0.00000 -0.00000 0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 -0.00000 0.00000 2.02989 A30 1.92531 0.00000 -0.00000 0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 -0.00000 0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 -0.00000 0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 -0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 -0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 -0.00000 0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 0.00000 2.09512 A54 1.92683 -0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 0.00000 0.00000 -0.00000 0.00000 2.14388 A56 2.21244 -0.00000 -0.00000 0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 0.00000 -0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 0.00000 2.10622 A59 2.25464 0.00000 -0.00000 0.00000 -0.00000 2.25464 A60 2.06896 0.00000 -0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 -0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 -0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 0.00000 0.00000 2.00196 A67 2.12297 0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 -0.00000 0.00000 -0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 -0.00000 0.00000 0.00000 2.10204 A71 2.07159 -0.00000 0.00000 -0.00000 0.00000 2.07159 A72 2.11039 0.00000 -0.00000 0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 -0.00000 -0.00000 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1.39076 0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 -0.00000 0.00000 -0.00000 0.00000 0.00011 D10 -0.98479 0.00000 -0.00000 0.00000 0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 0.00000 0.00000 1.10153 D12 -3.12226 0.00000 0.00000 0.00000 0.00000 -3.12226 D13 2.11189 0.00000 -0.00000 0.00000 0.00000 2.11189 D14 -2.08498 -0.00000 -0.00000 0.00000 0.00000 -2.08498 D15 -0.02558 0.00000 0.00000 0.00000 0.00000 -0.02558 D16 -0.00528 -0.00000 -0.00000 0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 0.00000 -0.00000 0.00000 0.00000 -3.10569 D19 0.04329 0.00000 -0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 -0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 -0.00000 0.00000 -0.00000 0.00506 D23 -3.13756 -0.00000 0.00000 0.00000 0.00000 -3.13756 D24 0.00515 0.00000 -0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 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0.00000 1.13340 D44 -0.96763 -0.00000 -0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 -0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 0.00000 0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 0.00000 0.00000 1.13880 D48 -3.09562 -0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04995 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 -0.00000 0.00000 0.00000 0.00000 -0.98606 D53 2.15951 -0.00000 0.00000 0.00000 0.00000 2.15951 D54 1.12690 0.00000 -0.00000 0.00000 0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 0.00000 -0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 -0.00000 -0.00000 0.00000 0.00000 -1.06921 D58 3.11140 -0.00000 -0.00000 0.00000 0.00000 3.11140 D59 1.02267 -0.00000 -0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 -0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 -0.00000 0.00000 0.00000 1.06340 D62 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0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13857 0.00000 0.00000 -0.00000 0.00000 3.13857 D87 -3.14016 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D89 -3.11896 0.00000 0.00002 -0.00000 0.00002 -3.11894 D90 0.02288 0.00000 0.00002 -0.00000 0.00002 0.02290 D91 0.02148 0.00000 0.00002 -0.00000 0.00002 0.02150 D92 -3.11987 0.00000 0.00002 -0.00000 0.00002 -3.11985 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 -0.00000 0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 -0.00000 0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 -0.00000 0.00000 -0.00000 0.00000 -3.14113 D102 0.00199 0.00000 0.00000 -0.00000 0.00000 0.00199 D103 0.00022 -0.00000 0.00000 -0.00000 0.00000 0.00022 D104 -3.13985 0.00000 0.00000 -0.00000 0.00000 -3.13984 D105 3.14140 -0.00000 -0.00000 -0.00000 -0.00000 3.14140 D106 0.00079 0.00000 -0.00000 0.00000 -0.00000 0.00079 D107 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 -0.00000 0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 -0.00000 0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 -0.00000 0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.392839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701387 2.561190 2 9 0 -3.564266 -1.136298 1.728145 3 9 0 -6.998728 -1.092921 -1.443931 4 8 0 -0.864812 0.296755 -1.249735 5 7 0 -2.135888 2.031926 0.742682 6 7 0 1.551021 -1.019911 0.226955 7 7 0 -1.833858 2.740142 -0.365698 8 7 0 -3.515684 3.729791 0.759762 9 7 0 8.659670 0.910934 -1.678105 10 6 0 -1.554961 -0.206878 -0.135091 11 6 0 -0.884065 -1.560074 0.255042 12 6 0 -1.434254 0.798756 1.032654 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801541 -2.504387 -0.945384 15 6 0 0.479743 -1.381703 0.865174 16 6 0 -3.962326 -0.899070 0.459798 17 6 0 -3.507832 -0.232050 -1.769785 18 6 0 2.650981 -0.965554 1.052778 19 6 0 -5.296979 -1.122469 0.166614 20 6 0 -4.838924 -0.442350 -2.115218 21 6 0 -3.140136 2.632426 1.397435 22 6 0 2.402169 -1.304285 2.359820 23 6 0 -5.712415 -0.884551 -1.134640 24 6 0 3.947836 -0.566669 0.488031 25 6 0 -2.691175 3.746060 -0.312321 26 6 0 5.110762 -0.517886 1.271252 27 6 0 4.033816 -0.223818 -0.869051 28 6 0 6.322875 -0.138924 0.720188 29 6 0 5.241070 0.156661 -1.431936 30 6 0 6.395029 0.201309 -0.638396 31 6 0 7.643426 0.592520 -1.211580 32 1 0 -1.525321 -2.012132 1.017939 33 1 0 -0.377106 1.029835 1.187016 34 1 0 -1.850465 0.392195 1.954316 35 1 0 -0.146617 -2.086715 -1.711486 36 1 0 -1.792530 -2.664958 -1.377579 37 1 0 -0.401293 -3.472333 -0.633005 38 1 0 -1.066618 1.250613 -1.305551 39 1 0 -2.801701 0.105741 -2.519911 40 1 0 -5.984013 -1.469539 0.929090 41 1 0 -5.197463 -0.269594 -3.123645 42 1 0 -3.552813 2.246297 2.319176 43 1 0 3.084785 -1.344059 3.196595 44 1 0 -2.712578 4.514154 -1.073337 45 1 0 5.075954 -0.779001 2.323681 46 1 0 3.135663 -0.260210 -1.475034 47 1 0 7.215949 -0.105068 1.334887 48 1 0 5.296532 0.420064 -2.482851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596235 4.267137 6.292363 0.000000 5 N 5.057330 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711796 3.122575 4.813832 7 N 5.913834 4.733422 6.521567 2.773213 1.349556 8 N 7.137526 4.961748 6.344006 4.780265 2.187893 9 N 9.346055 12.853728 15.787834 9.553872 11.120293 10 C 3.849576 2.893574 5.668573 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390091 3.835012 12 C 3.655251 2.960590 6.377718 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968283 4.388142 5.656426 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647154 21 C 5.939219 3.806906 6.069621 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124976 5.859983 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635054 11.128193 5.189115 6.620366 25 C 7.055336 5.363134 6.576571 4.013982 2.087973 26 C 4.698443 8.709036 12.423471 6.536551 7.700316 27 C 4.972833 8.081392 11.081645 4.940898 6.763971 28 C 6.072931 9.988308 13.529916 7.465471 8.732913 29 C 6.289789 9.444141 12.303424 6.110206 7.916129 30 C 6.761423 10.323627 13.480232 7.286161 8.833747 31 C 8.185746 11.715083 14.740671 8.513463 10.076012 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258791 3.891393 7.434638 2.590950 2.072422 34 H 3.393682 2.307501 6.344940 3.353590 2.058698 35 H 4.382840 4.941121 6.928971 2.531787 5.190698 36 H 4.786443 3.888621 5.438768 3.106244 5.164700 37 H 3.829628 4.586555 7.060124 3.847237 5.932807 38 H 5.193109 4.597706 6.379752 0.976568 2.439067 39 H 6.457736 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837233 5.206061 41 H 8.351478 5.192145 2.596894 4.754383 5.442308 42 H 5.844862 3.433861 6.098006 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169395 6.683890 44 H 7.989777 6.364061 7.067369 4.607798 3.129209 45 H 4.428954 8.668087 12.652722 7.015643 7.900097 46 H 4.904740 7.477763 10.168592 4.045339 6.161283 47 H 6.771440 10.836565 14.517394 8.493552 9.611155 48 H 7.113938 9.933201 12.431488 6.284738 8.260934 6 7 8 9 10 6 N 0.000000 7 N 5.093785 0.000000 8 N 6.965275 2.252688 0.000000 9 N 7.608568 10.732313 12.732965 0.000000 10 C 3.230979 2.969157 4.488046 10.390818 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587279 2.425707 3.605244 10.452182 1.545800 13 C 4.669464 3.409326 4.386217 11.829864 1.533406 14 C 3.018708 5.376504 7.009927 10.085426 2.550052 15 C 1.298405 4.884404 6.488599 8.867676 2.553578 16 C 5.519585 4.296009 4.660024 12.929096 2.574573 17 C 5.495425 3.688845 4.700517 12.221413 2.546873 18 C 1.376535 5.988158 7.756280 6.861725 4.435828 19 C 6.849034 5.215011 5.202813 14.224127 3.864198 20 C 6.830135 4.713756 5.236720 13.573300 3.841973 21 C 6.059418 2.196954 1.323584 12.314947 3.594866 22 C 2.313965 6.459858 7.932407 7.769708 4.804972 23 C 7.391195 5.364036 5.450371 14.493997 4.329291 24 C 2.453225 6.715046 8.616121 5.392294 5.549641 25 C 6.403244 1.322767 1.352569 11.779006 4.116809 26 C 3.743573 7.843602 9.629120 4.830630 6.819560 27 C 2.828297 6.593028 8.676347 4.831227 5.636791 28 C 4.877500 8.717825 10.571933 3.509220 7.924420 29 C 4.213396 7.606960 9.708323 3.509466 6.928204 30 C 5.069973 8.615952 10.612599 2.590977 7.976358 31 C 6.464265 9.754318 11.758163 1.162663 9.295602 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973357 2.730970 4.162088 9.480843 2.159808 34 H 4.067915 3.300848 3.916562 11.132229 2.193589 35 H 2.788835 5.287389 7.161663 9.302564 2.828824 36 H 4.057098 5.499157 6.959189 11.051055 2.764484 37 H 3.250451 6.381108 7.969305 10.119600 3.498866 38 H 3.788916 1.921114 4.050897 9.739346 1.932030 39 H 5.268639 3.537997 4.939612 11.520417 2.709143 40 H 7.581022 6.051585 5.757982 15.063252 4.726869 41 H 7.571759 5.289482 5.822741 13.982252 4.712028 42 H 6.410510 3.226026 2.152651 12.919218 4.004111 43 H 3.358015 7.318721 8.674578 7.741255 5.824136 44 H 7.105977 2.102384 2.149524 11.944747 4.950609 45 H 4.108460 8.207474 9.828086 5.631447 7.095204 46 H 2.446427 5.910066 8.071855 5.650440 4.878550 47 H 5.844301 9.637749 11.410734 3.492092 8.893822 48 H 4.842048 7.791505 9.956102 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832722 5.824578 20 C 4.744296 4.800127 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571902 6.187058 4.756929 2.436326 23 C 5.069567 5.082651 2.795979 5.174589 6.526042 24 C 4.938462 5.579238 7.045052 5.325975 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680397 8.326423 6.619289 4.728364 27 C 5.218689 5.878939 7.078321 5.346728 4.120640 28 C 7.360436 7.819843 9.434186 7.689399 5.975594 29 C 6.581060 7.144679 8.348178 6.620503 5.505771 30 C 7.542275 8.027891 9.448894 7.694521 6.305336 31 C 8.916431 9.353256 10.749416 8.998842 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645893 4.943598 40 H 5.145096 5.084898 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615872 43 H 4.944812 5.449405 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821941 8.582123 6.943247 4.859594 46 H 4.565197 5.319216 6.248905 4.562722 3.713251 47 H 8.300201 8.702543 10.410470 8.673898 6.872184 48 H 7.043918 7.603003 8.609015 6.935612 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286223 6.826513 4.501792 4.967782 22 C 6.654403 7.289131 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797224 1.469654 9.267084 9.165125 25 C 4.877421 4.314683 7.252684 5.542759 5.040441 26 C 9.117274 9.143838 2.509713 10.483646 10.510477 27 C 8.133885 7.595251 2.481095 9.431008 8.962488 28 C 10.316540 10.141570 3.778457 11.674538 11.520302 29 C 9.454932 8.764047 3.760550 10.735084 10.120868 30 C 10.473379 9.976698 4.270777 11.794215 11.348877 31 C 11.819976 11.195627 5.699072 13.126108 12.557730 32 H 2.736680 3.856222 4.305582 3.967576 4.822950 33 H 4.135617 4.487368 3.628899 5.466149 5.742812 34 H 2.891524 4.123770 4.787407 4.167559 5.117466 35 H 4.548034 3.839395 4.089586 5.566262 4.988455 36 H 3.346988 3.002521 5.342228 4.128556 3.842475 37 H 4.527345 4.630582 4.294436 5.488989 5.574076 38 H 4.015311 2.893671 4.928859 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676728 4.781614 7.099776 4.361677 5.342917 43 H 7.572969 8.328511 2.219775 8.915372 9.581941 44 H 5.763277 4.862501 7.957093 6.323616 5.493067 45 H 9.229246 9.525597 2.744174 10.600408 10.868392 46 H 7.384658 6.650090 2.668757 8.634116 8.002315 47 H 11.240554 11.164882 4.653918 12.608463 12.543402 48 H 9.804374 8.857231 4.628126 11.028216 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829469 2.537077 9.800743 0.000000 25 C 2.089262 7.654311 5.589871 7.957177 0.000000 26 C 8.832763 3.023224 11.093418 1.402930 9.031011 27 C 8.047402 3.775618 9.772212 1.402359 7.829137 28 C 9.883705 4.406631 12.200187 2.424391 9.869766 29 C 9.185825 4.956929 11.006877 2.425270 8.778259 30 C 10.048598 5.215271 12.166164 2.801318 9.758622 31 C 11.280665 6.619936 13.437491 4.229632 10.842392 32 H 4.931892 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814178 6.125396 4.662889 3.870505 34 H 2.644239 4.596452 5.107483 6.057203 4.134350 35 H 6.395064 4.866625 5.723291 4.890088 6.515651 36 H 6.130173 5.780578 4.312119 6.390237 6.560754 37 H 6.992283 4.638624 5.929273 5.349255 7.579683 38 H 3.676278 5.656406 5.115815 5.627095 3.138941 39 H 4.673786 7.271878 3.372226 7.419980 4.258826 40 H 5.013292 8.508956 2.162165 9.982552 6.291769 41 H 5.752780 9.428329 2.144642 9.837122 5.505498 42 H 1.081205 6.933260 5.137600 8.217397 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460705 44 H 3.135031 8.473572 6.176470 8.521371 1.081467 45 H 8.944266 2.725134 11.329608 2.165027 9.367656 46 H 7.483587 4.041561 8.876607 2.146432 7.166181 47 H 10.711969 5.065678 13.185172 3.407463 10.756188 48 H 9.546126 5.899337 11.167659 3.408630 8.920589 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515956 8.388964 33 H 5.702564 5.025464 6.817161 6.259813 7.062606 34 H 7.053616 6.555580 8.283034 7.862064 8.645621 35 H 6.244837 4.653611 7.180617 5.842778 7.012824 36 H 7.699459 6.337513 8.754500 7.578655 8.706205 37 H 6.537408 5.502614 7.626086 6.756045 7.725650 38 H 6.922971 5.327185 7.787107 6.403095 7.564543 39 H 8.795959 7.039761 9.685866 8.116184 9.387709 40 H 11.140770 10.253879 12.380375 11.585399 12.589259 41 H 11.208759 9.502726 12.145383 10.583315 11.865247 42 H 9.154037 8.592043 10.284711 9.786205 10.577749 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592871 8.246450 10.320237 9.076170 10.086542 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382926 3.255848 0.000000 34 H 10.009845 2.600636 1.779359 0.000000 35 H 8.253059 3.058782 4.262314 4.741962 0.000000 36 H 9.983786 2.497216 4.715090 4.522286 1.776201 37 H 9.031904 2.474114 4.856190 4.871233 1.774238 38 H 8.735375 4.031689 2.595585 3.460929 3.485533 39 H 10.537997 4.316353 4.524811 4.583188 3.536931 40 H 13.947819 4.492464 6.144168 4.647941 6.436517 41 H 13.011060 5.802911 6.595920 6.117683 5.550421 42 H 11.855674 4.892664 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653866 5.377223 5.923070 44 H 11.074527 6.955243 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856600 7.034444 6.728144 46 H 4.595268 5.568566 4.592415 6.086670 3.763694 47 H 2.674670 8.952495 7.678825 9.101144 8.210645 48 H 2.674656 8.044177 6.784535 8.412419 6.042087 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931357 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165904 4.506795 5.344428 4.653011 43 H 6.815867 5.598939 6.650999 8.332531 9.348819 44 H 7.244218 8.325857 3.662487 4.640541 7.107501 45 H 8.026969 6.782054 7.417671 9.289811 11.168912 46 H 5.484469 4.851475 4.468834 6.039700 9.508459 47 H 9.750036 8.557654 8.798335 10.735791 13.276500 48 H 7.809852 7.144081 6.524225 8.104415 11.935771 41 42 43 44 45 41 H 0.000000 42 H 6.217627 0.000000 43 H 10.473564 7.597252 0.000000 44 H 5.767379 4.166331 9.282262 0.000000 45 H 11.639414 9.143745 2.246335 10.010916 0.000000 46 H 8.494645 8.087913 4.795981 7.560280 4.296988 47 H 13.190845 11.066345 4.697614 11.212154 2.451832 48 H 10.536137 10.232570 6.345081 9.104622 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967536905 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2787. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2530 2083. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000460 -0.000002893 -0.000001929 2 9 0.000000308 -0.000002233 -0.000000697 3 9 -0.000000117 0.000001162 -0.000000188 4 8 -0.000000184 0.000001349 0.000000569 5 7 0.000000037 -0.000001103 0.000002710 6 7 0.000000091 -0.000000183 -0.000001259 7 7 -0.000000259 0.000000278 0.000003510 8 7 -0.000000103 -0.000001095 0.000004739 9 7 -0.000000286 0.000002471 -0.000000029 10 6 -0.000000005 0.000000038 0.000000078 11 6 0.000000140 -0.000000368 -0.000001538 12 6 0.000000085 -0.000001281 0.000001208 13 6 -0.000000032 0.000000317 0.000000014 14 6 0.000000032 0.000000999 -0.000002635 15 6 0.000000212 -0.000000970 -0.000001544 16 6 0.000000103 -0.000000815 -0.000000385 17 6 -0.000000248 0.000001767 0.000000297 18 6 0.000000203 -0.000001045 -0.000001340 19 6 0.000000090 -0.000000561 -0.000000467 20 6 -0.000000267 0.000002066 0.000000271 21 6 -0.000000000 -0.000001785 0.000003506 22 6 0.000000404 -0.000002545 -0.000001724 23 6 -0.000000093 0.000000893 -0.000000132 24 6 0.000000090 -0.000000321 -0.000001068 25 6 -0.000000369 0.000000205 0.000004803 26 6 0.000000212 -0.000001125 -0.000001181 27 6 -0.000000108 0.000001237 -0.000000693 28 6 0.000000105 -0.000000416 -0.000000922 29 6 -0.000000197 0.000001957 -0.000000424 30 6 -0.000000086 0.000001129 -0.000000518 31 6 -0.000000235 0.000001860 -0.000000244 32 1 0.000000267 -0.000001280 -0.000001985 33 1 0.000000089 -0.000001401 0.000001333 34 1 0.000000231 -0.000002376 0.000000812 35 1 -0.000000092 0.000001925 -0.000002260 36 1 -0.000000018 0.000001430 -0.000002692 37 1 0.000000141 0.000000675 -0.000003801 38 1 -0.000000267 0.000001395 0.000001681 39 1 -0.000000351 0.000002672 0.000000612 40 1 0.000000221 -0.000001481 -0.000000757 41 1 -0.000000407 0.000003198 0.000000508 42 1 0.000000152 -0.000002924 0.000003181 43 1 0.000000515 -0.000003461 -0.000001847 44 1 -0.000000443 0.000001005 0.000005637 45 1 0.000000359 -0.000002318 -0.000001463 46 1 -0.000000186 0.000001855 -0.000000620 47 1 0.000000174 -0.000001049 -0.000000989 48 1 -0.000000367 0.000003146 -0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000019 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.46D-11 DEPred=-1.39D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-9.50493599D-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: 0.66039 0.33961 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 0.00000 -0.00000 -0.00000 2.60128 R12 2.49967 0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 -0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 -0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 -0.00000 0.00000 0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 0.00000 0.00000 1.93173 A12 1.91965 -0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 0.00000 -0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 -0.00000 -0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 0.00000 0.00000 1.87753 A24 1.89625 -0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 -0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 -0.00000 2.14681 A28 2.10648 -0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 -0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 -0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 0.00000 -0.00000 0.00000 -0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 -0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 0.00000 -0.00000 0.00000 0.00000 2.13396 A43 2.05655 -0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 0.00000 -0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 -0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 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0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? 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=-2.787248D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701382 2.561190 2 9 0 -3.564267 -1.136303 1.728142 3 9 0 -6.998726 -1.092923 -1.443936 4 8 0 -0.864812 0.296759 -1.249732 5 7 0 -2.135891 2.031926 0.742686 6 7 0 1.551022 -1.019910 0.226954 7 7 0 -1.833860 2.740144 -0.365693 8 7 0 -3.515688 3.729790 0.759767 9 7 0 8.659673 0.910925 -1.678108 10 6 0 -1.554962 -0.206877 -0.135089 11 6 0 -0.884064 -1.560072 0.255042 12 6 0 -1.434257 0.798756 1.032657 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801540 -2.504384 -0.945385 15 6 0 0.479743 -1.381701 0.865174 16 6 0 -3.962326 -0.899073 0.459795 17 6 0 -3.507831 -0.232047 -1.769785 18 6 0 2.650982 -0.965551 1.052777 19 6 0 -5.296979 -1.122473 0.166610 20 6 0 -4.838922 -0.442348 -2.115220 21 6 0 -3.140141 2.632424 1.397439 22 6 0 2.402169 -1.304280 2.359821 23 6 0 -5.712414 -0.884552 -1.134643 24 6 0 3.947837 -0.566669 0.488030 25 6 0 -2.691178 3.746061 -0.312315 26 6 0 5.110761 -0.517877 1.271253 27 6 0 4.033819 -0.223828 -0.869054 28 6 0 6.322875 -0.138918 0.720189 29 6 0 5.241074 0.156648 -1.431941 30 6 0 6.395031 0.201304 -0.638398 31 6 0 7.643429 0.592513 -1.211583 32 1 0 -1.525320 -2.012131 1.017938 33 1 0 -0.377110 1.029835 1.187022 34 1 0 -1.850469 0.392193 1.954318 35 1 0 -0.146616 -2.086710 -1.711487 36 1 0 -1.792529 -2.664956 -1.377580 37 1 0 -0.401290 -3.472330 -0.633007 38 1 0 -1.066618 1.250617 -1.305546 39 1 0 -2.801700 0.105747 -2.519909 40 1 0 -5.984013 -1.469545 0.929085 41 1 0 -5.197461 -0.269590 -3.123647 42 1 0 -3.552820 2.246293 2.319178 43 1 0 3.084786 -1.344053 3.196595 44 1 0 -2.712580 4.514156 -1.073329 45 1 0 5.075951 -0.778984 2.323684 46 1 0 3.135668 -0.260226 -1.475040 47 1 0 7.215948 -0.105055 1.334888 48 1 0 5.296537 0.420043 -2.482857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596232 4.267137 6.292364 0.000000 5 N 5.057326 3.612348 6.180061 2.931924 0.000000 6 N 2.560017 5.332288 8.711797 3.122574 4.813835 7 N 5.913830 4.733424 6.521568 2.773213 1.349556 8 N 7.137523 4.961751 6.344006 4.780265 2.187893 9 N 9.346055 12.853731 15.787834 9.553874 11.120301 10 C 3.849574 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363478 2.390091 3.835012 12 C 3.655248 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917922 4.080693 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832170 3.016269 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254166 9.968283 4.388141 5.656428 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939217 3.806908 6.069621 4.199996 1.340827 22 C 1.710502 6.002133 10.143474 5.124974 5.859981 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635056 11.128193 5.189115 6.620370 25 C 7.055332 5.363137 6.576573 4.013982 2.087973 26 C 4.698442 8.709037 12.423470 6.536549 7.700315 27 C 4.972833 8.081396 11.081645 4.940901 6.763982 28 C 6.072931 9.988310 13.529916 7.465470 8.732915 29 C 6.289789 9.444145 12.303425 6.110210 7.916141 30 C 6.761423 10.323630 13.480232 7.286162 8.833754 31 C 8.185746 11.715086 14.740671 8.513465 10.076020 32 H 2.767335 2.329972 6.071569 3.302965 4.099141 33 H 3.258786 3.891393 7.434638 2.590950 2.072422 34 H 3.393681 2.307501 6.344939 3.353590 2.058698 35 H 4.382842 4.941119 6.928969 2.531788 5.190698 36 H 4.786444 3.888617 5.438767 3.106245 5.164700 37 H 3.829631 4.586553 7.060124 3.847237 5.932807 38 H 5.193105 4.597707 6.379752 0.976568 2.439067 39 H 6.457735 4.491118 4.495504 2.324086 3.846816 40 H 6.933465 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844860 3.433863 6.098005 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169392 6.683889 44 H 7.989773 6.364063 7.067370 4.607798 3.129209 45 H 4.428953 8.668087 12.652721 7.015639 7.900091 46 H 4.904741 7.477768 10.168593 4.045347 6.161299 47 H 6.771440 10.836566 14.517393 8.493550 9.611154 48 H 7.113938 9.933206 12.431489 6.284745 8.260950 6 7 8 9 10 6 N 0.000000 7 N 5.093787 0.000000 8 N 6.965278 2.252688 0.000000 9 N 7.608568 10.732321 12.732975 0.000000 10 C 3.230980 2.969157 4.488046 10.390821 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587282 2.425707 3.605244 10.452189 1.545800 13 C 4.669464 3.409327 4.386217 11.829866 1.533406 14 C 3.018706 5.376505 7.009926 10.085423 2.550052 15 C 1.298405 4.884404 6.488600 8.867676 2.553578 16 C 5.519586 4.296010 4.660026 12.929099 2.574573 17 C 5.495425 3.688845 4.700515 12.221413 2.546873 18 C 1.376535 5.988158 7.756282 6.861725 4.435829 19 C 6.849035 5.215012 5.202815 14.224129 3.864198 20 C 6.830135 4.713757 5.236719 13.573300 3.841973 21 C 6.059421 2.196954 1.323584 12.314957 3.594866 22 C 2.313965 6.459855 7.932406 7.769708 4.804972 23 C 7.391195 5.364037 5.450371 14.493998 4.329291 24 C 2.453225 6.715049 8.616125 5.392294 5.549642 25 C 6.403246 1.322767 1.352569 11.779015 4.116809 26 C 3.743573 7.843600 9.629119 4.830630 6.819559 27 C 2.828297 6.593039 8.676359 4.831227 5.636796 28 C 4.877500 8.717825 10.571935 3.509220 7.924420 29 C 4.213396 7.606972 9.708337 3.509466 6.928209 30 C 5.069973 8.615958 10.612608 2.590977 7.976360 31 C 6.464265 9.754325 11.758173 1.162663 9.295604 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973361 2.730970 4.162088 9.480852 2.159808 34 H 4.067919 3.300848 3.916562 11.132237 2.193589 35 H 2.788833 5.287388 7.161663 9.302562 2.828823 36 H 4.057097 5.499157 6.959188 11.051053 2.764484 37 H 3.250449 6.381108 7.969305 10.119596 3.498866 38 H 3.788917 1.921114 4.050897 9.739349 1.932030 39 H 5.268638 3.537996 4.939610 11.520417 2.709143 40 H 7.581023 6.051587 5.757984 15.063254 4.726869 41 H 7.571759 5.289482 5.822740 13.982252 4.712028 42 H 6.410514 3.226026 2.152651 12.919229 4.004111 43 H 3.358015 7.318718 8.674576 7.741255 5.824135 44 H 7.105978 2.102384 2.149524 11.944755 4.950609 45 H 4.108460 8.207466 9.828080 5.631447 7.095201 46 H 2.446427 5.910083 8.071872 5.650440 4.878557 47 H 5.844302 9.637746 11.410732 3.492092 8.893821 48 H 4.842048 7.791522 9.956121 3.492745 7.269669 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813414 4.486563 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449984 5.905587 4.275577 2.218705 19 C 4.435441 4.400202 2.450311 4.832721 5.824578 20 C 4.744297 4.800126 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431396 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174588 6.526043 24 C 4.938462 5.579242 7.045053 5.325974 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680398 8.326423 6.619290 4.728364 27 C 5.218689 5.878949 7.078324 5.346724 4.120640 28 C 7.360436 7.819845 9.434186 7.689398 5.975594 29 C 6.581060 7.144689 8.348181 6.620499 5.505772 30 C 7.542275 8.027897 9.448896 7.694519 6.305336 31 C 8.916431 9.353263 10.749417 8.998840 7.715493 32 H 1.094339 2.812401 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230685 3.124552 35 H 2.165274 4.185004 3.537879 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607366 6.464669 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870332 3.919244 6.387163 5.615874 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481072 4.457969 5.010571 7.275187 6.979245 45 H 6.356978 6.821937 8.582121 6.943250 4.859594 46 H 4.565197 5.319229 6.248909 4.562716 3.713252 47 H 8.300201 8.702543 10.410469 8.673899 6.872184 48 H 7.043918 7.603016 8.609019 6.935606 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814387 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286221 6.826516 4.501793 4.967781 22 C 6.654404 7.289131 1.372955 8.007503 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917195 7.797224 1.469654 9.267085 9.165125 25 C 4.877422 4.314683 7.252685 5.542761 5.040441 26 C 9.117275 9.143837 2.509713 10.483646 10.510476 27 C 8.133888 7.595253 2.481095 9.431010 8.962489 28 C 10.316541 10.141569 3.778457 11.674538 11.520301 29 C 9.454935 8.764049 3.760550 10.735086 10.120869 30 C 10.473381 9.976699 4.270777 11.794216 11.348877 31 C 11.819978 11.195628 5.699072 13.126110 12.557730 32 H 2.736681 3.856223 4.305582 3.967577 4.822951 33 H 4.135617 4.487368 3.628902 5.466149 5.742812 34 H 2.891524 4.123769 4.787411 4.167559 5.117465 35 H 4.548032 3.839393 4.089585 5.566259 4.988453 36 H 3.346985 3.002522 5.342228 4.128553 3.842475 37 H 4.527344 4.630583 4.294435 5.488988 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676728 4.781612 7.099779 4.361677 5.342915 43 H 7.572969 8.328510 2.219775 8.915374 9.581941 44 H 5.763279 4.862501 7.957092 6.323618 5.493068 45 H 9.229245 9.525594 2.744174 10.600408 10.868390 46 H 7.384662 6.650094 2.668757 8.634119 8.002317 47 H 11.240554 11.164880 4.653918 12.608463 12.543401 48 H 9.804378 8.857234 4.628126 11.028219 10.178723 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039558 8.844993 0.000000 24 C 7.829474 2.537077 9.800743 0.000000 25 C 2.089262 7.654308 5.589872 7.957180 0.000000 26 C 8.832763 3.023224 11.093417 1.402930 9.031008 27 C 8.047414 3.775618 9.772213 1.402359 7.829148 28 C 9.883708 4.406631 12.200187 2.424391 9.869766 29 C 9.185838 4.956929 11.006878 2.425270 8.778272 30 C 10.048606 5.215270 12.166165 2.801318 9.758629 31 C 11.280674 6.619936 13.437491 4.229632 10.842400 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814176 6.125396 4.662894 3.870505 34 H 2.644239 4.596453 5.107483 6.057208 4.134350 35 H 6.395063 4.866626 5.723289 4.890087 6.515650 36 H 6.130173 5.780579 4.312117 6.390236 6.560755 37 H 6.992283 4.638625 5.929272 5.349252 7.579683 38 H 3.676277 5.656403 5.115816 5.627096 3.138940 39 H 4.673784 7.271877 3.372226 7.419979 4.258824 40 H 5.013294 8.508958 2.162165 9.982553 6.291772 41 H 5.752778 9.428328 2.144642 9.837121 5.505497 42 H 1.081205 6.933261 5.137599 8.217403 3.149046 43 H 7.602568 1.080620 9.816388 2.947119 8.460702 44 H 3.135031 8.473569 6.176472 8.521373 1.081467 45 H 8.944261 2.725134 11.329607 2.165027 9.367647 46 H 7.483604 4.041562 8.876610 2.146432 7.166198 47 H 10.711969 5.065678 13.185171 3.407463 10.756185 48 H 9.546144 5.899337 11.167661 3.408630 8.920607 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702564 5.025476 6.817163 6.259825 7.062614 34 H 7.053619 6.555590 8.283038 7.862074 8.645628 35 H 6.244837 4.653607 7.180617 5.842774 7.012823 36 H 7.699460 6.337510 8.754500 7.578652 8.706203 37 H 6.537409 5.502606 7.626085 6.756038 7.725646 38 H 6.922968 5.327191 7.787106 6.403102 7.564546 39 H 8.795957 7.039763 9.685864 8.116186 9.387709 40 H 11.140770 10.253881 12.380376 11.585401 12.589260 41 H 11.208757 9.502726 12.145382 10.583315 11.865247 42 H 9.154038 8.592055 10.284714 9.786218 10.577759 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592867 8.246461 10.320236 9.076183 10.086548 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382935 3.255847 0.000000 34 H 10.009853 2.600636 1.779359 0.000000 35 H 8.253056 3.058782 4.262316 4.741962 0.000000 36 H 9.983784 2.497216 4.715090 4.522285 1.776201 37 H 9.031899 2.474114 4.856190 4.871233 1.774238 38 H 8.735379 4.031689 2.595585 3.460929 3.485533 39 H 10.537997 4.316355 4.524811 4.583187 3.536931 40 H 13.947821 4.492464 6.144168 4.647941 6.436514 41 H 13.011059 5.802913 6.595920 6.117683 5.550420 42 H 11.855684 4.892664 3.584227 2.543385 6.828133 43 H 6.630501 5.142562 4.653864 5.377224 5.923070 44 H 11.074535 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856595 7.034443 6.728147 46 H 4.595268 5.568565 4.592432 6.086683 3.763687 47 H 2.674670 8.952495 7.678825 9.101146 8.210646 48 H 2.674656 8.044177 6.784550 8.412431 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162299 4.703722 2.407471 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394139 7.165904 4.506795 5.344426 4.653012 43 H 6.815868 5.598940 6.650995 8.332530 9.348821 44 H 7.244219 8.325857 3.662486 4.640540 7.107504 45 H 8.026971 6.782058 7.417664 9.289808 11.168912 46 H 5.484464 4.851464 4.468845 6.039704 9.508462 47 H 9.750037 8.557655 8.798331 10.735789 13.276501 48 H 7.809847 7.144071 6.524236 8.104418 11.935774 41 42 43 44 45 41 H 0.000000 42 H 6.217625 0.000000 43 H 10.473564 7.597253 0.000000 44 H 5.767378 4.166331 9.282259 0.000000 45 H 11.639411 9.143742 2.246335 10.010907 0.000000 46 H 8.494647 8.087929 4.795982 7.560298 4.296988 47 H 13.190842 11.066346 4.697613 11.212149 2.451832 48 H 10.536138 10.232587 6.345081 9.104641 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623264 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3966274477 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 637. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3250 558. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2402. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1628 992. Error on total polarization charges = 0.01050 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000474 -0.000002886 -0.000001953 2 9 0.000000325 -0.000002233 -0.000000663 3 9 -0.000000069 0.000001171 -0.000000174 4 8 -0.000000175 0.000001288 0.000000538 5 7 -0.000000033 -0.000001186 0.000002895 6 7 0.000000088 -0.000000165 -0.000001299 7 7 -0.000000082 0.000000383 0.000003178 8 7 0.000000088 -0.000001310 0.000004742 9 7 -0.000000271 0.000002479 -0.000000036 10 6 0.000000066 0.000000002 0.000000054 11 6 0.000000151 -0.000000375 -0.000001555 12 6 0.000000130 -0.000001410 0.000001188 13 6 0.000000034 0.000000363 0.000000047 14 6 0.000000038 0.000001010 -0.000002638 15 6 0.000000178 -0.000000978 -0.000001509 16 6 0.000000008 -0.000000836 -0.000000330 17 6 -0.000000304 0.000001768 0.000000198 18 6 0.000000201 -0.000001057 -0.000001307 19 6 0.000000075 -0.000000549 -0.000000507 20 6 -0.000000291 0.000002053 0.000000297 21 6 -0.000000246 -0.000001477 0.000003515 22 6 0.000000393 -0.000002564 -0.000001693 23 6 -0.000000099 0.000000896 -0.000000128 24 6 0.000000099 -0.000000315 -0.000001076 25 6 -0.000000572 0.000000249 0.000004988 26 6 0.000000246 -0.000001136 -0.000001168 27 6 -0.000000096 0.000001257 -0.000000732 28 6 0.000000113 -0.000000409 -0.000000988 29 6 -0.000000141 0.000001979 -0.000000382 30 6 -0.000000058 0.000001148 -0.000000541 31 6 -0.000000335 0.000001827 -0.000000195 32 1 0.000000254 -0.000001285 -0.000001974 33 1 0.000000120 -0.000001379 0.000001330 34 1 0.000000211 -0.000002374 0.000000824 35 1 -0.000000097 0.000001924 -0.000002251 36 1 -0.000000025 0.000001431 -0.000002693 37 1 0.000000139 0.000000678 -0.000003795 38 1 -0.000000295 0.000001441 0.000001702 39 1 -0.000000326 0.000002668 0.000000603 40 1 0.000000233 -0.000001471 -0.000000760 41 1 -0.000000397 0.000003194 0.000000511 42 1 0.000000197 -0.000002929 0.000003140 43 1 0.000000516 -0.000003463 -0.000001851 44 1 -0.000000413 0.000000959 0.000005637 45 1 0.000000360 -0.000002353 -0.000001467 46 1 -0.000000200 0.000001880 -0.000000611 47 1 0.000000170 -0.000001082 -0.000000994 48 1 -0.000000383 0.000003174 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005637 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000041 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= -4.00D-11 DEPred=-2.79D-12 R= 1.44D+01 Trust test= 1.44D+01 RLast= 1.62D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.02299109D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.45768 0.54232 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60128 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 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0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.818754D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701390 2.561189 2 9 0 -3.564266 -1.136298 1.728145 3 9 0 -6.998728 -1.092918 -1.443930 4 8 0 -0.864812 0.296755 -1.249735 5 7 0 -2.135887 2.031925 0.742682 6 7 0 1.551021 -1.019912 0.226954 7 7 0 -1.833856 2.740142 -0.365698 8 7 0 -3.515682 3.729791 0.759762 9 7 0 8.659669 0.910937 -1.678104 10 6 0 -1.554961 -0.206879 -0.135091 11 6 0 -0.884065 -1.560075 0.255041 12 6 0 -1.434253 0.798755 1.032654 13 6 0 -3.029956 -0.450570 -0.476177 14 6 0 -0.801541 -2.504387 -0.945385 15 6 0 0.479742 -1.381705 0.865173 16 6 0 -3.962326 -0.899070 0.459798 17 6 0 -3.507832 -0.232049 -1.769785 18 6 0 2.650981 -0.965555 1.052778 19 6 0 -5.296980 -1.122468 0.166614 20 6 0 -4.838924 -0.442349 -2.115217 21 6 0 -3.140135 2.632426 1.397435 22 6 0 2.402168 -1.304287 2.359820 23 6 0 -5.712415 -0.884549 -1.134639 24 6 0 3.947836 -0.566670 0.488031 25 6 0 -2.691173 3.746060 -0.312321 26 6 0 5.110761 -0.517882 1.271253 27 6 0 4.033816 -0.223821 -0.869052 28 6 0 6.322874 -0.138920 0.720190 29 6 0 5.241071 0.156658 -1.431937 30 6 0 6.395029 0.201310 -0.638395 31 6 0 7.643426 0.592522 -1.211579 32 1 0 -1.525322 -2.012133 1.017938 33 1 0 -0.377105 1.029834 1.187016 34 1 0 -1.850464 0.392194 1.954316 35 1 0 -0.146617 -2.086715 -1.711487 36 1 0 -1.792530 -2.664958 -1.377580 37 1 0 -0.401294 -3.472334 -0.633006 38 1 0 -1.066617 1.250612 -1.305551 39 1 0 -2.801701 0.105741 -2.519910 40 1 0 -5.984013 -1.469538 0.929091 41 1 0 -5.197464 -0.269592 -3.123644 42 1 0 -3.552812 2.246297 2.319176 43 1 0 3.084785 -1.344062 3.196594 44 1 0 -2.712576 4.514153 -1.073336 45 1 0 5.075952 -0.778994 2.323682 46 1 0 3.135665 -0.260217 -1.475036 47 1 0 7.215947 -0.105060 1.334889 48 1 0 5.296533 0.420059 -2.482852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430759 0.000000 3 F 8.744357 4.675411 0.000000 4 O 4.596235 4.267138 6.292363 0.000000 5 N 5.057330 3.612346 6.180061 2.931924 0.000000 6 N 2.560017 5.332287 8.711797 3.122574 4.813831 7 N 5.913835 4.733422 6.521567 2.773213 1.349556 8 N 7.137526 4.961749 6.344005 4.780265 2.187893 9 N 9.346055 12.853727 15.787834 9.553871 11.120290 10 C 3.849576 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363478 2.390091 3.835012 12 C 3.655251 2.960590 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917921 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832170 3.016271 4.302254 16 C 5.222214 1.350345 3.589080 3.734581 3.465060 17 C 6.249064 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254164 9.968283 4.388142 5.656425 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395747 4.108254 2.353428 4.133873 4.647153 21 C 5.939220 3.806906 6.069620 4.199996 1.340827 22 C 1.710502 6.002131 10.143473 5.124976 5.859982 23 C 7.489815 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635053 11.128193 5.189115 6.620365 25 C 7.055337 5.363135 6.576571 4.013982 2.087973 26 C 4.698442 8.709034 12.423470 6.536550 7.700312 27 C 4.972833 8.081392 11.081645 4.940898 6.763972 28 C 6.072931 9.988307 13.529916 7.465470 8.732910 29 C 6.289789 9.444141 12.303425 6.110206 7.916129 30 C 6.761423 10.323626 13.480232 7.286160 8.833745 31 C 8.185746 11.715082 14.740671 8.513462 10.076010 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258791 3.891393 7.434638 2.590950 2.072422 34 H 3.393683 2.307501 6.344940 3.353590 2.058698 35 H 4.382840 4.941122 6.928972 2.531787 5.190698 36 H 4.786442 3.888621 5.438769 3.106244 5.164700 37 H 3.829628 4.586555 7.060125 3.847237 5.932807 38 H 5.193109 4.597706 6.379751 0.976568 2.439067 39 H 6.457736 4.491118 4.495504 2.324085 3.846818 40 H 6.933464 2.569963 2.608202 5.837234 5.206061 41 H 8.351479 5.192145 2.596894 4.754383 5.442308 42 H 5.844862 3.433861 6.098005 4.874751 2.130485 43 H 2.445343 6.812444 11.102918 6.169395 6.683890 44 H 7.989778 6.364061 7.067368 4.607798 3.129209 45 H 4.428954 8.668085 12.652721 7.015641 7.900092 46 H 4.904740 7.477764 10.168593 4.045341 6.161286 47 H 6.771440 10.836563 14.517393 8.493550 9.611150 48 H 7.113938 9.933202 12.431489 6.284739 8.260935 6 7 8 9 10 6 N 0.000000 7 N 5.093784 0.000000 8 N 6.965274 2.252688 0.000000 9 N 7.608568 10.732310 12.732961 0.000000 10 C 3.230979 2.969157 4.488046 10.390817 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587278 2.425707 3.605244 10.452180 1.545800 13 C 4.669464 3.409326 4.386217 11.829863 1.533406 14 C 3.018708 5.376504 7.009927 10.085426 2.550052 15 C 1.298405 4.884404 6.488599 8.867675 2.553578 16 C 5.519585 4.296009 4.660024 12.929096 2.574573 17 C 5.495425 3.688845 4.700516 12.221412 2.546873 18 C 1.376535 5.988157 7.756279 6.861725 4.435828 19 C 6.849034 5.215011 5.202813 14.224126 3.864199 20 C 6.830135 4.713756 5.236720 13.573300 3.841973 21 C 6.059417 2.196954 1.323584 12.314944 3.594866 22 C 2.313965 6.459857 7.932407 7.769708 4.804972 23 C 7.391195 5.364036 5.450370 14.493997 4.329291 24 C 2.453225 6.715045 8.616119 5.392294 5.549640 25 C 6.403243 1.322767 1.352568 11.779003 4.116809 26 C 3.743573 7.843598 9.629115 4.830630 6.819558 27 C 2.828297 6.593029 8.676348 4.831227 5.636792 28 C 4.877500 8.717821 10.571928 3.509220 7.924419 29 C 4.213396 7.606960 9.708323 3.509466 6.928205 30 C 5.069973 8.615949 10.612597 2.590977 7.976357 31 C 6.464265 9.754315 11.758160 1.162663 9.295601 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973356 2.730971 4.162088 9.480841 2.159808 34 H 4.067914 3.300848 3.916562 11.132227 2.193589 35 H 2.788835 5.287388 7.161663 9.302565 2.828824 36 H 4.057098 5.499157 6.959189 11.051055 2.764484 37 H 3.250452 6.381108 7.969305 10.119602 3.498866 38 H 3.788916 1.921114 4.050897 9.739344 1.932029 39 H 5.268639 3.537997 4.939612 11.520417 2.709143 40 H 7.581022 6.051585 5.757982 15.063252 4.726869 41 H 7.571759 5.289482 5.822741 13.982252 4.712028 42 H 6.410509 3.226026 2.152651 12.919216 4.004111 43 H 3.358015 7.318721 8.674578 7.741255 5.824136 44 H 7.105976 2.102384 2.149524 11.944743 4.950609 45 H 4.108460 8.207468 9.828080 5.631447 7.095202 46 H 2.446427 5.910069 8.071858 5.650440 4.878552 47 H 5.844301 9.637744 11.410728 3.492092 8.893820 48 H 4.842048 7.791507 9.956104 3.492745 7.269663 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449981 5.905586 4.275578 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441083 4.681984 6.168738 21 C 4.896118 2.530898 3.609353 6.111029 5.431395 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174590 6.526042 24 C 4.938462 5.579237 7.045052 5.325976 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169019 6.680395 8.326422 6.619291 4.728364 27 C 5.218689 5.878940 7.078322 5.346727 4.120640 28 C 7.360436 7.819840 9.434185 7.689400 5.975594 29 C 6.581060 7.144679 8.348178 6.620503 5.505772 30 C 7.542275 8.027889 9.448894 7.694522 6.305336 31 C 8.916431 9.353254 10.749415 8.998843 7.715493 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781535 3.745980 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084898 3.426300 5.607369 6.464668 41 H 5.629056 5.707708 3.426358 5.391035 7.026957 42 H 5.086387 2.870333 3.919244 6.387163 5.615872 43 H 4.944812 5.449405 7.188715 5.797058 3.496168 44 H 6.481072 4.457969 5.010570 7.275187 6.979245 45 H 6.356978 6.821937 8.582122 6.943249 4.859594 46 H 4.565197 5.319218 6.248906 4.562721 3.713252 47 H 8.300201 8.702539 10.410469 8.673900 6.872184 48 H 7.043918 7.603004 8.609016 6.935611 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640171 6.814387 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745214 4.286222 6.826512 4.501791 4.967781 22 C 6.654403 7.289132 1.372955 8.007502 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917194 7.797224 1.469654 9.267084 9.165125 25 C 4.877421 4.314683 7.252683 5.542759 5.040441 26 C 9.117273 9.143837 2.509713 10.483645 10.510477 27 C 8.133886 7.595252 2.481095 9.431009 8.962489 28 C 10.316539 10.141570 3.778457 11.674537 11.520301 29 C 9.454932 8.764048 3.760550 10.735084 10.120868 30 C 10.473379 9.976698 4.270777 11.794214 11.348877 31 C 11.819976 11.195627 5.699072 13.126108 12.557730 32 H 2.736681 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628898 5.466149 5.742812 34 H 2.891524 4.123770 4.787406 4.167559 5.117466 35 H 4.548034 3.839395 4.089586 5.566262 4.988455 36 H 3.346989 3.002521 5.342228 4.128556 3.842475 37 H 4.527346 4.630582 4.294437 5.488989 5.574076 38 H 4.015311 2.893671 4.928858 5.068999 4.213309 39 H 3.351918 1.084164 6.606324 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917676 3.400456 1.084122 42 H 3.676727 4.781614 7.099775 4.361676 5.342916 43 H 7.572968 8.328511 2.219775 8.915372 9.581941 44 H 5.763277 4.862501 7.957091 6.323616 5.493067 45 H 9.229245 9.525596 2.744174 10.600407 10.868391 46 H 7.384659 6.650092 2.668757 8.634117 8.002317 47 H 11.240553 11.164881 4.653918 12.608462 12.543401 48 H 9.804375 8.857232 4.628126 11.028217 10.178723 21 22 23 24 25 21 C 0.000000 22 C 6.865931 0.000000 23 C 5.039557 8.844993 0.000000 24 C 7.829467 2.537077 9.800743 0.000000 25 C 2.089262 7.654310 5.589871 7.957176 0.000000 26 C 8.832759 3.023224 11.093417 1.402930 9.031007 27 C 8.047402 3.775618 9.772212 1.402359 7.829138 28 C 9.883701 4.406631 12.200186 2.424391 9.869762 29 C 9.185825 4.956929 11.006878 2.425270 8.778260 30 C 10.048596 5.215271 12.166164 2.801318 9.758619 31 C 11.280662 6.619936 13.437491 4.229631 10.842389 32 H 4.931892 4.210329 4.841155 5.685562 6.023752 33 H 3.201079 3.814177 6.125396 4.662888 3.870505 34 H 2.644239 4.596452 5.107483 6.057202 4.134350 35 H 6.395064 4.866625 5.723292 4.890088 6.515651 36 H 6.130173 5.780578 4.312119 6.390237 6.560754 37 H 6.992284 4.638624 5.929273 5.349256 7.579683 38 H 3.676278 5.656406 5.115815 5.627094 3.138941 39 H 4.673785 7.271878 3.372226 7.419980 4.258825 40 H 5.013292 8.508956 2.162165 9.982551 6.291769 41 H 5.752779 9.428329 2.144642 9.837122 5.505497 42 H 1.081205 6.933260 5.137599 8.217396 3.149046 43 H 7.602569 1.080620 9.816388 2.947119 8.460704 44 H 3.135031 8.473572 6.176470 8.521369 1.081467 45 H 8.944261 2.725134 11.329607 2.165027 9.367650 46 H 7.483591 4.041561 8.876609 2.146432 7.166185 47 H 10.711964 5.065678 13.185171 3.407463 10.756182 48 H 9.546128 5.899337 11.167660 3.408630 8.920591 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137003 8.074141 7.515957 8.388964 33 H 5.702560 5.025465 6.817157 6.259812 7.062604 34 H 7.053614 6.555581 8.283031 7.862064 8.645620 35 H 6.244838 4.653611 7.180618 5.842777 7.012825 36 H 7.699460 6.337513 8.754502 7.578655 8.706206 37 H 6.537410 5.502613 7.626088 6.756045 7.725651 38 H 6.922968 5.327186 7.787105 6.403096 7.564542 39 H 8.795959 7.039762 9.685865 8.116185 9.387709 40 H 11.140769 10.253879 12.380374 11.585399 12.589258 41 H 11.208759 9.502727 12.145383 10.583316 11.865248 42 H 9.154033 8.592044 10.284707 9.786205 10.577747 43 H 2.914462 4.322624 4.250902 5.322126 5.296511 44 H 9.592866 8.246451 10.320232 9.076170 10.086539 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382924 3.255848 0.000000 34 H 10.009844 2.600637 1.779359 0.000000 35 H 8.253059 3.058782 4.262314 4.741962 0.000000 36 H 9.983787 2.497216 4.715090 4.522286 1.776201 37 H 9.031905 2.474114 4.856190 4.871233 1.774238 38 H 8.735374 4.031689 2.595585 3.460929 3.485533 39 H 10.537996 4.316353 4.524811 4.583188 3.536932 40 H 13.947819 4.492464 6.144168 4.647941 6.436517 41 H 13.011060 5.802911 6.595920 6.117683 5.550422 42 H 11.855671 4.892664 3.584227 2.543385 6.828134 43 H 6.630502 5.142562 4.653866 5.377223 5.923069 44 H 11.074524 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841229 5.856595 7.034441 6.728146 46 H 4.595268 5.568565 4.592418 6.086672 3.763692 47 H 2.674669 8.952495 7.678821 9.101141 8.210646 48 H 2.674656 8.044177 6.784536 8.412420 6.042086 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982942 4.816761 0.000000 39 H 3.162297 4.703720 2.407471 0.000000 40 H 4.931358 6.133359 6.047613 4.950174 0.000000 41 H 4.514431 6.282044 4.762392 2.499009 4.299208 42 H 6.394140 7.165904 4.506795 5.344428 4.653010 43 H 6.815867 5.598939 6.650999 8.332531 9.348819 44 H 7.244218 8.325857 3.662486 4.640541 7.107501 45 H 8.026971 6.782058 7.417668 9.289810 11.168910 46 H 5.484468 4.851472 4.468837 6.039702 9.508460 47 H 9.750038 8.557657 8.798332 10.735790 13.276499 48 H 7.809851 7.144080 6.524227 8.104417 11.935772 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473564 7.597252 0.000000 44 H 5.767378 4.166331 9.282262 0.000000 45 H 11.639413 9.143739 2.246335 10.010910 0.000000 46 H 8.494647 8.087916 4.795982 7.560284 4.296988 47 H 13.190844 11.066339 4.697613 11.212147 2.451832 48 H 10.536138 10.232572 6.345081 9.104624 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623265 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3967904557 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3138 605. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000454 -0.000002896 -0.000001920 2 9 0.000000299 -0.000002229 -0.000000721 3 9 -0.000000156 0.000001155 -0.000000201 4 8 -0.000000209 0.000001371 0.000000578 5 7 -0.000000046 -0.000000933 0.000002648 6 7 0.000000096 -0.000000181 -0.000001258 7 7 -0.000000282 0.000000227 0.000003587 8 7 -0.000000222 -0.000001056 0.000004856 9 7 -0.000000314 0.000002458 -0.000000017 10 6 -0.000000040 0.000000041 0.000000093 11 6 0.000000130 -0.000000373 -0.000001549 12 6 0.000000065 -0.000001245 0.000001225 13 6 -0.000000067 0.000000301 -0.000000001 14 6 0.000000032 0.000001006 -0.000002636 15 6 0.000000212 -0.000000971 -0.000001550 16 6 0.000000171 -0.000000791 -0.000000422 17 6 -0.000000196 0.000001761 0.000000370 18 6 0.000000216 -0.000001044 -0.000001372 19 6 0.000000098 -0.000000570 -0.000000436 20 6 -0.000000241 0.000002080 0.000000242 21 6 0.000000096 -0.000001959 0.000003562 22 6 0.000000401 -0.000002547 -0.000001711 23 6 -0.000000100 0.000000890 -0.000000117 24 6 0.000000094 -0.000000315 -0.000001077 25 6 -0.000000204 0.000000119 0.000004673 26 6 0.000000177 -0.000001136 -0.000001174 27 6 -0.000000124 0.000001228 -0.000000658 28 6 0.000000097 -0.000000439 -0.000000837 29 6 -0.000000276 0.000001956 -0.000000470 30 6 -0.000000147 0.000001114 -0.000000504 31 6 -0.000000071 0.000001914 -0.000000317 32 1 0.000000274 -0.000001283 -0.000001985 33 1 0.000000070 -0.000001406 0.000001335 34 1 0.000000245 -0.000002369 0.000000796 35 1 -0.000000097 0.000001918 -0.000002255 36 1 -0.000000007 0.000001431 -0.000002687 37 1 0.000000144 0.000000671 -0.000003801 38 1 -0.000000249 0.000001385 0.000001658 39 1 -0.000000364 0.000002666 0.000000611 40 1 0.000000215 -0.000001482 -0.000000755 41 1 -0.000000413 0.000003198 0.000000500 42 1 0.000000150 -0.000002899 0.000003157 43 1 0.000000518 -0.000003460 -0.000001842 44 1 -0.000000457 0.000001050 0.000005609 45 1 0.000000364 -0.000002332 -0.000001478 46 1 -0.000000176 0.000001872 -0.000000617 47 1 0.000000200 -0.000001063 -0.000000989 48 1 -0.000000359 0.000003165 -0.000000141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005609 RMS 0.000001524 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 0.000000019 Search for a local minimum. Step number 258 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 258 DE= 2.91D-11 DEPred=-2.82D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.71217422D-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: 0.93884 0.06116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000699 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 0.00000 0.00000 2.60128 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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1.02267 D60 -3.11721 -0.00000 -0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 -0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 -0.00000 -0.00000 -1.02534 D63 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91788 D64 -1.25100 -0.00000 -0.00000 -0.00000 -0.00001 -1.25101 D65 -2.18514 -0.00000 -0.00000 -0.00000 -0.00001 -2.18515 D66 0.92915 -0.00000 -0.00000 -0.00001 -0.00001 0.92914 D67 -0.12002 -0.00000 -0.00000 -0.00000 -0.00000 -0.12002 D68 2.99427 -0.00000 -0.00000 -0.00001 -0.00001 2.99427 D69 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 0.00000 0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 -0.00000 -0.00000 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-0.00000 0.00010 D96 -3.14006 0.00000 -0.00000 -0.00000 -0.00000 -3.14006 D97 3.14075 0.00000 0.00000 0.00000 0.00000 3.14075 D98 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D99 -0.00210 0.00000 0.00000 0.00000 0.00000 -0.00210 D100 3.13804 0.00000 0.00000 0.00000 0.00000 3.13804 D101 -3.14113 -0.00000 -0.00000 -0.00000 -0.00000 -3.14113 D102 0.00199 -0.00000 -0.00000 -0.00000 -0.00000 0.00199 D103 0.00022 -0.00000 -0.00000 -0.00000 -0.00000 0.00022 D104 -3.13984 0.00000 -0.00000 0.00000 0.00000 -3.13984 D105 3.14140 0.00000 0.00000 0.00000 0.00000 3.14140 D106 0.00079 0.00000 0.00000 0.00000 0.00000 0.00079 D107 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D108 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D109 -0.00035 0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 0.00000 -0.00000 -0.00000 3.13974 D112 -0.00106 -0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-5.739371D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701377 2.561192 2 9 0 -3.564268 -1.136304 1.728142 3 9 0 -6.998725 -1.092925 -1.443939 4 8 0 -0.864811 0.296760 -1.249730 5 7 0 -2.135893 2.031926 0.742687 6 7 0 1.551022 -1.019910 0.226955 7 7 0 -1.833861 2.740145 -0.365691 8 7 0 -3.515692 3.729789 0.759766 9 7 0 8.659674 0.910920 -1.678111 10 6 0 -1.554962 -0.206876 -0.135088 11 6 0 -0.884064 -1.560071 0.255043 12 6 0 -1.434259 0.798757 1.032659 13 6 0 -3.029955 -0.450570 -0.476177 14 6 0 -0.801539 -2.504383 -0.945383 15 6 0 0.479744 -1.381699 0.865175 16 6 0 -3.962326 -0.899074 0.459795 17 6 0 -3.507830 -0.232046 -1.769786 18 6 0 2.650982 -0.965550 1.052778 19 6 0 -5.296979 -1.122474 0.166608 20 6 0 -4.838921 -0.442348 -2.115221 21 6 0 -3.140145 2.632423 1.397438 22 6 0 2.402169 -1.304276 2.359822 23 6 0 -5.712413 -0.884554 -1.134645 24 6 0 3.947838 -0.566669 0.488030 25 6 0 -2.691180 3.746062 -0.312315 26 6 0 5.110763 -0.517882 1.271252 27 6 0 4.033818 -0.223824 -0.869054 28 6 0 6.322877 -0.138924 0.720186 29 6 0 5.241073 0.156651 -1.431941 30 6 0 6.395032 0.201302 -0.638399 31 6 0 7.643430 0.592509 -1.211585 32 1 0 -1.525320 -2.012130 1.017940 33 1 0 -0.377111 1.029837 1.187024 34 1 0 -1.850471 0.392194 1.954319 35 1 0 -0.146616 -2.086709 -1.711485 36 1 0 -1.792528 -2.664956 -1.377578 37 1 0 -0.401289 -3.472329 -0.633005 38 1 0 -1.066618 1.250618 -1.305545 39 1 0 -2.801699 0.105747 -2.519909 40 1 0 -5.984013 -1.469548 0.929083 41 1 0 -5.197459 -0.269590 -3.123648 42 1 0 -3.552824 2.246292 2.319177 43 1 0 3.084786 -1.344048 3.196596 44 1 0 -2.712582 4.514156 -1.073329 45 1 0 5.075954 -0.778992 2.323681 46 1 0 3.135666 -0.260219 -1.475038 47 1 0 7.215951 -0.105065 1.334885 48 1 0 5.296536 0.420049 -2.482856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744358 4.675411 0.000000 4 O 4.596231 4.267138 6.292364 0.000000 5 N 5.057325 3.612348 6.180061 2.931924 0.000000 6 N 2.560017 5.332289 8.711796 3.122574 4.813837 7 N 5.913828 4.733424 6.521569 2.773213 1.349556 8 N 7.137522 4.961752 6.344006 4.780264 2.187893 9 N 9.346055 12.853733 15.787833 9.553874 11.120305 10 C 3.849574 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655247 2.960591 6.377717 2.405321 1.448130 13 C 5.008290 2.369545 4.135253 2.417589 2.906503 14 C 3.917923 4.080692 6.375412 2.818339 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222215 1.350345 3.589080 3.734581 3.465061 17 C 6.249063 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254167 9.968283 4.388140 5.656430 19 C 6.530141 2.332566 2.343219 4.864602 4.502729 20 C 7.395748 4.108254 2.353428 4.133873 4.647153 21 C 5.939216 3.806909 6.069620 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124973 5.859982 23 C 7.489816 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635057 11.128193 5.189115 6.620373 25 C 7.055331 5.363137 6.576573 4.013982 2.087973 26 C 4.698442 8.709039 12.423471 6.536549 7.700320 27 C 4.972833 8.081396 11.081644 4.940900 6.763983 28 C 6.072931 9.988312 13.529916 7.465471 8.732920 29 C 6.289789 9.444146 12.303424 6.110209 7.916142 30 C 6.761423 10.323631 13.480231 7.286162 8.833758 31 C 8.185746 11.715088 14.740670 8.513465 10.076024 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258784 3.891394 7.434638 2.590950 2.072422 34 H 3.393680 2.307502 6.344939 3.353590 2.058698 35 H 4.382842 4.941118 6.928967 2.531788 5.190698 36 H 4.786444 3.888616 5.438765 3.106246 5.164699 37 H 3.829632 4.586552 7.060123 3.847237 5.932807 38 H 5.193103 4.597707 6.379752 0.976568 2.439067 39 H 6.457734 4.491118 4.495504 2.324085 3.846816 40 H 6.933466 2.569963 2.608202 5.837234 5.206062 41 H 8.351479 5.192145 2.596894 4.754383 5.442307 42 H 5.844860 3.433863 6.098004 4.874750 2.130485 43 H 2.445343 6.812447 11.102919 6.169391 6.683888 44 H 7.989771 6.364064 7.067371 4.607798 3.129209 45 H 4.428953 8.668090 12.652723 7.015640 7.900098 46 H 4.904741 7.477767 10.168591 4.045344 6.161296 47 H 6.771440 10.836569 14.517394 8.493551 9.611161 48 H 7.113938 9.933206 12.431487 6.284743 8.260949 6 7 8 9 10 6 N 0.000000 7 N 5.093788 0.000000 8 N 6.965279 2.252688 0.000000 9 N 7.608568 10.732324 12.732981 0.000000 10 C 3.230981 2.969158 4.488046 10.390822 0.000000 11 C 2.494435 4.447391 5.929826 10.046184 1.559950 12 C 3.587284 2.425707 3.605244 10.452192 1.545800 13 C 4.669464 3.409327 4.386217 11.829866 1.533406 14 C 3.018706 5.376505 7.009926 10.085422 2.550052 15 C 1.298405 4.884403 6.488600 8.867676 2.553578 16 C 5.519586 4.296011 4.660026 12.929100 2.574573 17 C 5.495424 3.688845 4.700514 12.221413 2.546873 18 C 1.376535 5.988159 7.756283 6.861725 4.435829 19 C 6.849035 5.215013 5.202815 14.224129 3.864199 20 C 6.830135 4.713757 5.236718 13.573299 3.841973 21 C 6.059423 2.196954 1.323584 12.314962 3.594866 22 C 2.313965 6.459854 7.932407 7.769708 4.804971 23 C 7.391195 5.364037 5.450370 14.493997 4.329291 24 C 2.453225 6.715050 8.616128 5.392294 5.549643 25 C 6.403247 1.322767 1.352568 11.779020 4.116809 26 C 3.743573 7.843604 9.629125 4.830630 6.819561 27 C 2.828297 6.593038 8.676360 4.831228 5.636795 28 C 4.877500 8.717829 10.571942 3.509220 7.924422 29 C 4.213396 7.606972 9.708338 3.509466 6.928209 30 C 5.069973 8.615960 10.612612 2.590977 7.976361 31 C 6.464265 9.754328 11.758178 1.162663 9.295605 32 H 3.327768 4.959209 6.082588 10.933756 2.142264 33 H 2.973364 2.730970 4.162088 9.480856 2.159808 34 H 4.067921 3.300848 3.916562 11.132240 2.193589 35 H 2.788833 5.287389 7.161662 9.302561 2.828823 36 H 4.057096 5.499158 6.959188 11.051051 2.764485 37 H 3.250448 6.381109 7.969305 10.119593 3.498866 38 H 3.788917 1.921114 4.050896 9.739351 1.932030 39 H 5.268638 3.537996 4.939608 11.520416 2.709143 40 H 7.581023 6.051588 5.757984 15.063255 4.726869 41 H 7.571758 5.289482 5.822738 13.982250 4.712028 42 H 6.410516 3.226026 2.152651 12.919235 4.004111 43 H 3.358015 7.318717 8.674576 7.741255 5.824134 44 H 7.105979 2.102384 2.149524 11.944759 4.950609 45 H 4.108460 8.207472 9.828088 5.631447 7.095204 46 H 2.446427 5.910079 8.071869 5.650440 4.878556 47 H 5.844301 9.637752 11.410741 3.492092 8.893823 48 H 4.842048 7.791520 9.956120 3.492745 7.269668 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813413 4.486563 17 C 3.570396 3.635374 1.396259 3.628659 4.915838 18 C 3.672381 4.449986 5.905587 4.275577 2.218705 19 C 4.435440 4.400202 2.450311 4.832719 5.824579 20 C 4.744297 4.800126 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431397 22 C 3.910863 4.571902 6.187058 4.756930 2.436326 23 C 5.069567 5.082651 2.795979 5.174587 6.526043 24 C 4.938462 5.579245 7.045053 5.325973 3.582484 25 C 5.634058 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680402 8.326424 6.619288 4.728364 27 C 5.218689 5.878949 7.078323 5.346724 4.120640 28 C 7.360436 7.819849 9.434187 7.689397 5.975594 29 C 6.581060 7.144691 8.348180 6.620498 5.505772 30 C 7.542275 8.027900 9.448896 7.694518 6.305336 31 C 8.916431 9.353266 10.749418 8.998839 7.715493 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579398 34 H 2.762756 1.089947 2.829973 4.230685 3.124553 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745978 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607365 6.464669 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086387 2.870332 3.919243 6.387162 5.615874 43 H 4.944812 5.449404 7.188715 5.797059 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821943 8.582123 6.943247 4.859594 46 H 4.565197 5.319228 6.248907 4.562717 3.713252 47 H 8.300201 8.702549 10.410471 8.673897 6.872184 48 H 7.043918 7.603016 8.609018 6.935606 6.136538 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814386 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745215 4.286220 6.826518 4.501792 4.967780 22 C 6.654405 7.289131 1.372955 8.007504 8.555835 23 C 2.367541 2.385237 8.645100 1.386525 1.385663 24 C 7.917196 7.797223 1.469654 9.267085 9.165124 25 C 4.877423 4.314682 7.252686 5.542761 5.040441 26 C 9.117276 9.143837 2.509713 10.483648 10.510476 27 C 8.133888 7.595251 2.481095 9.431010 8.962488 28 C 10.316542 10.141570 3.778457 11.674540 11.520301 29 C 9.454934 8.764048 3.760550 10.735085 10.120867 30 C 10.473382 9.976698 4.270777 11.794216 11.348876 31 C 11.819979 11.195627 5.699072 13.126110 12.557729 32 H 2.736681 3.856224 4.305582 3.967577 4.822952 33 H 4.135617 4.487368 3.628904 5.466149 5.742812 34 H 2.891524 4.123769 4.787413 4.167559 5.117465 35 H 4.548030 3.839392 4.089585 5.566258 4.988452 36 H 3.346984 3.002522 5.342227 4.128551 3.842475 37 H 4.527343 4.630583 4.294434 5.488987 5.574076 38 H 4.015312 2.893671 4.928857 5.069000 4.213310 39 H 3.351918 1.084164 6.606322 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781611 7.099782 4.361676 5.342913 43 H 7.572970 8.328510 2.219775 8.915375 9.581941 44 H 5.763280 4.862500 7.957093 6.323619 5.493068 45 H 9.229248 9.525596 2.744174 10.600410 10.868391 46 H 7.384660 6.650091 2.668757 8.634118 8.002315 47 H 11.240557 11.164881 4.653918 12.608465 12.543401 48 H 9.804377 8.857232 4.628126 11.028218 10.178721 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829477 2.537077 9.800743 0.000000 25 C 2.089262 7.654308 5.589872 7.957182 0.000000 26 C 8.832770 3.023224 11.093418 1.402930 9.031014 27 C 8.047414 3.775618 9.772212 1.402359 7.829148 28 C 9.883715 4.406631 12.200187 2.424391 9.869772 29 C 9.185839 4.956929 11.006877 2.425270 8.778273 30 C 10.048611 5.215271 12.166165 2.801318 9.758632 31 C 11.280679 6.619936 13.437491 4.229632 10.842404 32 H 4.931892 4.210329 4.841157 5.685562 6.023752 33 H 3.201079 3.814176 6.125396 4.662897 3.870504 34 H 2.644239 4.596455 5.107483 6.057211 4.134350 35 H 6.395063 4.866626 5.723287 4.890086 6.515650 36 H 6.130172 5.780579 4.312116 6.390235 6.560755 37 H 6.992283 4.638625 5.929271 5.349251 7.579683 38 H 3.676277 5.656402 5.115816 5.627096 3.138940 39 H 4.673782 7.271876 3.372226 7.419979 4.258823 40 H 5.013293 8.508959 2.162165 9.982554 6.291772 41 H 5.752777 9.428328 2.144642 9.837120 5.505496 42 H 1.081205 6.933263 5.137597 8.217407 3.149046 43 H 7.602569 1.080620 9.816389 2.947119 8.460700 44 H 3.135031 8.473568 6.176472 8.521374 1.081467 45 H 8.944270 2.725134 11.329608 2.165027 9.367655 46 H 7.483602 4.041562 8.876607 2.146432 7.166194 47 H 10.711978 5.065678 13.185172 3.407463 10.756192 48 H 9.546144 5.899337 11.167659 3.408630 8.920606 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806948 6.137002 8.074141 7.515956 8.388964 33 H 5.702569 5.025477 6.817169 6.259827 7.062618 34 H 7.053623 6.555591 8.283042 7.862076 8.645632 35 H 6.244836 4.653607 7.180615 5.842773 7.012821 36 H 7.699458 6.337510 8.754499 7.578652 8.706202 37 H 6.537405 5.502606 7.626081 6.756037 7.725643 38 H 6.922970 5.327190 7.787108 6.403101 7.564547 39 H 8.795957 7.039761 9.685864 8.116184 9.387708 40 H 11.140772 10.253880 12.380377 11.585401 12.589261 41 H 11.208757 9.502724 12.145381 10.583313 11.865245 42 H 9.154046 8.592056 10.284722 9.786221 10.577764 43 H 2.914462 4.322623 4.250902 5.322126 5.296511 44 H 9.592872 8.246460 10.320241 9.076182 10.086551 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382939 3.255846 0.000000 34 H 10.009857 2.600635 1.779359 0.000000 35 H 8.253055 3.058782 4.262317 4.741962 0.000000 36 H 9.983783 2.497216 4.715090 4.522285 1.776201 37 H 9.031897 2.474115 4.856190 4.871233 1.774238 38 H 8.735380 4.031689 2.595585 3.460929 3.485534 39 H 10.537996 4.316355 4.524811 4.583187 3.536931 40 H 13.947822 4.492464 6.144168 4.647941 6.436512 41 H 13.011058 5.802914 6.595919 6.117682 5.550418 42 H 11.855690 4.892663 3.584227 2.543385 6.828133 43 H 6.630502 5.142563 4.653863 5.377225 5.923071 44 H 11.074539 6.955244 4.764882 5.186565 7.110756 45 H 4.579416 6.841228 5.856601 7.034449 6.728145 46 H 4.595268 5.568565 4.592431 6.086682 3.763688 47 H 2.674670 8.952494 7.678832 9.101152 8.210644 48 H 2.674656 8.044177 6.784551 8.412432 6.042081 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982945 4.816762 0.000000 39 H 3.162300 4.703722 2.407470 0.000000 40 H 4.931351 6.133356 6.047614 4.950174 0.000000 41 H 4.514432 6.282045 4.762392 2.499009 4.299208 42 H 6.394138 7.165904 4.506795 5.344425 4.653011 43 H 6.815868 5.598941 6.650994 8.332529 9.348822 44 H 7.244219 8.325857 3.662486 4.640539 7.107505 45 H 8.026969 6.782053 7.417667 9.289809 11.168914 46 H 5.484465 4.851466 4.468842 6.039701 9.508460 47 H 9.750035 8.557651 8.798334 10.735789 13.276503 48 H 7.809847 7.144071 6.524234 8.104416 11.935773 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473563 7.597254 0.000000 44 H 5.767378 4.166331 9.282257 0.000000 45 H 11.639412 9.143751 2.246335 10.010914 0.000000 46 H 8.494644 8.087927 4.795981 7.560293 4.296988 47 H 13.190842 11.066355 4.697613 11.212157 2.451832 48 H 10.536135 10.232588 6.345081 9.104639 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760312 0.0623264 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3965891087 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3362 2944. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 2 cycles NFock= 2 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 0.000000462 -0.000002901 -0.000001950 2 9 0.000000313 -0.000002227 -0.000000677 3 9 -0.000000126 0.000001167 -0.000000184 4 8 -0.000000186 0.000001326 0.000000547 5 7 -0.000000045 -0.000001035 0.000002758 6 7 0.000000103 -0.000000161 -0.000001255 7 7 -0.000000221 0.000000262 0.000003441 8 7 -0.000000112 -0.000001125 0.000004837 9 7 -0.000000376 0.000002455 0.000000014 10 6 -0.000000004 0.000000005 0.000000104 11 6 0.000000123 -0.000000348 -0.000001561 12 6 0.000000086 -0.000001312 0.000001206 13 6 -0.000000042 0.000000331 -0.000000015 14 6 0.000000038 0.000001003 -0.000002645 15 6 0.000000202 -0.000000984 -0.000001529 16 6 0.000000098 -0.000000803 -0.000000411 17 6 -0.000000214 0.000001756 0.000000336 18 6 0.000000210 -0.000001037 -0.000001339 19 6 0.000000091 -0.000000554 -0.000000454 20 6 -0.000000270 0.000002064 0.000000258 21 6 0.000000012 -0.000001785 0.000003511 22 6 0.000000417 -0.000002563 -0.000001720 23 6 -0.000000096 0.000000895 -0.000000119 24 6 0.000000120 -0.000000318 -0.000001068 25 6 -0.000000361 0.000000183 0.000004778 26 6 0.000000131 -0.000001143 -0.000001210 27 6 -0.000000137 0.000001214 -0.000000644 28 6 0.000000068 -0.000000476 -0.000000713 29 6 -0.000000383 0.000001953 -0.000000517 30 6 -0.000000223 0.000001101 -0.000000463 31 6 0.000000169 0.000001979 -0.000000428 32 1 0.000000271 -0.000001288 -0.000001980 33 1 0.000000093 -0.000001399 0.000001332 34 1 0.000000240 -0.000002370 0.000000797 35 1 -0.000000098 0.000001921 -0.000002248 36 1 -0.000000014 0.000001431 -0.000002690 37 1 0.000000140 0.000000673 -0.000003797 38 1 -0.000000269 0.000001406 0.000001689 39 1 -0.000000349 0.000002657 0.000000600 40 1 0.000000221 -0.000001471 -0.000000759 41 1 -0.000000411 0.000003194 0.000000499 42 1 0.000000170 -0.000002892 0.000003146 43 1 0.000000513 -0.000003468 -0.000001851 44 1 -0.000000448 0.000001012 0.000005625 45 1 0.000000382 -0.000002334 -0.000001479 46 1 -0.000000170 0.000001875 -0.000000611 47 1 0.000000222 -0.000001055 -0.000001000 48 1 -0.000000339 0.000003185 -0.000000159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005625 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000034 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 Trust test= 0.00D+00 RLast= 1.63D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-1.62476756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231682D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006703 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 -0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 -0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 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2.10623 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 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0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000421 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.267845D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701440 2.561186 2 9 0 -3.564262 -1.136257 1.728165 3 9 0 -6.998743 -1.092900 -1.443889 4 8 0 -0.864811 0.296713 -1.249760 5 7 0 -2.135853 2.031927 0.742643 6 7 0 1.551012 -1.019922 0.226962 7 7 0 -1.833827 2.740122 -0.365753 8 7 0 -3.515627 3.729810 0.759712 9 7 0 8.659636 0.911040 -1.678073 10 6 0 -1.554957 -0.206897 -0.135102 11 6 0 -0.884072 -1.560093 0.255045 12 6 0 -1.434229 0.798754 1.032626 13 6 0 -3.029957 -0.450578 -0.476174 14 6 0 -0.801554 -2.504420 -0.945371 15 6 0 0.479736 -1.381728 0.865177 16 6 0 -3.962327 -0.899049 0.459816 17 6 0 -3.507839 -0.232078 -1.769783 18 6 0 2.650974 -0.965577 1.052783 19 6 0 -5.296984 -1.122437 0.166645 20 6 0 -4.838935 -0.442369 -2.115203 21 6 0 -3.140086 2.632450 1.397398 22 6 0 2.402166 -1.304332 2.359820 23 6 0 -5.712425 -0.884539 -1.134610 24 6 0 3.947825 -0.566673 0.488041 25 6 0 -2.691132 3.746051 -0.312381 26 6 0 5.110767 -0.517967 1.271242 27 6 0 4.033782 -0.223719 -0.869017 28 6 0 6.322874 -0.138979 0.720184 29 6 0 5.241031 0.156787 -1.431897 30 6 0 6.395006 0.201359 -0.638375 31 6 0 7.643397 0.592601 -1.211553 32 1 0 -1.525332 -2.012138 1.017947 33 1 0 -0.377077 1.029823 1.186976 34 1 0 -1.850436 0.392211 1.954298 35 1 0 -0.146625 -2.086761 -1.711475 36 1 0 -1.792544 -2.664986 -1.377566 37 1 0 -0.401316 -3.472366 -0.632981 38 1 0 -1.066609 1.250571 -1.305589 39 1 0 -2.801708 0.105689 -2.519919 40 1 0 -5.984017 -1.469483 0.929133 41 1 0 -5.197479 -0.269629 -3.123631 42 1 0 -3.552756 2.246342 2.319151 43 1 0 3.084785 -1.344114 3.196593 44 1 0 -2.712535 4.514133 -1.073409 45 1 0 5.075977 -0.779170 2.323650 46 1 0 3.135617 -0.260053 -1.474985 47 1 0 7.215961 -0.105183 1.334867 48 1 0 5.296475 0.420271 -2.482792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744353 4.675411 0.000000 4 O 4.596257 4.267138 6.292362 0.000000 5 N 5.057362 3.612339 6.180062 2.931925 0.000000 6 N 2.560017 5.332277 8.711796 3.122569 4.813801 7 N 5.913871 4.733414 6.521563 2.773213 1.349556 8 N 7.137557 4.961740 6.344011 4.780267 2.187893 9 N 9.346056 12.853698 15.787826 9.553844 11.120199 10 C 3.849592 2.893575 5.668574 1.404417 2.473905 11 C 2.830285 3.087578 6.363478 2.390091 3.835012 12 C 3.655280 2.960588 6.377719 2.405321 1.448130 13 C 5.008297 2.369546 4.135253 2.417588 2.906504 14 C 3.917907 4.080713 6.375426 2.818332 5.020775 15 C 1.747011 4.142333 7.832168 3.016277 4.302251 16 C 5.222216 1.350345 3.589080 3.734581 3.465057 17 C 6.249069 3.613359 3.610212 2.745111 3.649705 18 C 2.535367 6.254153 9.968281 4.388146 5.656406 19 C 6.530138 2.332566 2.343219 4.864601 4.502726 20 C 7.395749 4.108254 2.353428 4.133871 4.647158 21 C 5.939248 3.806899 6.069627 4.199998 1.340827 22 C 1.710503 6.002125 10.143471 5.124993 5.859992 23 C 7.489814 3.587959 1.339283 4.990789 4.982141 24 C 3.975889 7.635037 11.128190 5.189109 6.620323 25 C 7.055372 5.363126 6.576570 4.013983 2.087974 26 C 4.698443 8.709029 12.423474 6.536566 7.700316 27 C 4.972831 8.081358 11.081632 4.940854 6.763859 28 C 6.072931 9.988296 13.529917 7.465476 8.732892 29 C 6.289788 9.444105 12.303411 6.110161 7.916008 30 C 6.761423 10.323601 13.480225 7.286140 8.833671 31 C 8.185746 11.715055 14.740663 8.513438 10.075925 32 H 2.767331 2.329981 6.071561 3.302964 4.099145 33 H 3.258830 3.891392 7.434639 2.590949 2.072422 34 H 3.393705 2.307498 6.344942 3.353590 2.058698 35 H 4.382827 4.941136 6.928989 2.531782 5.190695 36 H 4.786431 3.888645 5.438783 3.106233 5.164701 37 H 3.829603 4.586572 7.060133 3.847233 5.932807 38 H 5.193138 4.597704 6.379748 0.976568 2.439068 39 H 6.457743 4.491118 4.495504 2.324083 3.846825 40 H 6.933460 2.569963 2.608202 5.837233 5.206056 41 H 8.351480 5.192145 2.596894 4.754382 5.442315 42 H 5.844886 3.433856 6.098018 4.874754 2.130485 43 H 2.445344 6.812437 11.102914 6.169414 6.683904 44 H 7.989815 6.364052 7.067365 4.607799 3.129210 45 H 4.428955 8.668093 12.652732 7.015678 7.900147 46 H 4.904737 7.477719 10.168572 4.045262 6.161123 47 H 6.771441 10.836559 14.517399 8.493568 9.611160 48 H 7.113937 9.933157 12.431468 6.284671 8.260773 6 7 8 9 10 6 N 0.000000 7 N 5.093759 0.000000 8 N 6.965243 2.252688 0.000000 9 N 7.608567 10.732218 12.732843 0.000000 10 C 3.230967 2.969157 4.488048 10.390787 0.000000 11 C 2.494436 4.447390 5.929827 10.046183 1.559949 12 C 3.587247 2.425707 3.605244 10.452110 1.545800 13 C 4.669457 3.409324 4.386221 11.829841 1.533406 14 C 3.018720 5.376501 7.009930 10.085451 2.550051 15 C 1.298405 4.884405 6.488595 8.867675 2.553579 16 C 5.519578 4.296003 4.660023 12.929073 2.574574 17 C 5.495422 3.688846 4.700528 12.221398 2.546873 18 C 1.376535 5.988146 7.756256 6.861726 4.435823 19 C 6.849030 5.215004 5.202813 14.224108 3.864199 20 C 6.830134 4.713756 5.236732 13.573290 3.841973 21 C 6.059384 2.196954 1.323584 12.314836 3.594868 22 C 2.313965 6.459876 7.932415 7.769709 4.804979 23 C 7.391193 5.364032 5.450376 14.493985 4.329291 24 C 2.453224 6.715010 8.616071 5.392295 5.549627 25 C 6.403216 1.322767 1.352568 11.778893 4.116810 26 C 3.743572 7.843614 9.629119 4.830630 6.819563 27 C 2.828295 6.592911 8.676217 4.831228 5.636748 28 C 4.877499 8.717813 10.571906 3.509220 7.924415 29 C 4.213394 7.606833 9.708177 3.509467 6.928160 30 C 5.069971 8.615877 10.612505 2.590978 7.976332 31 C 6.464264 9.754231 11.758052 1.162663 9.295572 32 H 3.327769 4.959211 6.082592 10.933758 2.142264 33 H 2.973316 2.730973 4.162088 9.480759 2.159807 34 H 4.067882 3.300848 3.916562 11.132157 2.193588 35 H 2.788845 5.287383 7.161664 9.302588 2.828823 36 H 4.057107 5.499151 6.959194 11.051078 2.764483 37 H 3.250473 6.381106 7.969308 10.119649 3.498866 38 H 3.788904 1.921114 4.050899 9.739295 1.932029 39 H 5.268637 3.538002 4.939627 11.520403 2.709142 40 H 7.581017 6.051577 5.757977 15.063233 4.726869 41 H 7.571760 5.289484 5.822756 13.982247 4.712028 42 H 6.410475 3.226026 2.152651 12.919108 4.004115 43 H 3.358015 7.318745 8.674590 7.741256 5.824144 44 H 7.105952 2.102384 2.149524 11.944629 4.950609 45 H 4.108459 8.207539 9.828146 5.631448 7.095226 46 H 2.446425 5.909892 8.071674 5.650441 4.878483 47 H 5.844300 9.637766 11.410739 3.492092 8.893827 48 H 4.842047 7.791327 9.955904 3.492746 7.269602 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870944 2.486006 0.000000 16 C 3.155085 3.098697 1.395176 3.813430 4.486560 17 C 3.570393 3.635377 1.396259 3.628659 4.915838 18 C 3.672381 4.449961 5.905583 4.275583 2.218705 19 C 4.435443 4.400202 2.450311 4.832737 5.824576 20 C 4.744294 4.800129 2.441083 4.681987 6.168738 21 C 4.896119 2.530898 3.609358 6.111033 5.431390 22 C 3.910863 4.571908 6.187060 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174599 6.526041 24 C 4.938461 5.579200 7.045042 5.325987 3.582483 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169017 6.680394 8.326427 6.619283 4.728363 27 C 5.218688 5.878848 7.078291 5.346766 4.120638 28 C 7.360434 7.819822 9.434183 7.689400 5.975593 29 C 6.581059 7.144585 8.348145 6.620541 5.505770 30 C 7.542274 8.027830 9.448876 7.694542 6.305335 31 C 8.916430 9.353189 10.749395 8.998866 7.715492 32 H 1.094339 2.812407 2.633393 2.149607 2.107381 33 H 2.798786 1.093063 3.463441 4.149452 2.579392 34 H 2.762754 1.089947 2.829974 4.230686 3.124540 35 H 2.165274 4.184999 3.537890 1.091003 2.743818 36 H 2.170606 4.234963 2.692081 1.092994 3.440917 37 H 2.162968 4.699322 4.008184 1.093023 2.718731 38 H 3.220052 2.409675 2.727008 3.781530 3.745986 39 H 3.761993 3.869227 2.130358 3.645886 4.943598 40 H 5.145099 5.084897 3.426300 5.607386 6.464666 41 H 5.629053 5.707711 3.426358 5.391035 7.026957 42 H 5.086389 2.870333 3.919252 6.387170 5.615864 43 H 4.944812 5.449414 7.188719 5.797051 3.496168 44 H 6.481072 4.457969 5.010569 7.275185 6.979247 45 H 6.356976 6.821976 8.582141 6.943224 4.859593 46 H 4.565195 5.319087 6.248858 4.562783 3.713249 47 H 8.300200 8.702542 10.410475 8.673890 6.872183 48 H 7.043917 7.602881 8.608970 6.935665 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640164 6.814387 0.000000 19 C 1.384617 2.782721 7.998743 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745213 4.286233 6.826487 4.501793 4.967793 22 C 6.654400 7.289136 1.372955 8.007498 8.555838 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917182 7.797220 1.469653 9.267075 9.165123 25 C 4.877416 4.314689 7.252669 5.542753 5.040446 26 C 9.117273 9.143846 2.509713 10.483645 10.510485 27 C 8.133857 7.595229 2.481094 9.430986 8.962472 28 C 10.316533 10.141574 3.778457 11.674533 11.520306 29 C 9.454901 8.764023 3.760549 10.735060 10.120850 30 C 10.473360 9.976687 4.270777 11.794199 11.348870 31 C 11.819954 11.195614 5.699072 13.126091 12.557721 32 H 2.736680 3.856213 4.305582 3.967574 4.822942 33 H 4.135616 4.487369 3.628874 5.466149 5.742814 34 H 2.891524 4.123772 4.787381 4.167560 5.117469 35 H 4.548048 3.839402 4.089589 5.566279 4.988466 36 H 3.347008 3.002518 5.342232 4.128577 3.842477 37 H 4.527357 4.630580 4.294446 5.489002 5.574077 38 H 4.015308 2.893670 4.928860 5.068995 4.213308 39 H 3.351918 1.084164 6.606327 3.866824 2.148129 40 H 2.152414 3.866107 8.650566 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676732 4.781627 7.099745 4.361683 5.342931 43 H 7.572966 8.328517 2.219775 8.915367 9.581944 44 H 5.763271 4.862505 7.957081 6.323609 5.493070 45 H 9.229256 9.525617 2.744173 10.600416 10.868409 46 H 7.384617 6.650052 2.668755 8.634085 8.002287 47 H 11.240554 11.164893 4.653918 12.608464 12.543413 48 H 9.804334 8.857194 4.628125 11.028185 10.178694 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039565 8.844991 0.000000 24 C 7.829418 2.537077 9.800738 0.000000 25 C 2.089262 7.654327 5.589870 7.957136 0.000000 26 C 8.832758 3.023225 11.093421 1.402929 9.031021 27 C 8.047280 3.775617 9.772195 1.402359 7.829010 28 C 9.883676 4.406632 12.200187 2.424391 9.869750 29 C 9.185691 4.956928 11.006859 2.425270 8.778117 30 C 10.048510 5.215271 12.166155 2.801318 9.758535 31 C 11.280564 6.619937 13.437480 4.229632 10.842290 32 H 4.931897 4.210328 4.841150 5.685563 6.023754 33 H 3.201079 3.814189 6.125397 4.662841 3.870506 34 H 2.644239 4.596448 5.107485 6.057162 4.134350 35 H 6.395064 4.866619 5.723307 4.890098 6.515649 36 H 6.130181 5.780574 4.312133 6.390246 6.560753 37 H 6.992287 4.638614 5.929280 5.349277 7.579683 38 H 3.676280 5.656427 5.115812 5.627081 3.138942 39 H 4.673799 7.271886 3.372226 7.419979 4.258836 40 H 5.013290 8.508949 2.162165 9.982541 6.291761 41 H 5.752794 9.428333 2.144642 9.837123 5.505506 42 H 1.081205 6.933256 5.137612 8.217344 3.149046 43 H 7.602576 1.080620 9.816386 2.947119 8.460726 44 H 3.135031 8.473592 6.176467 8.521332 1.081467 45 H 8.944315 2.725136 11.329620 2.165027 9.367724 46 H 7.483422 4.041559 8.876581 2.146431 7.165998 47 H 10.711967 5.065679 13.185177 3.407462 10.756204 48 H 9.545950 5.899337 11.167633 3.408631 8.920390 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451500 1.428315 32 H 6.806946 6.137005 8.074140 7.515959 8.388965 33 H 5.702560 5.025352 6.817136 6.259699 7.062533 34 H 7.053605 6.555495 8.283007 7.861975 8.645560 35 H 6.244829 4.653651 7.180616 5.842816 7.012844 36 H 7.699453 6.337546 8.754501 7.578689 8.706223 37 H 6.537400 5.502682 7.626091 6.756115 7.725690 38 H 6.922988 5.327112 7.787110 6.403018 7.564504 39 H 8.795971 7.039738 9.685873 8.116160 9.387700 40 H 11.140766 10.253857 12.380367 11.585375 12.589242 41 H 11.208770 9.502714 12.145391 10.583302 11.865245 42 H 9.154024 8.591926 10.284675 9.786076 10.577660 43 H 2.914464 4.322622 4.250903 5.322125 5.296511 44 H 9.592886 8.246321 10.320225 9.076022 10.086455 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382847 3.255855 0.000000 34 H 10.009778 2.600643 1.779359 0.000000 35 H 8.253081 3.058782 4.262303 4.741958 0.000000 36 H 9.983808 2.497217 4.715086 4.522292 1.776201 37 H 9.031949 2.474114 4.856186 4.871234 1.774238 38 H 8.735330 4.031689 2.595586 3.460929 3.485527 39 H 10.537985 4.316344 4.524813 4.583190 3.536931 40 H 13.947801 4.492464 6.144167 4.647941 6.436536 41 H 13.011056 5.802902 6.595922 6.117687 5.550430 42 H 11.855572 4.892671 3.584226 2.543386 6.828137 43 H 6.630503 5.142561 4.653883 5.377223 5.923062 44 H 11.074422 6.955245 4.764884 5.186566 7.110753 45 H 4.579417 6.841225 5.856644 7.034469 6.728120 46 H 4.595269 5.568569 4.592259 6.086556 3.763761 47 H 2.674670 8.952493 7.678824 9.101135 8.210635 48 H 2.674656 8.044181 6.784390 8.412307 6.042142 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982933 4.816758 0.000000 39 H 3.162282 4.703711 2.407472 0.000000 40 H 4.931383 6.133376 6.047609 4.950174 0.000000 41 H 4.514428 6.282042 4.762391 2.499010 4.299208 42 H 6.394154 7.165911 4.506798 5.344442 4.653013 43 H 6.815861 5.598927 6.651023 8.332541 9.348810 44 H 7.244214 8.325856 3.662487 4.640551 7.107491 45 H 8.026947 6.782013 7.417721 9.289836 11.168916 46 H 5.484521 4.851579 4.468712 6.039659 9.508430 47 H 9.750028 8.557643 8.798355 10.735806 13.276497 48 H 7.809900 7.144176 6.524113 8.104376 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217644 0.000000 43 H 10.473569 7.597251 0.000000 44 H 5.767385 4.166331 9.282289 0.000000 45 H 11.639433 9.143783 2.246339 10.010993 0.000000 46 H 8.494623 8.087758 4.795979 7.560092 4.296988 47 H 13.190858 11.066335 4.697616 11.212177 2.451833 48 H 10.536115 10.232404 6.345080 9.104412 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623270 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3979093255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000000 0.000003 0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2625 177. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000547 -0.000002948 -0.000001792 2 9 0.000000364 -0.000002226 -0.000000789 3 9 -0.000000132 0.000001154 -0.000000209 4 8 -0.000000168 0.000001488 0.000000570 5 7 -0.000000141 -0.000000849 0.000002497 6 7 0.000000142 -0.000000197 -0.000001375 7 7 -0.000000216 0.000000249 0.000003584 8 7 -0.000000514 -0.000001064 0.000005003 9 7 -0.000000104 0.000002512 -0.000000130 10 6 -0.000000138 0.000000181 0.000000023 11 6 0.000000146 -0.000000454 -0.000001528 12 6 0.000000019 -0.000001330 0.000001302 13 6 0.000000012 0.000000240 0.000000224 14 6 0.000000028 0.000001054 -0.000002615 15 6 0.000000125 -0.000000952 -0.000001538 16 6 0.000000178 -0.000000789 -0.000000445 17 6 -0.000000263 0.000001761 0.000000257 18 6 0.000000276 -0.000001076 -0.000001378 19 6 0.000000121 -0.000000589 -0.000000413 20 6 -0.000000181 0.000002122 0.000000191 21 6 0.000000140 -0.000001959 0.000003704 22 6 0.000000288 -0.000002499 -0.000001714 23 6 -0.000000175 0.000000866 -0.000000071 24 6 0.000000014 -0.000000296 -0.000001137 25 6 0.000000086 -0.000000014 0.000004552 26 6 0.000000304 -0.000001141 -0.000001059 27 6 -0.000000013 0.000001263 -0.000000695 28 6 0.000000293 -0.000000336 -0.000001089 29 6 -0.000000056 0.000001978 -0.000000455 30 6 -0.000000066 0.000001156 -0.000000568 31 6 -0.000000763 0.000001690 0.000000036 32 1 0.000000229 -0.000001248 -0.000002001 33 1 0.000000057 -0.000001401 0.000001324 34 1 0.000000269 -0.000002356 0.000000799 35 1 -0.000000103 0.000001889 -0.000002265 36 1 -0.000000009 0.000001429 -0.000002689 37 1 0.000000134 0.000000676 -0.000003788 38 1 -0.000000238 0.000001332 0.000001669 39 1 -0.000000409 0.000002681 0.000000600 40 1 0.000000205 -0.000001484 -0.000000762 41 1 -0.000000410 0.000003201 0.000000491 42 1 0.000000187 -0.000002915 0.000003113 43 1 0.000000455 -0.000003482 -0.000001826 44 1 -0.000000466 0.000001055 0.000005611 45 1 0.000000402 -0.000002284 -0.000001515 46 1 -0.000000186 0.000001856 -0.000000648 47 1 0.000000125 -0.000001071 -0.000000976 48 1 -0.000000396 0.000003128 -0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005611 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000433 RMS 0.000000070 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.32D-11 DEPred=-1.27D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-6.18908432D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.25481 0.74519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004329 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 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D78 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 -0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13858 -0.00000 -0.00001 -0.00000 -0.00001 3.13857 D87 -3.14017 0.00000 0.00001 -0.00000 0.00000 -3.14017 D88 -0.00191 0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11888 -0.00000 -0.00004 -0.00001 -0.00005 -3.11893 D90 0.02296 -0.00000 -0.00005 -0.00001 -0.00005 0.02291 D91 0.02157 -0.00000 -0.00005 -0.00001 -0.00006 0.02151 D92 -3.11978 -0.00000 -0.00005 -0.00001 -0.00006 -3.11984 D93 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D94 0.00155 0.00000 -0.00000 0.00000 0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 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 0.000043 0.000004 NO Predicted change in Energy=-3.097105D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701415 2.561184 2 9 0 -3.564263 -1.136283 1.728152 3 9 0 -6.998736 -1.092908 -1.443911 4 8 0 -0.864812 0.296739 -1.249746 5 7 0 -2.135872 2.031925 0.742668 6 7 0 1.551017 -1.019916 0.226956 7 7 0 -1.833845 2.740134 -0.365718 8 7 0 -3.515658 3.729798 0.759748 9 7 0 8.659657 0.910979 -1.678089 10 6 0 -1.554960 -0.206886 -0.135096 11 6 0 -0.884068 -1.560083 0.255040 12 6 0 -1.434243 0.798754 1.032643 13 6 0 -3.029956 -0.450573 -0.476176 14 6 0 -0.801547 -2.504399 -0.945383 15 6 0 0.479740 -1.381716 0.865172 16 6 0 -3.962326 -0.899062 0.459805 17 6 0 -3.507836 -0.232059 -1.769784 18 6 0 2.650978 -0.965565 1.052778 19 6 0 -5.296982 -1.122455 0.166627 20 6 0 -4.838930 -0.442354 -2.115211 21 6 0 -3.140113 2.632434 1.397424 22 6 0 2.402167 -1.304309 2.359818 23 6 0 -5.712420 -0.884543 -1.134626 24 6 0 3.947831 -0.566671 0.488034 25 6 0 -2.691156 3.746057 -0.312341 26 6 0 5.110760 -0.517901 1.271253 27 6 0 4.033806 -0.223795 -0.869042 28 6 0 6.322871 -0.138929 0.720192 29 6 0 5.241058 0.156696 -1.431924 30 6 0 6.395020 0.201330 -0.638386 31 6 0 7.643415 0.592554 -1.211567 32 1 0 -1.525326 -2.012136 1.017938 33 1 0 -0.377093 1.029828 1.186999 34 1 0 -1.850451 0.392199 1.954309 35 1 0 -0.146621 -2.086732 -1.711486 36 1 0 -1.792537 -2.664967 -1.377579 37 1 0 -0.401304 -3.472346 -0.633001 38 1 0 -1.066615 1.250597 -1.305566 39 1 0 -2.801706 0.105723 -2.519914 40 1 0 -5.984014 -1.469516 0.929109 41 1 0 -5.197472 -0.269603 -3.123637 42 1 0 -3.552786 2.246313 2.319170 43 1 0 3.084784 -1.344090 3.196591 44 1 0 -2.712560 4.514146 -1.073361 45 1 0 5.075955 -0.779037 2.323676 46 1 0 3.135652 -0.260176 -1.475023 47 1 0 7.215947 -0.105083 1.334888 48 1 0 5.296516 0.420119 -2.482834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744354 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057344 3.612343 6.180061 2.931924 0.000000 6 N 2.560017 5.332281 8.711797 3.122573 4.813818 7 N 5.913850 4.733418 6.521565 2.773213 1.349556 8 N 7.137539 4.961745 6.344008 4.780266 2.187893 9 N 9.346056 12.853714 15.787833 9.553862 11.120253 10 C 3.849583 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655263 2.960589 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917915 4.080702 6.375420 2.818336 5.020775 15 C 1.747011 4.142334 7.832169 3.016274 4.302253 16 C 5.222214 1.350345 3.589080 3.734581 3.465058 17 C 6.249066 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254158 9.968282 4.388144 5.656416 19 C 6.530138 2.332566 2.343219 4.864602 4.502727 20 C 7.395748 4.108254 2.353428 4.133872 4.647156 21 C 5.939231 3.806904 6.069624 4.199997 1.340827 22 C 1.710502 6.002126 10.143471 5.124984 5.859986 23 C 7.489814 3.587959 1.339283 4.990790 4.982140 24 C 3.975889 7.635045 11.128192 5.189113 6.620347 25 C 7.055352 5.363131 6.576570 4.013983 2.087973 26 C 4.698443 8.709028 12.423471 6.536554 7.700304 27 C 4.972832 8.081380 11.081643 4.940886 6.763935 28 C 6.072931 9.988299 13.529916 7.465471 8.732894 29 C 6.289789 9.444128 12.303423 6.110193 7.916087 30 C 6.761423 10.323615 13.480230 7.286153 8.833714 31 C 8.185746 11.715070 14.740670 8.513454 10.075975 32 H 2.767333 2.329975 6.071564 3.302964 4.099143 33 H 3.258808 3.891392 7.434639 2.590949 2.072422 34 H 3.393691 2.307499 6.344941 3.353590 2.058698 35 H 4.382834 4.941128 6.928980 2.531786 5.190697 36 H 4.786437 3.888631 5.438775 3.106239 5.164700 37 H 3.829617 4.586561 7.060128 3.847235 5.932807 38 H 5.193122 4.597705 6.379750 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846821 40 H 6.933460 2.569963 2.608202 5.837233 5.206059 41 H 8.351479 5.192145 2.596894 4.754383 5.442311 42 H 5.844871 3.433860 6.098012 4.874752 2.130485 43 H 2.445343 6.812439 11.102915 6.169404 6.683896 44 H 7.989794 6.364057 7.067366 4.607798 3.129209 45 H 4.428954 8.668082 12.652723 7.015651 7.900098 46 H 4.904739 7.477750 10.168590 4.045320 6.161237 47 H 6.771441 10.836556 14.517393 8.493554 9.611141 48 H 7.113938 9.933187 12.431486 6.284719 8.260883 6 7 8 9 10 6 N 0.000000 7 N 5.093774 0.000000 8 N 6.965260 2.252688 0.000000 9 N 7.608568 10.732274 12.732913 0.000000 10 C 3.230974 2.969157 4.488047 10.390806 0.000000 11 C 2.494436 4.447390 5.929826 10.046184 1.559950 12 C 3.587265 2.425707 3.605244 10.452151 1.545800 13 C 4.669461 3.409324 4.386219 11.829855 1.533406 14 C 3.018713 5.376503 7.009928 10.085438 2.550052 15 C 1.298405 4.884405 6.488597 8.867676 2.553579 16 C 5.519581 4.296006 4.660024 12.929087 2.574573 17 C 5.495424 3.688845 4.700521 12.221409 2.546873 18 C 1.376535 5.988153 7.756269 6.861726 4.435826 19 C 6.849032 5.215007 5.202813 14.224120 3.864199 20 C 6.830135 4.713756 5.236725 13.573299 3.841973 21 C 6.059403 2.196954 1.323584 12.314900 3.594867 22 C 2.313965 6.459866 7.932409 7.769709 4.804975 23 C 7.391195 5.364033 5.450373 14.493994 4.329291 24 C 2.453225 6.715030 8.616099 5.392294 5.549635 25 C 6.403232 1.322767 1.352568 11.778960 4.116809 26 C 3.743573 7.843596 9.629105 4.830630 6.819557 27 C 2.828296 6.592992 8.676305 4.831228 5.636778 28 C 4.877500 8.717810 10.571909 3.509220 7.924415 29 C 4.213395 7.606918 9.708273 3.509467 6.928190 30 C 5.069972 8.615921 10.612559 2.590977 7.976348 31 C 6.464265 9.754282 11.758116 1.162663 9.295590 32 H 3.327769 4.959210 6.082589 10.933757 2.142264 33 H 2.973339 2.730971 4.162088 9.480807 2.159808 34 H 4.067900 3.300848 3.916562 11.132197 2.193589 35 H 2.788840 5.287386 7.161664 9.302576 2.828824 36 H 4.057102 5.499154 6.959191 11.051066 2.764484 37 H 3.250461 6.381107 7.969306 10.119623 3.498866 38 H 3.788912 1.921113 4.050898 9.739326 1.932029 39 H 5.268639 3.537999 4.939618 11.520414 2.709143 40 H 7.581020 6.051581 5.757980 15.063245 4.726869 41 H 7.571761 5.289483 5.822748 13.982254 4.712028 42 H 6.410493 3.226026 2.152651 12.919170 4.004113 43 H 3.358015 7.318733 8.674583 7.741256 5.824139 44 H 7.105966 2.102384 2.149524 11.944699 4.950608 45 H 4.108460 8.207481 9.828087 5.631447 7.095206 46 H 2.446426 5.910018 8.071804 5.650440 4.878532 47 H 5.844301 9.637741 11.410716 3.492093 8.893819 48 H 4.842047 7.791450 9.956040 3.492746 7.269645 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813422 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672382 4.449972 5.905585 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800128 2.441083 4.681985 6.168738 21 C 4.896119 2.530898 3.609355 6.111031 5.431393 22 C 3.910863 4.571904 6.187058 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174594 6.526042 24 C 4.938462 5.579221 7.045048 5.325981 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680387 8.326422 6.619292 4.728364 27 C 5.218689 5.878909 7.078313 5.346740 4.120639 28 C 7.360436 7.819826 9.434182 7.689404 5.975594 29 C 6.581060 7.144646 8.348168 6.620516 5.505771 30 C 7.542275 8.027864 9.448887 7.694531 6.305336 31 C 8.916431 9.353227 10.749408 8.998854 7.715493 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149455 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185002 3.537885 1.091003 2.743819 36 H 2.170606 4.234962 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718731 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761996 3.869226 2.130359 3.645891 4.943599 40 H 5.145097 5.084898 3.426300 5.607376 6.464666 41 H 5.629054 5.707710 3.426358 5.391035 7.026958 42 H 5.086388 2.870333 3.919248 6.387167 5.615868 43 H 4.944812 5.449409 7.188716 5.797055 3.496168 44 H 6.481071 4.457969 5.010569 7.275186 6.979246 45 H 6.356978 6.821940 8.582125 6.943246 4.859594 46 H 4.565196 5.319178 6.248893 4.562739 3.713251 47 H 8.300201 8.702531 10.410468 8.673902 6.872184 48 H 7.043917 7.602964 8.609003 6.935628 6.136537 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814388 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745214 4.286228 6.826500 4.501793 4.967787 22 C 6.654401 7.289134 1.372955 8.007499 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917188 7.797223 1.469654 9.267080 9.165125 25 C 4.877418 4.314685 7.252677 5.542756 5.040443 26 C 9.117270 9.143840 2.509713 10.483642 10.510479 27 C 8.133877 7.595247 2.481094 9.431002 8.962486 28 C 10.316534 10.141571 3.778457 11.674533 11.520303 29 C 9.454922 8.764042 3.760549 10.735077 10.120865 30 C 10.473371 9.976695 4.270777 11.794209 11.348876 31 C 11.819967 11.195624 5.699072 13.126102 12.557729 32 H 2.736679 3.856218 4.305583 3.967574 4.822946 33 H 4.135616 4.487369 3.628887 5.466149 5.742813 34 H 2.891524 4.123771 4.787394 4.167559 5.117467 35 H 4.548041 3.839399 4.089588 5.566270 4.988461 36 H 3.346997 3.002519 5.342230 4.128565 3.842476 37 H 4.527350 4.630581 4.294442 5.488994 5.574076 38 H 4.015310 2.893670 4.928860 5.068997 4.213309 39 H 3.351918 1.084164 6.606326 3.866824 2.148128 40 H 2.152414 3.866107 8.650569 1.083440 3.410888 41 H 3.842247 2.165456 8.917678 3.400456 1.084122 42 H 3.676730 4.781621 7.099760 4.361681 5.342924 43 H 7.572966 8.328514 2.219775 8.915369 9.581942 44 H 5.763274 4.862502 7.957087 6.323612 5.493068 45 H 9.229244 9.525601 2.744174 10.600406 10.868396 46 H 7.384647 6.650083 2.668756 8.634109 8.002311 47 H 11.240549 11.164884 4.653918 12.608459 12.543404 48 H 9.804362 8.857223 4.628126 11.028208 10.178717 21 22 23 24 25 21 C 0.000000 22 C 6.865932 0.000000 23 C 5.039561 8.844991 0.000000 24 C 7.829446 2.537077 9.800742 0.000000 25 C 2.089262 7.654317 5.589870 7.957159 0.000000 26 C 8.832747 3.023224 11.093417 1.402929 9.031002 27 C 8.047361 3.775618 9.772208 1.402359 7.829097 28 C 9.883681 4.406632 12.200186 2.424391 9.869748 29 C 9.185778 4.956929 11.006873 2.425270 8.778212 30 C 10.048559 5.215271 12.166162 2.801318 9.758586 31 C 11.280621 6.619937 13.437488 4.229632 10.842350 32 H 4.931894 4.210328 4.841152 5.685563 6.023752 33 H 3.201079 3.814182 6.125396 4.662867 3.870505 34 H 2.644239 4.596449 5.107484 6.057184 4.134350 35 H 6.395065 4.866623 5.723299 4.890093 6.515650 36 H 6.130177 5.780576 4.312125 6.390242 6.560753 37 H 6.992285 4.638620 5.929276 5.349266 7.579683 38 H 3.676279 5.656415 5.115814 5.627090 3.138941 39 H 4.673792 7.271882 3.372226 7.419982 4.258830 40 H 5.013292 8.508951 2.162165 9.982546 6.291765 41 H 5.752786 9.428331 2.144642 9.837124 5.505501 42 H 1.081205 6.933256 5.137606 8.217372 3.149046 43 H 7.602571 1.080620 9.816386 2.947119 8.460714 44 H 3.135031 8.473581 6.176468 8.521354 1.081467 45 H 8.944264 2.725135 11.329609 2.165027 9.367662 46 H 7.483540 4.041561 8.876603 2.146432 7.166130 47 H 10.711950 5.065679 13.185171 3.407463 10.756176 48 H 9.546070 5.899337 11.167654 3.408631 8.920528 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451499 1.428315 32 H 6.806948 6.137003 8.074141 7.515957 8.388965 33 H 5.702551 5.025426 6.817141 6.259772 7.062574 34 H 7.053602 6.555550 8.283015 7.862032 8.645594 35 H 6.244838 4.653624 7.180621 5.842791 7.012834 36 H 7.699461 6.337524 8.754505 7.578667 8.706214 37 H 6.537413 5.502636 7.626096 6.756070 7.725668 38 H 6.922972 5.327164 7.787103 6.403072 7.564528 39 H 8.795963 7.039758 9.685868 8.116180 9.387708 40 H 11.140765 10.253872 12.380369 11.585391 12.589252 41 H 11.208763 9.502726 12.145386 10.583315 11.865249 42 H 9.154017 8.592003 10.284683 9.786159 10.577710 43 H 2.914463 4.322623 4.250902 5.322126 5.296512 44 H 9.592864 8.246411 10.320221 9.076122 10.086506 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382892 3.255851 0.000000 34 H 10.009816 2.600639 1.779359 0.000000 35 H 8.253069 3.058782 4.262309 4.741960 0.000000 36 H 9.983797 2.497216 4.715088 4.522289 1.776201 37 H 9.031925 2.474114 4.856188 4.871233 1.774238 38 H 8.735358 4.031689 2.595585 3.460929 3.485531 39 H 10.537995 4.316349 4.524812 4.583189 3.536933 40 H 13.947812 4.492463 6.144167 4.647941 6.436525 41 H 13.011062 5.802906 6.595921 6.117685 5.550427 42 H 11.855629 4.892667 3.584226 2.543385 6.828136 43 H 6.630503 5.142561 4.653874 5.377222 5.923066 44 H 11.074485 6.955243 4.764883 5.186565 7.110756 45 H 4.579416 6.841228 5.856600 7.034439 6.728142 46 H 4.595268 5.568566 4.592368 6.086635 3.763713 47 H 2.674670 8.952495 7.678811 9.101129 8.210647 48 H 2.674656 8.044178 6.784487 8.412381 6.042104 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982938 4.816760 0.000000 39 H 3.162290 4.703717 2.407472 0.000000 40 H 4.931368 6.133365 6.047612 4.950174 0.000000 41 H 4.514430 6.282043 4.762392 2.499009 4.299208 42 H 6.394147 7.165907 4.506796 5.344435 4.653013 43 H 6.815864 5.598934 6.651010 8.332536 9.348813 44 H 7.244216 8.325856 3.662486 4.640545 7.107496 45 H 8.026967 6.782052 7.417680 9.289818 11.168908 46 H 5.484483 4.851504 4.468802 6.039693 9.508452 47 H 9.750039 8.557661 8.798334 10.735795 13.276494 48 H 7.809867 7.144111 6.524193 8.104408 11.935763 41 42 43 44 45 41 H 0.000000 42 H 6.217635 0.000000 43 H 10.473566 7.597250 0.000000 44 H 5.767381 4.166331 9.282275 0.000000 45 H 11.639419 9.143738 2.246337 10.010925 0.000000 46 H 8.494644 8.087867 4.795981 7.560229 4.296988 47 H 13.190849 11.066322 4.697614 11.212145 2.451832 48 H 10.536135 10.232516 6.345081 9.104558 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972043601 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3401. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3111 1660. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3401. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3365 2804. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000466 -0.000002881 -0.000001982 2 9 0.000000317 -0.000002234 -0.000000690 3 9 -0.000000075 0.000001168 -0.000000175 4 8 -0.000000185 0.000001339 0.000000560 5 7 0.000000224 -0.000001245 0.000002602 6 7 -0.000000004 -0.000000184 -0.000001281 7 7 -0.000000267 0.000000338 0.000003436 8 7 0.000000038 -0.000001075 0.000004547 9 7 -0.000000179 0.000002513 -0.000000077 10 6 0.000000065 0.000000065 0.000000024 11 6 0.000000244 -0.000000402 -0.000001482 12 6 0.000000086 -0.000001297 0.000001203 13 6 0.000000045 0.000000338 0.000000051 14 6 0.000000033 0.000001012 -0.000002631 15 6 0.000000148 -0.000000986 -0.000001533 16 6 0.000000055 -0.000000846 -0.000000271 17 6 -0.000000370 0.000001772 0.000000146 18 6 0.000000278 -0.000001066 -0.000001281 19 6 0.000000048 -0.000000556 -0.000000502 20 6 -0.000000270 0.000002054 0.000000318 21 6 -0.000000186 -0.000001571 0.000003526 22 6 0.000000398 -0.000002538 -0.000001720 23 6 -0.000000075 0.000000915 -0.000000193 24 6 0.000000116 -0.000000323 -0.000001025 25 6 -0.000000515 0.000000178 0.000005030 26 6 0.000000304 -0.000001130 -0.000001201 27 6 -0.000000097 0.000001272 -0.000000717 28 6 0.000000113 -0.000000400 -0.000001099 29 6 -0.000000008 0.000002019 -0.000000369 30 6 0.000000058 0.000001168 -0.000000539 31 6 -0.000000673 0.000001718 -0.000000051 32 1 0.000000248 -0.000001274 -0.000001988 33 1 0.000000101 -0.000001399 0.000001332 34 1 0.000000205 -0.000002390 0.000000848 35 1 -0.000000093 0.000001925 -0.000002266 36 1 -0.000000035 0.000001428 -0.000002700 37 1 0.000000137 0.000000676 -0.000003799 38 1 -0.000000285 0.000001395 0.000001700 39 1 -0.000000330 0.000002671 0.000000617 40 1 0.000000222 -0.000001476 -0.000000746 41 1 -0.000000390 0.000003189 0.000000532 42 1 0.000000135 -0.000002981 0.000003265 43 1 0.000000520 -0.000003462 -0.000001848 44 1 -0.000000423 0.000000958 0.000005657 45 1 0.000000345 -0.000002370 -0.000001483 46 1 -0.000000221 0.000001896 -0.000000636 47 1 0.000000136 -0.000001102 -0.000001011 48 1 -0.000000403 0.000003180 -0.000000099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005657 RMS 0.000001528 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 0.000000061 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= 6.82D-12 DEPred=-3.10D-11 R=-2.20D-01 Trust test=-2.20D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-5.89431736D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38423 0.61577 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 0.00000 -0.00000 0.00000 0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 -0.00000 0.00000 -0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 0.00000 0.00000 0.00000 0.00000 2.04860 R47 2.65015 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 -0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 -0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 -0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 0.00000 -0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.73050 D7 1.39076 0.00000 -0.00000 0.00000 0.00000 1.39077 D8 3.10535 -0.00000 0.00000 -0.00000 -0.00000 3.10535 D9 0.00011 0.00000 0.00000 -0.00000 0.00000 0.00011 D10 -0.98479 0.00000 0.00000 -0.00000 -0.00000 -0.98479 D11 1.10153 -0.00000 0.00000 -0.00000 -0.00000 1.10153 D12 -3.12226 0.00000 0.00000 -0.00000 -0.00000 -3.12226 D13 2.11189 0.00000 0.00000 -0.00001 -0.00000 2.11189 D14 -2.08498 -0.00000 0.00000 -0.00001 -0.00000 -2.08498 D15 -0.02558 0.00000 0.00000 -0.00001 -0.00000 -0.02558 D16 -0.00528 0.00000 -0.00000 0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 0.00000 -0.00000 -0.00000 -3.13948 D18 -3.10569 0.00000 -0.00000 0.00000 0.00000 -3.10569 D19 0.04329 0.00000 -0.00000 0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 -0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 0.00000 -0.00000 0.00000 -3.13755 D24 0.00515 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.11721 D61 1.06340 -0.00000 0.00000 -0.00000 -0.00000 1.06340 D62 -1.02533 0.00000 0.00000 -0.00000 -0.00000 -1.02533 D63 1.91790 0.00000 0.00001 -0.00001 -0.00000 1.91790 D64 -1.25099 0.00000 0.00001 -0.00001 -0.00000 -1.25100 D65 -2.18513 0.00000 0.00001 -0.00001 -0.00000 -2.18513 D66 0.92916 0.00000 0.00001 -0.00001 -0.00000 0.92916 D67 -0.12000 0.00000 0.00001 -0.00001 -0.00000 -0.12001 D68 2.99429 0.00000 0.00001 -0.00001 -0.00000 2.99428 D69 -0.00178 0.00000 -0.00000 0.00000 0.00000 -0.00178 D70 3.14072 0.00000 -0.00000 0.00000 0.00000 3.14072 D71 3.13600 -0.00000 -0.00000 0.00000 0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 -0.00000 -0.00000 0.00385 D76 -3.12943 0.00000 0.00000 -0.00000 -0.00000 -3.12943 D77 -3.13861 0.00000 0.00000 -0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 0.00000 -0.00000 -0.00000 0.00301 D79 0.00209 0.00000 0.00000 -0.00000 -0.00000 0.00209 D80 -3.13948 0.00000 0.00000 -0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 -0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 0.00000 0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 0.00000 0.00000 0.00032 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11893 0.00000 0.00003 0.00001 0.00004 -3.11889 D90 0.02291 0.00000 0.00003 0.00001 0.00004 0.02295 D91 0.02151 0.00000 0.00003 0.00001 0.00004 0.02155 D92 -3.11984 0.00000 0.00004 0.00001 0.00004 -3.11980 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 -0.00000 -0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.14143 D115 3.14042 -0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-2.313007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701396 2.561196 2 9 0 -3.564267 -1.136285 1.728151 3 9 0 -6.998729 -1.092920 -1.443924 4 8 0 -0.864809 0.296740 -1.249739 5 7 0 -2.135879 2.031928 0.742666 6 7 0 1.551019 -1.019914 0.226962 7 7 0 -1.833845 2.740137 -0.365718 8 7 0 -3.515670 3.729798 0.759733 9 7 0 8.659655 0.910969 -1.678102 10 6 0 -1.554960 -0.206884 -0.135091 11 6 0 -0.884067 -1.560079 0.255051 12 6 0 -1.434249 0.798758 1.032647 13 6 0 -3.029954 -0.450574 -0.476175 14 6 0 -0.801545 -2.504400 -0.945369 15 6 0 0.479741 -1.381708 0.865182 16 6 0 -3.962326 -0.899065 0.459802 17 6 0 -3.507830 -0.232061 -1.769785 18 6 0 2.650980 -0.965559 1.052783 19 6 0 -5.296980 -1.122462 0.166620 20 6 0 -4.838923 -0.442360 -2.115216 21 6 0 -3.140126 2.632435 1.397414 22 6 0 2.402170 -1.304293 2.359825 23 6 0 -5.712415 -0.884552 -1.134635 24 6 0 3.947833 -0.566670 0.488035 25 6 0 -2.691159 3.746057 -0.312349 26 6 0 5.110772 -0.517941 1.271241 27 6 0 4.033797 -0.223757 -0.869032 28 6 0 6.322882 -0.138971 0.720176 29 6 0 5.241048 0.156731 -1.431918 30 6 0 6.395020 0.201325 -0.638392 31 6 0 7.643414 0.592546 -1.211577 32 1 0 -1.525325 -2.012130 1.017950 33 1 0 -0.377100 1.029834 1.187008 34 1 0 -1.850461 0.392205 1.954312 35 1 0 -0.146620 -2.086735 -1.711473 36 1 0 -1.792535 -2.664972 -1.377563 37 1 0 -0.401300 -3.472345 -0.632983 38 1 0 -1.066611 1.250598 -1.305561 39 1 0 -2.801699 0.105722 -2.519913 40 1 0 -5.984015 -1.469524 0.929100 41 1 0 -5.197462 -0.269610 -3.123644 42 1 0 -3.552806 2.246314 2.319157 43 1 0 3.084787 -1.344066 3.196599 44 1 0 -2.712559 4.514145 -1.073370 45 1 0 5.075976 -0.779110 2.323656 46 1 0 3.135635 -0.260109 -1.475004 47 1 0 7.215966 -0.105157 1.334862 48 1 0 5.296498 0.420183 -2.482821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596240 4.267138 6.292363 0.000000 5 N 5.057341 3.612346 6.180062 2.931923 0.000000 6 N 2.560017 5.332284 8.711795 3.122570 4.813824 7 N 5.913844 4.733423 6.521570 2.773213 1.349556 8 N 7.137539 4.961749 6.344006 4.780264 2.187893 9 N 9.346055 12.853718 15.787824 9.553857 11.120261 10 C 3.849582 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835012 12 C 3.655261 2.960590 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417589 2.906504 14 C 3.917916 4.080696 6.375415 2.818338 5.020775 15 C 1.747011 4.142336 7.832169 3.016271 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249067 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254163 9.968282 4.388140 5.656423 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395750 4.108254 2.353428 4.133873 4.647154 21 C 5.939232 3.806906 6.069620 4.199995 1.340827 22 C 1.710502 6.002133 10.143474 5.124979 5.859988 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635050 11.128190 5.189110 6.620355 25 C 7.055348 5.363135 6.576574 4.013981 2.087973 26 C 4.698443 8.709042 12.423474 6.536559 7.700335 27 C 4.972832 8.081376 11.081632 4.940870 6.763918 28 C 6.072932 9.988311 13.529917 7.465474 8.732923 29 C 6.289788 9.444125 12.303410 6.110178 7.916074 30 C 6.761423 10.323620 13.480224 7.286148 8.833723 31 C 8.185746 11.715074 14.740662 8.513449 10.075984 32 H 2.767335 2.329973 6.071567 3.302965 4.099141 33 H 3.258802 3.891393 7.434639 2.590950 2.072422 34 H 3.393694 2.307500 6.344940 3.353590 2.058699 35 H 4.382836 4.941122 6.928971 2.531787 5.190697 36 H 4.786439 3.888622 5.438768 3.106244 5.164700 37 H 3.829620 4.586555 7.060124 3.847237 5.932807 38 H 5.193115 4.597706 6.379752 0.976568 2.439066 39 H 6.457739 4.491118 4.495504 2.324085 3.846818 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351481 5.192145 2.596894 4.754383 5.442309 42 H 5.844875 3.433860 6.098004 4.874750 2.130485 43 H 2.445343 6.812446 11.102919 6.169398 6.683896 44 H 7.989788 6.364062 7.067372 4.607797 3.129209 45 H 4.428955 8.668103 12.652732 7.015663 7.900147 46 H 4.904739 7.477738 10.168572 4.045290 6.161197 47 H 6.771441 10.836573 14.517399 8.493562 9.611182 48 H 7.113938 9.933178 12.431467 6.284698 8.260854 6 7 8 9 10 6 N 0.000000 7 N 5.093775 0.000000 8 N 6.965266 2.252688 0.000000 9 N 7.608567 10.732276 12.732924 0.000000 10 C 3.230975 2.969157 4.488046 10.390805 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587272 2.425707 3.605244 10.452160 1.545800 13 C 4.669461 3.409327 4.386216 11.829852 1.533406 14 C 3.018711 5.376504 7.009926 10.085433 2.550052 15 C 1.298405 4.884403 6.488599 8.867674 2.553578 16 C 5.519582 4.296011 4.660024 12.929086 2.574573 17 C 5.495422 3.688847 4.700515 12.221400 2.546873 18 C 1.376535 5.988153 7.756276 6.861725 4.435827 19 C 6.849032 5.215013 5.202814 14.224117 3.864199 20 C 6.830133 4.713759 5.236720 13.573288 3.841973 21 C 6.059410 2.196954 1.323584 12.314913 3.594865 22 C 2.313965 6.459862 7.932414 7.769708 4.804975 23 C 7.391193 5.364038 5.450370 14.493986 4.329291 24 C 2.453224 6.715033 8.616109 5.392294 5.549636 25 C 6.403234 1.322767 1.352568 11.778964 4.116809 26 C 3.743573 7.843622 9.629144 4.830630 6.819567 27 C 2.828296 6.592967 8.676285 4.831227 5.636768 28 C 4.877499 8.717833 10.571945 3.509220 7.924423 29 C 4.213395 7.606897 9.708257 3.509466 6.928181 30 C 5.069972 8.615923 10.612570 2.590977 7.976347 31 C 6.464263 9.754283 11.758127 1.162663 9.295589 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973348 2.730970 4.162089 9.480819 2.159808 34 H 4.067909 3.300848 3.916562 11.132210 2.193589 35 H 2.788838 5.287388 7.161662 9.302570 2.828824 36 H 4.057100 5.499157 6.959188 11.051061 2.764484 37 H 3.250457 6.381108 7.969304 10.119615 3.498866 38 H 3.788910 1.921113 4.050895 9.739322 1.932030 39 H 5.268636 3.537998 4.939610 11.520403 2.709143 40 H 7.581020 6.051587 5.757982 15.063243 4.726869 41 H 7.571757 5.289485 5.822740 13.982240 4.712028 42 H 6.410503 3.226026 2.152651 12.919188 4.004110 43 H 3.358015 7.318726 8.674585 7.741256 5.824138 44 H 7.105967 2.102384 2.149524 11.944699 4.950608 45 H 4.108460 8.207525 9.828148 5.631447 7.095223 46 H 2.446426 5.909967 8.071756 5.650440 4.878511 47 H 5.844301 9.637777 11.410769 3.492092 8.893832 48 H 4.842047 7.791411 9.956003 3.492745 7.269630 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906172 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813416 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449979 5.905585 4.275579 2.218705 19 C 4.435441 4.400202 2.450311 4.832723 5.824578 20 C 4.744296 4.800127 2.441084 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431395 22 C 3.910863 4.571907 6.187060 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579230 7.045048 5.325978 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680413 8.326429 6.619280 4.728363 27 C 5.218688 5.878899 7.078302 5.346746 4.120639 28 C 7.360435 7.819850 9.434188 7.689393 5.975593 29 C 6.581058 7.144639 8.348158 6.620520 5.505770 30 C 7.542273 8.027873 9.448885 7.694526 6.305335 31 C 8.916429 9.353236 10.749405 8.998849 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185004 3.537881 1.091003 2.743819 36 H 2.170606 4.234962 2.692074 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943598 40 H 5.145096 5.084899 3.426300 5.607369 6.464668 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919242 6.387162 5.615872 43 H 4.944812 5.449410 7.188717 5.797056 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356977 6.821980 8.582139 6.943228 4.859594 46 H 4.565195 5.319149 6.248874 4.562756 3.713250 47 H 8.300200 8.702563 10.410478 8.673886 6.872183 48 H 7.043916 7.602946 8.608987 6.935638 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371186 0.000000 18 C 6.640170 6.814386 0.000000 19 C 1.384617 2.782721 7.998748 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286221 6.826510 4.501791 4.967781 22 C 6.654405 7.289133 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917190 7.797220 1.469654 9.267081 9.165121 25 C 4.877422 4.314684 7.252680 5.542760 5.040442 26 C 9.117280 9.143843 2.509713 10.483650 10.510481 27 C 8.133869 7.595233 2.481094 9.430994 8.962473 28 C 10.316542 10.141572 3.778457 11.674540 11.520303 29 C 9.454915 8.764028 3.760549 10.735069 10.120851 30 C 10.473371 9.976689 4.270776 11.794207 11.348868 31 C 11.819967 11.195616 5.699072 13.126099 12.557719 32 H 2.736680 3.856221 4.305583 3.967576 4.822949 33 H 4.135617 4.487368 3.628895 5.466149 5.742813 34 H 2.891524 4.123770 4.787405 4.167559 5.117466 35 H 4.548034 3.839395 4.089586 5.566262 4.988455 36 H 3.346988 3.002521 5.342229 4.128556 3.842475 37 H 4.527346 4.630582 4.294438 5.488989 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213310 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650573 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676726 4.781612 7.099774 4.361675 5.342914 43 H 7.572971 8.328513 2.219775 8.915374 9.581943 44 H 5.763279 4.862502 7.957087 6.323618 5.493070 45 H 9.229261 9.525611 2.744174 10.600421 10.868404 46 H 7.384632 6.650061 2.668756 8.634094 8.002290 47 H 11.240562 11.164889 4.653918 12.608470 12.543408 48 H 9.804350 8.857203 4.628125 11.028194 10.178697 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039557 8.844994 0.000000 24 C 7.829458 2.537077 9.800740 0.000000 25 C 2.089262 7.654316 5.589873 7.957163 0.000000 26 C 8.832786 3.023225 11.093422 1.402930 9.031033 27 C 8.047347 3.775617 9.772198 1.402359 7.829071 28 C 9.883717 4.406632 12.200188 2.424391 9.869776 29 C 9.185767 4.956929 11.006862 2.425270 8.778190 30 C 10.048573 5.215271 12.166157 2.801317 9.758590 31 C 11.280634 6.619936 13.437481 4.229631 10.842354 32 H 4.931892 4.210329 4.841155 5.685563 6.023751 33 H 3.201080 3.814183 6.125396 4.662879 3.870505 34 H 2.644240 4.596457 5.107483 6.057196 4.134350 35 H 6.395063 4.866623 5.723291 4.890090 6.515650 36 H 6.130173 5.780576 4.312119 6.390239 6.560754 37 H 6.992283 4.638620 5.929272 5.349261 7.579683 38 H 3.676277 5.656409 5.115816 5.627086 3.138940 39 H 4.673784 7.271880 3.372226 7.419976 4.258825 40 H 5.013292 8.508958 2.162165 9.982549 6.291771 41 H 5.752779 9.428330 2.144642 9.837118 5.505499 42 H 1.081205 6.933267 5.137597 8.217388 3.149046 43 H 7.602576 1.080620 9.816389 2.947119 8.460710 44 H 3.135031 8.473577 6.176473 8.521355 1.081467 45 H 8.944323 2.725136 11.329620 2.165027 9.367714 46 H 7.483500 4.041560 8.876585 2.146432 7.166077 47 H 10.712001 5.065680 13.185177 3.407462 10.756221 48 H 9.546042 5.899337 11.167636 3.408631 8.920485 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137004 8.074140 7.515957 8.388964 33 H 5.702582 5.025416 6.817169 6.259767 7.062586 34 H 7.053631 6.555546 8.283042 7.862030 8.645606 35 H 6.244827 4.653631 7.180610 5.842795 7.012829 36 H 7.699451 6.337529 8.754495 7.578671 8.706209 37 H 6.537393 5.502647 7.626077 6.756077 7.725662 38 H 6.922983 5.327142 7.787112 6.403052 7.564524 39 H 8.795964 7.039742 9.685867 8.116164 9.387699 40 H 11.140774 10.253866 12.380376 11.585385 12.589252 41 H 11.208763 9.502711 12.145384 10.583298 11.865239 42 H 9.154060 8.591993 10.284723 9.786153 10.577727 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592893 8.246381 10.320247 9.076094 10.086507 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382904 3.255848 0.000000 34 H 10.009828 2.600637 1.779359 0.000000 35 H 8.253064 3.058782 4.262314 4.741962 0.000000 36 H 9.983792 2.497216 4.715089 4.522286 1.776201 37 H 9.031917 2.474114 4.856189 4.871233 1.774238 38 H 8.735353 4.031689 2.595585 3.460929 3.485533 39 H 10.537984 4.316353 4.524812 4.583188 3.536932 40 H 13.947811 4.492464 6.144168 4.647941 6.436517 41 H 13.011049 5.802910 6.595920 6.117683 5.550421 42 H 11.855647 4.892664 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653871 5.377229 5.923067 44 H 11.074485 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841227 5.856645 7.034482 6.728125 46 H 4.595268 5.568567 4.592338 6.086614 3.763732 47 H 2.674669 8.952493 7.678849 9.101164 8.210632 48 H 2.674656 8.044179 6.784470 8.412369 6.042114 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816762 0.000000 39 H 3.162297 4.703720 2.407472 0.000000 40 H 4.931358 6.133359 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394139 7.165904 4.506794 5.344426 4.653009 43 H 6.815865 5.598935 6.651002 8.332533 9.348821 44 H 7.244218 8.325857 3.662485 4.640541 7.107504 45 H 8.026951 6.782019 7.417703 9.289825 11.168924 46 H 5.484498 4.851533 4.468760 6.039668 9.508438 47 H 9.750025 8.557634 8.798351 10.735798 13.276506 48 H 7.809876 7.144129 6.524162 8.104385 11.935751 41 42 43 44 45 41 H 0.000000 42 H 6.217624 0.000000 43 H 10.473565 7.597260 0.000000 44 H 5.767381 4.166331 9.282268 0.000000 45 H 11.639425 9.143801 2.246339 10.010975 0.000000 46 H 8.494622 8.087833 4.795980 7.560171 4.296988 47 H 13.190849 11.066377 4.697616 11.212187 2.451832 48 H 10.536112 10.232493 6.345081 9.104508 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760308 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972230753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 1628 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 767. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000441 -0.000002892 -0.000001950 2 9 0.000000283 -0.000002226 -0.000000734 3 9 -0.000000162 0.000001153 -0.000000200 4 8 -0.000000207 0.000001346 0.000000570 5 7 -0.000000161 -0.000000874 0.000002780 6 7 0.000000128 -0.000000173 -0.000001247 7 7 -0.000000227 0.000000231 0.000003494 8 7 -0.000000202 -0.000001153 0.000004984 9 7 -0.000000298 0.000002473 -0.000000023 10 6 -0.000000029 -0.000000033 0.000000099 11 6 0.000000074 -0.000000339 -0.000001587 12 6 0.000000084 -0.000001281 0.000001204 13 6 -0.000000098 0.000000333 -0.000000051 14 6 0.000000032 0.000000988 -0.000002641 15 6 0.000000258 -0.000000975 -0.000001525 16 6 0.000000156 -0.000000799 -0.000000389 17 6 -0.000000143 0.000001755 0.000000421 18 6 0.000000135 -0.000001028 -0.000001385 19 6 0.000000122 -0.000000562 -0.000000435 20 6 -0.000000275 0.000002072 0.000000241 21 6 0.000000099 -0.000001951 0.000003544 22 6 0.000000414 -0.000002584 -0.000001680 23 6 -0.000000089 0.000000900 -0.000000113 24 6 0.000000087 -0.000000320 -0.000001101 25 6 -0.000000214 0.000000154 0.000004616 26 6 0.000000207 -0.000001130 -0.000001152 27 6 -0.000000095 0.000001245 -0.000000754 28 6 0.000000101 -0.000000407 -0.000000963 29 6 -0.000000166 0.000001940 -0.000000350 30 6 -0.000000055 0.000001159 -0.000000608 31 6 -0.000000258 0.000001849 -0.000000227 32 1 0.000000279 -0.000001296 -0.000001980 33 1 0.000000085 -0.000001394 0.000001337 34 1 0.000000240 -0.000002376 0.000000802 35 1 -0.000000095 0.000001930 -0.000002249 36 1 -0.000000004 0.000001434 -0.000002685 37 1 0.000000144 0.000000677 -0.000003803 38 1 -0.000000252 0.000001407 0.000001659 39 1 -0.000000356 0.000002659 0.000000605 40 1 0.000000219 -0.000001479 -0.000000761 41 1 -0.000000418 0.000003201 0.000000496 42 1 0.000000175 -0.000002853 0.000003090 43 1 0.000000527 -0.000003461 -0.000001838 44 1 -0.000000462 0.000001053 0.000005615 45 1 0.000000364 -0.000002326 -0.000001440 46 1 -0.000000188 0.000001856 -0.000000593 47 1 0.000000180 -0.000001054 -0.000000973 48 1 -0.000000379 0.000003150 -0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001524 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 0.000000025 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= -3.55D-11 DEPred=-2.31D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-8.22863334D-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: 0.74649 0.25351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000875 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 -0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 -0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 -0.00000 0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 -0.00000 0.00000 -0.00000 -0.00000 2.61785 R46 2.04860 -0.00000 -0.00000 0.00000 -0.00000 2.04860 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 0.00000 -0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 -0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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 0.000009 0.000004 NO Predicted change in Energy=-2.207114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701411 2.561190 2 9 0 -3.564265 -1.136279 1.728154 3 9 0 -6.998733 -1.092913 -1.443914 4 8 0 -0.864810 0.296735 -1.249745 5 7 0 -2.135872 2.031927 0.742663 6 7 0 1.551017 -1.019916 0.226960 7 7 0 -1.833842 2.740133 -0.365725 8 7 0 -3.515657 3.729801 0.759735 9 7 0 8.659651 0.910985 -1.678093 10 6 0 -1.554959 -0.206887 -0.135095 11 6 0 -0.884068 -1.560082 0.255046 12 6 0 -1.434243 0.798756 1.032642 13 6 0 -3.029955 -0.450574 -0.476175 14 6 0 -0.801548 -2.504403 -0.945374 15 6 0 0.479740 -1.381714 0.865178 16 6 0 -3.962326 -0.899061 0.459806 17 6 0 -3.507834 -0.232064 -1.769785 18 6 0 2.650978 -0.965565 1.052782 19 6 0 -5.296981 -1.122455 0.166627 20 6 0 -4.838927 -0.442360 -2.115212 21 6 0 -3.140113 2.632438 1.397415 22 6 0 2.402168 -1.304306 2.359822 23 6 0 -5.712419 -0.884547 -1.134628 24 6 0 3.947831 -0.566671 0.488036 25 6 0 -2.691153 3.746056 -0.312352 26 6 0 5.110767 -0.517932 1.271245 27 6 0 4.033798 -0.223764 -0.869033 28 6 0 6.322877 -0.138958 0.720183 29 6 0 5.241048 0.156729 -1.431916 30 6 0 6.395017 0.201333 -0.638387 31 6 0 7.643411 0.592559 -1.211569 32 1 0 -1.525327 -2.012133 1.017945 33 1 0 -0.377094 1.029830 1.186999 34 1 0 -1.850453 0.392204 1.954308 35 1 0 -0.146621 -2.086739 -1.711478 36 1 0 -1.792537 -2.664973 -1.377569 37 1 0 -0.401304 -3.472349 -0.632988 38 1 0 -1.066612 1.250593 -1.305568 39 1 0 -2.801703 0.105716 -2.519915 40 1 0 -5.984015 -1.469514 0.929109 41 1 0 -5.197468 -0.269612 -3.123640 42 1 0 -3.552789 2.246320 2.319162 43 1 0 3.084785 -1.344083 3.196595 44 1 0 -2.712556 4.514143 -1.073374 45 1 0 5.075969 -0.779096 2.323662 46 1 0 3.135637 -0.260122 -1.475007 47 1 0 7.215958 -0.105136 1.334872 48 1 0 5.296500 0.420177 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430761 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596245 4.267138 6.292363 0.000000 5 N 5.057346 3.612344 6.180062 2.931924 0.000000 6 N 2.560017 5.332282 8.711795 3.122571 4.813818 7 N 5.913852 4.733419 6.521567 2.773213 1.349556 8 N 7.137542 4.961746 6.344010 4.780266 2.187893 9 N 9.346055 12.853713 15.787826 9.553856 11.120247 10 C 3.849584 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087573 6.363477 2.390092 3.835012 12 C 3.655266 2.960589 6.377718 2.405321 1.448130 13 C 5.008294 2.369545 4.135253 2.417588 2.906504 14 C 3.917914 4.080701 6.375418 2.818336 5.020775 15 C 1.747011 4.142335 7.832169 3.016273 4.302253 16 C 5.222216 1.350345 3.589080 3.734581 3.465059 17 C 6.249067 3.613359 3.610212 2.745112 3.649702 18 C 2.535368 6.254160 9.968281 4.388143 5.656418 19 C 6.530140 2.332566 2.343219 4.864602 4.502728 20 C 7.395749 4.108254 2.353428 4.133872 4.647156 21 C 5.939235 3.806904 6.069625 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124983 5.859988 23 C 7.489816 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635046 11.128191 5.189111 6.620346 25 C 7.055354 5.363132 6.576572 4.013982 2.087973 26 C 4.698443 8.709035 12.423473 6.536558 7.700321 27 C 4.972832 8.081374 11.081635 4.940872 6.763913 28 C 6.072932 9.988304 13.529916 7.465473 8.732907 29 C 6.289788 9.444123 12.303414 6.110180 7.916067 30 C 6.761423 10.323615 13.480226 7.286148 8.833710 31 C 8.185746 11.715069 14.740664 8.513448 10.075970 32 H 2.767334 2.329975 6.071564 3.302964 4.099142 33 H 3.258810 3.891392 7.434639 2.590950 2.072422 34 H 3.393695 2.307500 6.344941 3.353590 2.058698 35 H 4.382834 4.941126 6.928977 2.531786 5.190697 36 H 4.786437 3.888629 5.438773 3.106240 5.164700 37 H 3.829615 4.586560 7.060126 3.847236 5.932807 38 H 5.193122 4.597705 6.379751 0.976568 2.439067 39 H 6.457740 4.491118 4.495504 2.324085 3.846821 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351480 5.192145 2.596894 4.754383 5.442311 42 H 5.844876 3.433860 6.098012 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169403 6.683898 44 H 7.989795 6.364058 7.067369 4.607798 3.129209 45 H 4.428955 8.668094 12.652729 7.015662 7.900130 46 H 4.904739 7.477739 10.168578 4.045295 6.161198 47 H 6.771441 10.836565 14.517397 8.493560 9.611164 48 H 7.113937 9.933177 12.431473 6.284700 8.260849 6 7 8 9 10 6 N 0.000000 7 N 5.093772 0.000000 8 N 6.965260 2.252688 0.000000 9 N 7.608567 10.732264 12.732905 0.000000 10 C 3.230973 2.969157 4.488047 10.390801 0.000000 11 C 2.494436 4.447390 5.929826 10.046183 1.559950 12 C 3.587265 2.425707 3.605244 10.452147 1.545800 13 C 4.669460 3.409325 4.386219 11.829850 1.533406 14 C 3.018713 5.376503 7.009928 10.085437 2.550052 15 C 1.298405 4.884404 6.488598 8.867674 2.553579 16 C 5.519581 4.296007 4.660025 12.929083 2.574573 17 C 5.495423 3.688846 4.700521 12.221402 2.546873 18 C 1.376535 5.988152 7.756270 6.861725 4.435826 19 C 6.849032 5.215009 5.202815 14.224116 3.864199 20 C 6.830134 4.713757 5.236726 13.573292 3.841973 21 C 6.059403 2.196954 1.323584 12.314893 3.594867 22 C 2.313965 6.459867 7.932413 7.769708 4.804976 23 C 7.391194 5.364035 5.450374 14.493988 4.329291 24 C 2.453224 6.715029 8.616098 5.392294 5.549634 25 C 6.403230 1.322767 1.352568 11.778949 4.116809 26 C 3.743573 7.843612 9.629126 4.830629 6.819563 27 C 2.828296 6.592966 8.676279 4.831227 5.636768 28 C 4.877499 8.717822 10.571925 3.509220 7.924419 29 C 4.213395 7.606893 9.708248 3.509466 6.928180 30 C 5.069972 8.615914 10.612554 2.590977 7.976345 31 C 6.464263 9.754273 11.758109 1.162663 9.295586 32 H 3.327769 4.959209 6.082589 10.933756 2.142264 33 H 2.973339 2.730971 4.162088 9.480804 2.159808 34 H 4.067901 3.300848 3.916562 11.132195 2.193589 35 H 2.788840 5.287387 7.161664 9.302575 2.828824 36 H 4.057102 5.499155 6.959191 11.051065 2.764484 37 H 3.250461 6.381107 7.969306 10.119624 3.498866 38 H 3.788910 1.921113 4.050897 9.739318 1.932030 39 H 5.268637 3.537999 4.939618 11.520406 2.709143 40 H 7.581019 6.051583 5.757982 15.063241 4.726869 41 H 7.571759 5.289484 5.822748 13.982245 4.712028 42 H 6.410494 3.226026 2.152651 12.919166 4.004113 43 H 3.358015 7.318733 8.674585 7.741256 5.824140 44 H 7.105964 2.102384 2.149524 11.944686 4.950608 45 H 4.108460 8.207513 9.828126 5.631447 7.095218 46 H 2.446426 5.909972 8.071758 5.650440 4.878513 47 H 5.844301 9.637763 11.410745 3.492092 8.893826 48 H 4.842047 7.791410 9.955998 3.492745 7.269630 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066620 0.000000 15 C 1.504675 2.906170 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813420 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449974 5.905585 4.275580 2.218705 19 C 4.435441 4.400202 2.450311 4.832727 5.824577 20 C 4.744295 4.800128 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609355 6.111030 5.431393 22 C 3.910863 4.571907 6.187059 4.756926 2.436326 23 C 5.069567 5.082652 2.795979 5.174592 6.526042 24 C 4.938461 5.579221 7.045047 5.325981 3.582484 25 C 5.634058 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680401 8.326426 6.619285 4.728364 27 C 5.218688 5.878893 7.078304 5.346748 4.120639 28 C 7.360435 7.819837 9.434185 7.689398 5.975594 29 C 6.581059 7.144632 8.348159 6.620522 5.505770 30 C 7.542274 8.027862 9.448884 7.694530 6.305335 31 C 8.916430 9.353224 10.749403 8.998853 7.715492 32 H 1.094339 2.812403 2.633395 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149456 2.579395 34 H 2.762755 1.089947 2.829974 4.230685 3.124547 35 H 2.165274 4.185002 3.537884 1.091003 2.743819 36 H 2.170606 4.234962 2.692076 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745982 39 H 3.761996 3.869226 2.130359 3.645891 4.943598 40 H 5.145097 5.084898 3.426300 5.607374 6.464667 41 H 5.629054 5.707710 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919248 6.387166 5.615869 43 H 4.944812 5.449411 7.188717 5.797054 3.496168 44 H 6.481071 4.457969 5.010570 7.275186 6.979245 45 H 6.356977 6.821966 8.582134 6.943234 4.859594 46 H 4.565196 5.319148 6.248877 4.562755 3.713250 47 H 8.300200 8.702548 10.410474 8.673892 6.872183 48 H 7.043916 7.602940 8.608989 6.935639 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640168 6.814387 0.000000 19 C 1.384617 2.782721 7.998746 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745215 4.286227 6.826503 4.501794 4.967787 22 C 6.654403 7.289134 1.372955 8.007501 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797221 1.469654 9.267079 9.165123 25 C 4.877419 4.314686 7.252677 5.542758 5.040444 26 C 9.117275 9.143842 2.509713 10.483647 10.510481 27 C 8.133869 7.595237 2.481094 9.430995 8.962477 28 C 10.316538 10.141572 3.778457 11.674536 11.520303 29 C 9.454914 8.764032 3.760549 10.735070 10.120855 30 C 10.473369 9.976690 4.270777 11.794206 11.348870 31 C 11.819964 11.195618 5.699072 13.126098 12.557722 32 H 2.736680 3.856218 4.305583 3.967575 4.822946 33 H 4.135616 4.487369 3.628889 5.466149 5.742813 34 H 2.891524 4.123771 4.787397 4.167559 5.117467 35 H 4.548039 3.839397 4.089587 5.566267 4.988458 36 H 3.346995 3.002519 5.342230 4.128563 3.842475 37 H 4.527349 4.630581 4.294440 5.488993 5.574075 38 H 4.015310 2.893670 4.928858 5.068998 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650570 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676730 4.781620 7.099763 4.361681 5.342923 43 H 7.572968 8.328514 2.219775 8.915371 9.581943 44 H 5.763275 4.862503 7.957087 6.323614 5.493069 45 H 9.229255 9.525609 2.744174 10.600415 10.868402 46 H 7.384634 6.650067 2.668756 8.634097 8.002297 47 H 11.240556 11.164888 4.653918 12.608465 12.543407 48 H 9.804351 8.857208 4.628125 11.028197 10.178703 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039562 8.844993 0.000000 24 C 7.829446 2.537077 9.800740 0.000000 25 C 2.089262 7.654319 5.589872 7.957157 0.000000 26 C 8.832767 3.023225 11.093420 1.402930 9.031021 27 C 8.047339 3.775618 9.772201 1.402359 7.829069 28 C 9.883697 4.406632 12.200187 2.424391 9.869762 29 C 9.185757 4.956929 11.006865 2.425270 8.778184 30 C 10.048556 5.215271 12.166158 2.801317 9.758579 31 C 11.280616 6.619936 13.437482 4.229631 10.842341 32 H 4.931894 4.210329 4.841153 5.685563 6.023752 33 H 3.201079 3.814184 6.125397 4.662868 3.870505 34 H 2.644239 4.596453 5.107484 6.057186 4.134350 35 H 6.395064 4.866622 5.723296 4.890093 6.515650 36 H 6.130176 5.780576 4.312123 6.390241 6.560754 37 H 6.992285 4.638618 5.929274 5.349266 7.579683 38 H 3.676278 5.656415 5.115815 5.627087 3.138941 39 H 4.673791 7.271882 3.372226 7.419978 4.258830 40 H 5.013293 8.508954 2.162165 9.982547 6.291767 41 H 5.752786 9.428331 2.144642 9.837121 5.505502 42 H 1.081205 6.933261 5.137606 8.217374 3.149046 43 H 7.602575 1.080620 9.816388 2.947119 8.460715 44 H 3.135031 8.473582 6.176470 8.521351 1.081467 45 H 8.944301 2.725136 11.329616 2.165027 9.367698 46 H 7.483499 4.041560 8.876590 2.146432 7.166081 47 H 10.711977 5.065679 13.185175 3.407462 10.756202 48 H 9.546034 5.899337 11.167641 3.408630 8.920483 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806948 6.137004 8.074141 7.515958 8.388964 33 H 5.702568 5.025408 6.817154 6.259756 7.062572 34 H 7.053617 6.555538 8.283026 7.862020 8.645594 35 H 6.244831 4.653632 7.180615 5.842797 7.012833 36 H 7.699455 6.337530 8.754499 7.578673 8.706213 37 H 6.537401 5.502650 7.626086 6.756081 7.725669 38 H 6.922981 5.327145 7.787109 6.403053 7.564522 39 H 8.795965 7.039747 9.685868 8.116168 9.387702 40 H 11.140769 10.253866 12.380372 11.585385 12.589250 41 H 11.208764 9.502717 12.145386 10.583304 11.865243 42 H 9.154038 8.591984 10.284700 9.786141 10.577708 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592883 8.246381 10.320234 9.076091 10.086497 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382889 3.255850 0.000000 34 H 10.009814 2.600638 1.779359 0.000000 35 H 8.253068 3.058782 4.262310 4.741961 0.000000 36 H 9.983796 2.497216 4.715088 4.522288 1.776201 37 H 9.031925 2.474114 4.856188 4.871233 1.774238 38 H 8.735350 4.031689 2.595585 3.460929 3.485531 39 H 10.537987 4.316350 4.524812 4.583189 3.536932 40 H 13.947809 4.492463 6.144168 4.647941 6.436523 41 H 13.011054 5.802907 6.595921 6.117685 5.550424 42 H 11.855626 4.892667 3.584226 2.543385 6.828135 43 H 6.630503 5.142562 4.653875 5.377226 5.923066 44 H 11.074473 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841227 5.856630 7.034465 6.728130 46 H 4.595268 5.568567 4.592334 6.086611 3.763730 47 H 2.674669 8.952494 7.678832 9.101147 8.210638 48 H 2.674656 8.044179 6.784461 8.412362 6.042115 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982939 4.816760 0.000000 39 H 3.162291 4.703717 2.407471 0.000000 40 H 4.931365 6.133364 6.047612 4.950174 0.000000 41 H 4.514429 6.282042 4.762392 2.499009 4.299208 42 H 6.394145 7.165907 4.506796 5.344434 4.653013 43 H 6.815864 5.598933 6.651009 8.332536 9.348816 44 H 7.244217 8.325856 3.662486 4.640545 7.107499 45 H 8.026956 6.782030 7.417699 9.289825 11.168917 46 H 5.484497 4.851531 4.468766 6.039675 9.508441 47 H 9.750030 8.557645 8.798346 10.735798 13.276500 48 H 7.809877 7.144131 6.524164 8.104391 11.935753 41 42 43 44 45 41 H 0.000000 42 H 6.217634 0.000000 43 H 10.473566 7.597254 0.000000 44 H 5.767382 4.166331 9.282275 0.000000 45 H 11.639424 9.143775 2.246339 10.010962 0.000000 46 H 8.494629 8.087831 4.795980 7.560177 4.296988 47 H 13.190850 11.066349 4.697616 11.212171 2.451832 48 H 10.536120 10.232484 6.345081 9.104508 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3973219277 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3230 501. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2241. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2875 1261. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000451 -0.000002889 -0.000001912 2 9 0.000000308 -0.000002229 -0.000000718 3 9 -0.000000133 0.000001160 -0.000000194 4 8 -0.000000189 0.000001366 0.000000574 5 7 -0.000000069 -0.000000977 0.000002695 6 7 0.000000124 -0.000000184 -0.000001268 7 7 -0.000000231 0.000000271 0.000003533 8 7 -0.000000219 -0.000001120 0.000004885 9 7 -0.000000321 0.000002454 -0.000000017 10 6 -0.000000032 0.000000057 0.000000069 11 6 0.000000128 -0.000000380 -0.000001556 12 6 0.000000083 -0.000001283 0.000001213 13 6 -0.000000049 0.000000307 0.000000013 14 6 0.000000032 0.000001003 -0.000002646 15 6 0.000000210 -0.000000976 -0.000001530 16 6 0.000000134 -0.000000805 -0.000000392 17 6 -0.000000216 0.000001771 0.000000333 18 6 0.000000202 -0.000001049 -0.000001378 19 6 0.000000105 -0.000000568 -0.000000443 20 6 -0.000000256 0.000002076 0.000000248 21 6 0.000000051 -0.000001880 0.000003539 22 6 0.000000400 -0.000002540 -0.000001714 23 6 -0.000000107 0.000000884 -0.000000125 24 6 0.000000094 -0.000000310 -0.000001076 25 6 -0.000000225 0.000000143 0.000004682 26 6 0.000000173 -0.000001144 -0.000001164 27 6 -0.000000124 0.000001235 -0.000000673 28 6 0.000000095 -0.000000450 -0.000000821 29 6 -0.000000294 0.000001958 -0.000000465 30 6 -0.000000152 0.000001116 -0.000000519 31 6 -0.000000039 0.000001924 -0.000000324 32 1 0.000000268 -0.000001280 -0.000001979 33 1 0.000000088 -0.000001408 0.000001334 34 1 0.000000237 -0.000002375 0.000000806 35 1 -0.000000098 0.000001920 -0.000002253 36 1 -0.000000009 0.000001432 -0.000002687 37 1 0.000000141 0.000000675 -0.000003799 38 1 -0.000000260 0.000001383 0.000001683 39 1 -0.000000361 0.000002675 0.000000612 40 1 0.000000218 -0.000001483 -0.000000760 41 1 -0.000000413 0.000003200 0.000000503 42 1 0.000000157 -0.000002898 0.000003138 43 1 0.000000516 -0.000003460 -0.000001844 44 1 -0.000000455 0.000001038 0.000005624 45 1 0.000000368 -0.000002338 -0.000001484 46 1 -0.000000177 0.000001879 -0.000000611 47 1 0.000000206 -0.000001072 -0.000000987 48 1 -0.000000362 0.000003172 -0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005624 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000021 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= 1.36D-11 DEPred=-2.21D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 3.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-6.75703610D-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: 0.68553 0.31447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 -0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 -0.00000 0.00000 2.50121 R14 2.55598 0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 -0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 -0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 -0.00000 0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 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0.00000 0.00000 -0.00000 -0.00000 -0.00017 D114 -3.14143 -0.00000 -0.00000 -0.00000 -0.00000 -3.14143 D115 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.148052D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750631 -1.701386 2.561197 2 9 0 -3.564268 -1.136290 1.728148 3 9 0 -6.998726 -1.092924 -1.443930 4 8 0 -0.864809 0.296747 -1.249735 5 7 0 -2.135885 2.031928 0.742672 6 7 0 1.551020 -1.019912 0.226961 7 7 0 -1.833850 2.740140 -0.365711 8 7 0 -3.515679 3.729795 0.759740 9 7 0 8.659661 0.910952 -1.678107 10 6 0 -1.554960 -0.206881 -0.135089 11 6 0 -0.884066 -1.560075 0.255050 12 6 0 -1.434253 0.798759 1.032651 13 6 0 -3.029954 -0.450573 -0.476176 14 6 0 -0.801543 -2.504395 -0.945371 15 6 0 0.479742 -1.381704 0.865181 16 6 0 -3.962326 -0.899068 0.459800 17 6 0 -3.507830 -0.232058 -1.769785 18 6 0 2.650981 -0.965555 1.052783 19 6 0 -5.296979 -1.122467 0.166616 20 6 0 -4.838921 -0.442358 -2.115218 21 6 0 -3.140134 2.632432 1.397419 22 6 0 2.402170 -1.304285 2.359826 23 6 0 -5.712414 -0.884554 -1.134639 24 6 0 3.947835 -0.566670 0.488034 25 6 0 -2.691167 3.746059 -0.312340 26 6 0 5.110771 -0.517932 1.271242 27 6 0 4.033802 -0.223770 -0.869037 28 6 0 6.322883 -0.138966 0.720177 29 6 0 5.241054 0.156713 -1.431923 30 6 0 6.395024 0.201317 -0.638395 31 6 0 7.643419 0.592533 -1.211581 32 1 0 -1.525323 -2.012128 1.017949 33 1 0 -0.377105 1.029837 1.187013 34 1 0 -1.850465 0.392203 1.954314 35 1 0 -0.146618 -2.086727 -1.711475 36 1 0 -1.792532 -2.664967 -1.377565 37 1 0 -0.401296 -3.472339 -0.632987 38 1 0 -1.066613 1.250604 -1.305556 39 1 0 -2.801698 0.105729 -2.519912 40 1 0 -5.984014 -1.469533 0.929094 41 1 0 -5.197460 -0.269607 -3.123646 42 1 0 -3.552815 2.246307 2.319161 43 1 0 3.084787 -1.344056 3.196600 44 1 0 -2.712567 4.514149 -1.073360 45 1 0 5.075974 -0.779089 2.323660 46 1 0 3.135641 -0.260128 -1.475010 47 1 0 7.215965 -0.105145 1.334865 48 1 0 5.296506 0.420155 -2.482829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744359 4.675411 0.000000 4 O 4.596237 4.267137 6.292363 0.000000 5 N 5.057336 3.612347 6.180062 2.931923 0.000000 6 N 2.560017 5.332286 8.711795 3.122572 4.813829 7 N 5.913839 4.733423 6.521571 2.773213 1.349556 8 N 7.137533 4.961749 6.344005 4.780264 2.187893 9 N 9.346055 12.853723 15.787826 9.553862 11.120277 10 C 3.849579 2.893574 5.668574 1.404416 2.473905 11 C 2.830286 3.087571 6.363477 2.390091 3.835012 12 C 3.655256 2.960590 6.377718 2.405321 1.448130 13 C 5.008293 2.369545 4.135253 2.417589 2.906504 14 C 3.917919 4.080694 6.375413 2.818339 5.020775 15 C 1.747011 4.142337 7.832169 3.016270 4.302254 16 C 5.222218 1.350345 3.589080 3.734581 3.465060 17 C 6.249066 3.613359 3.610212 2.745113 3.649700 18 C 2.535368 6.254165 9.968282 4.388140 5.656426 19 C 6.530143 2.332566 2.343219 4.864602 4.502729 20 C 7.395749 4.108254 2.353428 4.133873 4.647154 21 C 5.939227 3.806906 6.069619 4.199995 1.340827 22 C 1.710502 6.002134 10.143475 5.124977 5.859987 23 C 7.489818 3.587959 1.339283 4.990790 4.982141 24 C 3.975889 7.635053 11.128191 5.189111 6.620362 25 C 7.055342 5.363136 6.576574 4.013981 2.087973 26 C 4.698443 8.709043 12.423474 6.536558 7.700337 27 C 4.972832 8.081381 11.081634 4.940876 6.763935 28 C 6.072932 9.988314 13.529917 7.465475 8.732928 29 C 6.289789 9.444131 12.303413 6.110186 7.916092 30 C 6.761423 10.323624 13.480226 7.286152 8.833735 31 C 8.185746 11.715079 14.740664 8.513453 10.075998 32 H 2.767335 2.329972 6.071567 3.302965 4.099141 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393690 2.307501 6.344940 3.353590 2.058699 35 H 4.382838 4.941120 6.928969 2.531788 5.190698 36 H 4.786441 3.888619 5.438767 3.106245 5.164700 37 H 3.829624 4.586554 7.060123 3.847237 5.932807 38 H 5.193111 4.597706 6.379753 0.976568 2.439066 39 H 6.457738 4.491118 4.495504 2.324085 3.846817 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351480 5.192145 2.596894 4.754383 5.442309 42 H 5.844871 3.433859 6.098002 4.874749 2.130485 43 H 2.445343 6.812447 11.102920 6.169395 6.683894 44 H 7.989782 6.364063 7.067372 4.607797 3.129209 45 H 4.428955 8.668102 12.652731 7.015660 7.900142 46 H 4.904739 7.477744 10.168575 4.045301 6.161219 47 H 6.771441 10.836575 14.517399 8.493561 9.611184 48 H 7.113938 9.933185 12.431470 6.284708 8.260877 6 7 8 9 10 6 N 0.000000 7 N 5.093780 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608567 10.732292 12.732944 0.000000 10 C 3.230977 2.969158 4.488045 10.390810 0.000000 11 C 2.494435 4.447391 5.929825 10.046182 1.559950 12 C 3.587277 2.425707 3.605244 10.452171 1.545800 13 C 4.669462 3.409328 4.386216 11.829856 1.533406 14 C 3.018709 5.376505 7.009925 10.085428 2.550052 15 C 1.298405 4.884403 6.488599 8.867675 2.553578 16 C 5.519584 4.296011 4.660024 12.929090 2.574573 17 C 5.495423 3.688847 4.700514 12.221403 2.546873 18 C 1.376535 5.988156 7.756280 6.861725 4.435828 19 C 6.849033 5.215013 5.202813 14.224120 3.864198 20 C 6.830133 4.713759 5.236718 13.573291 3.841973 21 C 6.059415 2.196954 1.323584 12.314931 3.594865 22 C 2.313965 6.459860 7.932412 7.769708 4.804974 23 C 7.391194 5.364039 5.450370 14.493989 4.329291 24 C 2.453224 6.715039 8.616117 5.392294 5.549639 25 C 6.403239 1.322767 1.352569 11.778983 4.116809 26 C 3.743573 7.843623 9.629146 4.830630 6.819568 27 C 2.828296 6.592984 8.676304 4.831227 5.636775 28 C 4.877500 8.717838 10.571952 3.509220 7.924425 29 C 4.213395 7.606916 9.708279 3.509466 6.928188 30 C 5.069972 8.615936 10.612585 2.590977 7.976352 31 C 6.464264 9.754298 11.758145 1.162663 9.295594 32 H 3.327768 4.959209 6.082587 10.933755 2.142264 33 H 2.973354 2.730970 4.162089 9.480832 2.159808 34 H 4.067914 3.300848 3.916562 11.132221 2.193589 35 H 2.788836 5.287389 7.161662 9.302566 2.828823 36 H 4.057099 5.499158 6.959187 11.051057 2.764485 37 H 3.250453 6.381109 7.969304 10.119607 3.498866 38 H 3.788912 1.921114 4.050896 9.739330 1.932030 39 H 5.268636 3.537998 4.939609 11.520406 2.709143 40 H 7.581021 6.051588 5.757982 15.063247 4.726869 41 H 7.571757 5.289485 5.822739 13.982242 4.712028 42 H 6.410508 3.226026 2.152651 12.919206 4.004110 43 H 3.358015 7.318723 8.674583 7.741256 5.824137 44 H 7.105972 2.102384 2.149524 11.944719 4.950608 45 H 4.108460 8.207518 9.828142 5.631447 7.095221 46 H 2.446426 5.909991 8.071781 5.650440 4.878521 47 H 5.844301 9.637778 11.410772 3.492092 8.893832 48 H 4.842047 7.791437 9.956032 3.492745 7.269639 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066618 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813415 4.486562 17 C 3.570396 3.635375 1.396259 3.628659 4.915838 18 C 3.672381 4.449982 5.905586 4.275578 2.218705 19 C 4.435440 4.400202 2.450311 4.832721 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896118 2.530898 3.609351 6.111028 5.431396 22 C 3.910863 4.571906 6.187059 4.756928 2.436326 23 C 5.069567 5.082652 2.795979 5.174588 6.526042 24 C 4.938461 5.579236 7.045050 5.325976 3.582484 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169018 6.680415 8.326429 6.619280 4.728364 27 C 5.218688 5.878912 7.078307 5.346740 4.120639 28 C 7.360435 7.819854 9.434189 7.689392 5.975594 29 C 6.581059 7.144653 8.348163 6.620514 5.505771 30 C 7.542273 8.027883 9.448888 7.694523 6.305336 31 C 8.916430 9.353247 10.749409 8.998845 7.715492 32 H 1.094339 2.812401 2.633397 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149458 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124551 35 H 2.165274 4.185004 3.537880 1.091003 2.743819 36 H 2.170606 4.234962 2.692073 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781536 3.745979 39 H 3.761998 3.869224 2.130359 3.645894 4.943597 40 H 5.145095 5.084899 3.426300 5.607367 6.464668 41 H 5.629056 5.707708 3.426358 5.391034 7.026957 42 H 5.086386 2.870332 3.919241 6.387161 5.615873 43 H 4.944812 5.449408 7.188717 5.797057 3.496168 44 H 6.481071 4.457969 5.010571 7.275187 6.979244 45 H 6.356977 6.821976 8.582137 6.943230 4.859594 46 H 4.565196 5.319167 6.248880 4.562748 3.713250 47 H 8.300200 8.702565 10.410478 8.673886 6.872183 48 H 7.043916 7.602963 8.608993 6.935630 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640172 6.814386 0.000000 19 C 1.384617 2.782721 7.998749 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745213 4.286220 6.826514 4.501791 4.967780 22 C 6.654405 7.289132 1.372955 8.007504 8.555836 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797221 1.469654 9.267082 9.165122 25 C 4.877422 4.314683 7.252683 5.542761 5.040442 26 C 9.117281 9.143842 2.509713 10.483651 10.510481 27 C 8.133874 7.595237 2.481094 9.430997 8.962475 28 C 10.316544 10.141572 3.778457 11.674541 11.520303 29 C 9.454919 8.764032 3.760549 10.735072 10.120854 30 C 10.473375 9.976691 4.270777 11.794210 11.348870 31 C 11.819971 11.195619 5.699072 13.126102 12.557721 32 H 2.736680 3.856222 4.305583 3.967576 4.822950 33 H 4.135617 4.487368 3.628899 5.466149 5.742813 34 H 2.891524 4.123770 4.787409 4.167559 5.117466 35 H 4.548032 3.839393 4.089585 5.566260 4.988453 36 H 3.346986 3.002521 5.342228 4.128554 3.842474 37 H 4.527344 4.630582 4.294435 5.488988 5.574075 38 H 4.015312 2.893671 4.928857 5.069000 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650574 1.083440 3.410888 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676725 4.781610 7.099778 4.361674 5.342912 43 H 7.572971 8.328512 2.219775 8.915375 9.581942 44 H 5.763279 4.862502 7.957090 6.323619 5.493069 45 H 9.229260 9.525609 2.744174 10.600420 10.868402 46 H 7.384638 6.650066 2.668756 8.634098 8.002294 47 H 11.240563 11.164888 4.653918 12.608471 12.543407 48 H 9.804355 8.857208 4.628125 11.028199 10.178701 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039556 8.844994 0.000000 24 C 7.829466 2.537077 9.800741 0.000000 25 C 2.089262 7.654314 5.589873 7.957171 0.000000 26 C 8.832789 3.023225 11.093422 1.402930 9.031035 27 C 8.047364 3.775617 9.772200 1.402359 7.829090 28 C 9.883724 4.406632 12.200189 2.424391 9.869782 29 C 9.185787 4.956929 11.006865 2.425270 8.778211 30 C 10.048587 5.215271 12.166159 2.801318 9.758605 31 C 11.280651 6.619936 13.437484 4.229631 10.842371 32 H 4.931891 4.210329 4.841156 5.685562 6.023751 33 H 3.201080 3.814182 6.125396 4.662886 3.870505 34 H 2.644239 4.596457 5.107483 6.057203 4.134350 35 H 6.395062 4.866624 5.723289 4.890088 6.515650 36 H 6.130172 5.780577 4.312117 6.390237 6.560755 37 H 6.992283 4.638621 5.929272 5.349256 7.579683 38 H 3.676277 5.656407 5.115816 5.627090 3.138940 39 H 4.673783 7.271878 3.372226 7.419976 4.258825 40 H 5.013291 8.508959 2.162165 9.982551 6.291772 41 H 5.752777 9.428329 2.144642 9.837118 5.505498 42 H 1.081205 6.933268 5.137596 8.217397 3.149046 43 H 7.602575 1.080620 9.816390 2.947119 8.460707 44 H 3.135031 8.473575 6.176473 8.521363 1.081467 45 H 8.944318 2.725136 11.329619 2.165027 9.367707 46 H 7.483523 4.041560 8.876589 2.146432 7.166103 47 H 10.712004 5.065679 13.185177 3.407463 10.756222 48 H 9.546067 5.899337 11.167640 3.408630 8.920514 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137003 8.074140 7.515957 8.388964 33 H 5.702584 5.025432 6.817175 6.259783 7.062598 34 H 7.053634 6.555558 8.283046 7.862042 8.645616 35 H 6.244827 4.653625 7.180609 5.842789 7.012826 36 H 7.699451 6.337524 8.754494 7.578665 8.706206 37 H 6.537392 5.502637 7.626074 6.756066 7.725655 38 H 6.922982 5.327153 7.787114 6.403064 7.564531 39 H 8.795963 7.039745 9.685867 8.116167 9.387701 40 H 11.140775 10.253869 12.380378 11.585388 12.589255 41 H 11.208762 9.502713 12.145383 10.583300 11.865240 42 H 9.154063 8.592010 10.284730 9.786172 10.577741 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592894 8.246400 10.320252 9.076117 10.086522 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382916 3.255847 0.000000 34 H 10.009838 2.600636 1.779359 0.000000 35 H 8.253060 3.058782 4.262315 4.741962 0.000000 36 H 9.983788 2.497216 4.715090 4.522285 1.776201 37 H 9.031910 2.474114 4.856189 4.871233 1.774238 38 H 8.735361 4.031689 2.595585 3.460929 3.485533 39 H 10.537987 4.316354 4.524811 4.583187 3.536931 40 H 13.947814 4.492464 6.144168 4.647941 6.436515 41 H 13.011051 5.802912 6.595920 6.117683 5.550419 42 H 11.855663 4.892663 3.584228 2.543385 6.828132 43 H 6.630503 5.142563 4.653869 5.377228 5.923068 44 H 11.074503 6.955243 4.764882 5.186566 7.110756 45 H 4.579416 6.841227 5.856641 7.034479 6.728128 46 H 4.595268 5.568567 4.592359 6.086630 3.763722 47 H 2.674670 8.952493 7.678851 9.101167 8.210632 48 H 2.674656 8.044178 6.784490 8.412385 6.042106 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982944 4.816762 0.000000 39 H 3.162298 4.703721 2.407472 0.000000 40 H 4.931354 6.133357 6.047614 4.950174 0.000000 41 H 4.514431 6.282044 4.762393 2.499009 4.299208 42 H 6.394137 7.165903 4.506794 5.344425 4.653008 43 H 6.815866 5.598937 6.650999 8.332531 9.348822 44 H 7.244219 8.325857 3.662486 4.640541 7.107504 45 H 8.026953 6.782023 7.417697 9.289822 11.168924 46 H 5.484491 4.851518 4.468777 6.039674 9.508443 47 H 9.750025 8.557634 8.798351 10.735797 13.276507 48 H 7.809869 7.144115 6.524178 8.104390 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217623 0.000000 43 H 10.473565 7.597260 0.000000 44 H 5.767381 4.166331 9.282264 0.000000 45 H 11.639422 9.143798 2.246339 10.010968 0.000000 46 H 8.494625 8.087855 4.795980 7.560198 4.296988 47 H 13.190848 11.066381 4.697616 11.212189 2.451832 48 H 10.536116 10.232517 6.345081 9.104540 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760309 0.0623266 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3970229587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1628 992. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000458 -0.000002912 -0.000001951 2 9 0.000000299 -0.000002220 -0.000000696 3 9 -0.000000146 0.000001166 -0.000000190 4 8 -0.000000190 0.000001334 0.000000542 5 7 -0.000000153 -0.000000951 0.000002829 6 7 0.000000118 -0.000000152 -0.000001238 7 7 -0.000000246 0.000000236 0.000003448 8 7 -0.000000164 -0.000001144 0.000004964 9 7 -0.000000400 0.000002447 0.000000025 10 6 -0.000000026 -0.000000020 0.000000142 11 6 0.000000086 -0.000000330 -0.000001580 12 6 0.000000085 -0.000001313 0.000001223 13 6 -0.000000078 0.000000323 -0.000000038 14 6 0.000000041 0.000001002 -0.000002650 15 6 0.000000222 -0.000000979 -0.000001535 16 6 0.000000131 -0.000000796 -0.000000423 17 6 -0.000000166 0.000001754 0.000000395 18 6 0.000000190 -0.000001035 -0.000001363 19 6 0.000000105 -0.000000553 -0.000000443 20 6 -0.000000266 0.000002069 0.000000237 21 6 0.000000104 -0.000001888 0.000003504 22 6 0.000000418 -0.000002573 -0.000001713 23 6 -0.000000102 0.000000891 -0.000000096 24 6 0.000000117 -0.000000318 -0.000001089 25 6 -0.000000260 0.000000184 0.000004645 26 6 0.000000106 -0.000001147 -0.000001204 27 6 -0.000000126 0.000001215 -0.000000649 28 6 0.000000065 -0.000000479 -0.000000690 29 6 -0.000000418 0.000001943 -0.000000503 30 6 -0.000000250 0.000001105 -0.000000484 31 6 0.000000246 0.000002004 -0.000000460 32 1 0.000000281 -0.000001292 -0.000001978 33 1 0.000000087 -0.000001398 0.000001331 34 1 0.000000252 -0.000002360 0.000000777 35 1 -0.000000099 0.000001921 -0.000002246 36 1 -0.000000009 0.000001432 -0.000002689 37 1 0.000000143 0.000000670 -0.000003800 38 1 -0.000000259 0.000001409 0.000001670 39 1 -0.000000352 0.000002653 0.000000594 40 1 0.000000218 -0.000001469 -0.000000761 41 1 -0.000000417 0.000003194 0.000000490 42 1 0.000000180 -0.000002861 0.000003116 43 1 0.000000519 -0.000003469 -0.000001850 44 1 -0.000000463 0.000001036 0.000005616 45 1 0.000000387 -0.000002336 -0.000001472 46 1 -0.000000166 0.000001871 -0.000000601 47 1 0.000000233 -0.000001051 -0.000000995 48 1 -0.000000334 0.000003187 -0.000000161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005616 RMS 0.000001526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000394 RMS 0.000000043 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= 4.41D-11 DEPred=-2.15D-12 R=-2.05D+01 Trust test=-2.05D+01 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-2.80982946D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231673D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006660 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 -0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 -0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65015 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 0.00000 -0.00000 -0.00000 1.86929 A3 2.09775 -0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 -0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89624 A25 1.94584 0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 0.00000 0.00000 0.00000 0.00000 2.13396 A43 2.05655 0.00000 0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 -0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 0.00000 0.00000 0.00000 0.00000 2.04862 A49 2.11053 0.00000 0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 -0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 -0.00000 0.00000 -0.00000 -0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 0.00000 0.00000 1.92683 A55 2.14388 0.00000 0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 -0.00000 2.06896 A61 2.08480 0.00000 0.00000 0.00000 0.00000 2.08480 A62 2.12942 -0.00000 0.00000 0.00000 0.00000 2.12942 A63 2.12512 -0.00000 0.00000 0.00000 0.00000 2.12512 A64 2.08555 0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 -0.00000 0.00000 -0.00000 -0.00000 2.07366 A74 2.09914 -0.00000 0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 0.00000 0.00000 0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 0.00000 0.00000 0.00000 2.09018 A79 2.10002 0.00000 0.00000 0.00000 0.00000 2.10002 A80 2.09299 -0.00000 0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 0.00000 0.00000 0.00000 0.00000 2.09587 A84 3.14153 -0.00000 0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 -0.00000 0.00000 -0.00000 -0.00000 3.14162 D1 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 0.00000 0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 0.00000 0.00000 0.00000 -0.00388 D4 3.14071 -0.00000 0.00000 -0.00001 -0.00001 3.14071 D5 -2.81055 0.00000 0.00000 -0.00001 -0.00001 -2.81055 D6 -0.73050 -0.00000 0.00000 -0.00001 -0.00001 -0.73051 D7 1.39077 -0.00000 0.00000 -0.00000 -0.00000 1.39076 D8 3.10535 0.00000 0.00000 0.00000 0.00000 3.10536 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98479 0.00000 0.00000 0.00001 0.00001 -0.98478 D11 1.10153 0.00000 0.00000 0.00001 0.00001 1.10154 D12 -3.12226 0.00000 0.00000 0.00001 0.00001 -3.12225 D13 2.11189 0.00000 0.00000 0.00001 0.00001 2.11190 D14 -2.08498 0.00000 0.00000 0.00001 0.00001 -2.08497 D15 -0.02558 0.00000 0.00000 0.00001 0.00001 -0.02557 D16 -0.00528 -0.00000 0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 -0.00000 -3.10569 D19 0.04329 0.00000 0.00000 -0.00000 -0.00000 0.04329 D20 -0.00807 -0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 -0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 0.00000 0.00000 0.00000 0.00000 0.00506 D23 -3.13755 0.00000 0.00000 0.00001 0.00001 -3.13755 D24 0.00514 0.00000 0.00000 0.00000 0.00000 0.00515 D25 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D26 0.00781 0.00000 0.00000 0.00000 0.00000 0.00781 D27 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14154 D28 -0.00820 -0.00000 0.00000 -0.00000 -0.00000 -0.00820 D29 3.13836 -0.00000 0.00000 -0.00000 -0.00000 3.13836 D30 -0.92399 0.00000 0.00000 0.00002 0.00002 -0.92397 D31 1.24452 0.00000 0.00000 0.00002 0.00002 1.24453 D32 -2.99043 0.00000 0.00000 0.00002 0.00002 -2.99041 D33 -2.99451 0.00000 0.00000 0.00002 0.00002 -2.99450 D34 -0.82601 0.00000 0.00000 0.00002 0.00002 -0.82600 D35 1.22223 0.00000 0.00000 0.00002 0.00002 1.22224 D36 1.17262 0.00000 0.00000 0.00002 0.00002 1.17264 D37 -2.94206 0.00000 0.00000 0.00002 0.00002 -2.94205 D38 -0.89382 0.00000 0.00000 0.00002 0.00002 -0.89381 D39 1.16669 0.00000 0.00000 0.00000 0.00000 1.16669 D40 -0.91782 0.00000 0.00000 0.00000 0.00000 -0.91782 D41 -3.01885 0.00000 0.00000 0.00000 0.00000 -3.01885 D42 -3.06528 -0.00000 0.00000 0.00000 0.00000 -3.06528 D43 1.13340 -0.00000 0.00000 0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96762 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 0.00000 0.00001 0.00001 -3.09561 D49 0.04996 0.00000 0.00000 0.00001 0.00001 0.04996 D50 1.12695 0.00000 0.00000 0.00001 0.00001 1.12695 D51 -2.01067 0.00000 0.00000 0.00001 0.00001 -2.01066 D52 -0.98606 0.00000 0.00000 0.00001 0.00001 -0.98605 D53 2.15951 0.00000 0.00000 0.00001 0.00001 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12691 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06440 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 -0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06341 D62 -1.02534 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91789 0.00000 0.00000 0.00004 0.00004 1.91793 D64 -1.25100 0.00000 0.00000 0.00004 0.00004 -1.25096 D65 -2.18514 0.00000 0.00000 0.00004 0.00004 -2.18510 D66 0.92915 0.00000 0.00000 0.00004 0.00004 0.92919 D67 -0.12001 0.00000 0.00000 0.00004 0.00004 -0.11997 D68 2.99428 0.00000 0.00000 0.00004 0.00004 2.99432 D69 -0.00178 -0.00000 0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 0.00000 -0.00000 -0.00000 3.14072 D71 3.13600 0.00000 0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 -0.00000 -0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13860 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 0.00000 0.00000 0.00000 0.00000 3.13256 D84 -0.00775 -0.00000 0.00000 0.00000 0.00000 -0.00775 D85 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 0.00000 0.00001 0.00001 3.13858 D87 -3.14017 -0.00000 0.00000 -0.00001 -0.00001 -3.14018 D88 -0.00191 -0.00000 0.00000 0.00000 0.00000 -0.00191 D89 -3.11890 -0.00000 0.00000 0.00004 0.00004 -3.11886 D90 0.02294 0.00000 0.00000 0.00005 0.00005 0.02299 D91 0.02154 0.00000 0.00000 0.00005 0.00005 0.02159 D92 -3.11980 0.00000 0.00000 0.00005 0.00005 -3.11975 D93 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 -0.00000 0.00000 -0.00000 -0.00000 3.13804 D101 -3.14113 0.00000 0.00000 0.00001 0.00001 -3.14112 D102 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D103 0.00022 0.00000 0.00000 0.00000 0.00000 0.00023 D104 -3.13984 -0.00000 0.00000 0.00001 0.00001 -3.13983 D105 3.14139 -0.00000 0.00000 -0.00001 -0.00001 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00078 D107 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D108 -3.14057 0.00000 0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D111 3.13974 0.00000 0.00000 -0.00000 -0.00000 3.13973 D112 -0.00106 0.00000 0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D121 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000386 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-1.655825D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750628 -1.701466 2.561184 2 9 0 -3.564258 -1.136237 1.728174 3 9 0 -6.998749 -1.092893 -1.443870 4 8 0 -0.864812 0.296695 -1.249772 5 7 0 -2.135837 2.031928 0.742626 6 7 0 1.551009 -1.019925 0.226965 7 7 0 -1.833817 2.740113 -0.365778 8 7 0 -3.515601 3.729819 0.759694 9 7 0 8.659621 0.911085 -1.678058 10 6 0 -1.554955 -0.206904 -0.135108 11 6 0 -0.884075 -1.560101 0.255046 12 6 0 -1.434218 0.798754 1.032613 13 6 0 -3.029957 -0.450581 -0.476173 14 6 0 -0.801561 -2.504433 -0.945366 15 6 0 0.479734 -1.381738 0.865178 16 6 0 -3.962326 -0.899039 0.459824 17 6 0 -3.507842 -0.232091 -1.769782 18 6 0 2.650971 -0.965587 1.052785 19 6 0 -5.296986 -1.122423 0.166659 20 6 0 -4.838940 -0.442379 -2.115197 21 6 0 -3.140061 2.632462 1.397385 22 6 0 2.402165 -1.304355 2.359819 23 6 0 -5.712430 -0.884536 -1.134597 24 6 0 3.947820 -0.566674 0.488045 25 6 0 -2.691115 3.746048 -0.312407 26 6 0 5.110769 -0.518001 1.271239 27 6 0 4.033769 -0.223678 -0.869002 28 6 0 6.322874 -0.139001 0.720183 29 6 0 5.241014 0.156841 -1.431879 30 6 0 6.394996 0.201381 -0.638365 31 6 0 7.643385 0.592635 -1.211541 32 1 0 -1.525338 -2.012140 1.017949 33 1 0 -0.377064 1.029819 1.186957 34 1 0 -1.850422 0.392218 1.954290 35 1 0 -0.146629 -2.086781 -1.711472 36 1 0 -1.792551 -2.664997 -1.377561 37 1 0 -0.401327 -3.472380 -0.632971 38 1 0 -1.066607 1.250554 -1.305608 39 1 0 -2.801712 0.105666 -2.519924 40 1 0 -5.984018 -1.469459 0.929153 41 1 0 -5.197487 -0.269646 -3.123625 42 1 0 -3.552726 2.246363 2.319144 43 1 0 3.084784 -1.344141 3.196592 44 1 0 -2.712521 4.514123 -1.073441 45 1 0 5.075986 -0.779240 2.323637 46 1 0 3.135598 -0.259987 -1.474964 47 1 0 7.215966 -0.105231 1.334859 48 1 0 5.296452 0.420359 -2.482766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430760 0.000000 3 F 8.744351 4.675411 0.000000 4 O 4.596268 4.267138 6.292362 0.000000 5 N 5.057377 3.612335 6.180063 2.931925 0.000000 6 N 2.560017 5.332271 8.711795 3.122568 4.813787 7 N 5.913889 4.733408 6.521559 2.773212 1.349556 8 N 7.137572 4.961736 6.344018 4.780270 2.187893 9 N 9.346056 12.853683 15.787822 9.553833 11.120158 10 C 3.849600 2.893575 5.668574 1.404417 2.473906 11 C 2.830285 3.087580 6.363477 2.390092 3.835012 12 C 3.655294 2.960586 6.377720 2.405321 1.448130 13 C 5.008300 2.369545 4.135253 2.417588 2.906505 14 C 3.917900 4.080720 6.375430 2.818330 5.020775 15 C 1.747011 4.142331 7.832167 3.016281 4.302249 16 C 5.222216 1.350345 3.589080 3.734581 3.465055 17 C 6.249072 3.613359 3.610212 2.745111 3.649708 18 C 2.535367 6.254147 9.968280 4.388149 5.656397 19 C 6.530136 2.332566 2.343219 4.864601 4.502725 20 C 7.395749 4.108254 2.353428 4.133871 4.647161 21 C 5.939260 3.806896 6.069635 4.200000 1.340826 22 C 1.710503 6.002120 10.143469 5.125002 5.859997 23 C 7.489812 3.587959 1.339283 4.990789 4.982142 24 C 3.975889 7.635028 11.128189 5.189108 6.620305 25 C 7.055390 5.363120 6.576569 4.013984 2.087974 26 C 4.698444 8.709024 12.423476 6.536573 7.700316 27 C 4.972831 8.081343 11.081627 4.940836 6.763811 28 C 6.072932 9.988289 13.529918 7.465479 8.732882 29 C 6.289787 9.444089 12.303406 6.110142 7.915956 30 C 6.761423 10.323589 13.480223 7.286132 8.833638 31 C 8.185747 11.715041 14.740661 8.513428 10.075888 32 H 2.767330 2.329983 6.071557 3.302964 4.099146 33 H 3.258851 3.891391 7.434640 2.590948 2.072423 34 H 3.393714 2.307496 6.344944 3.353590 2.058698 35 H 4.382821 4.941142 6.928996 2.531780 5.190694 36 H 4.786425 3.888656 5.438788 3.106228 5.164702 37 H 3.829590 4.586579 7.060135 3.847231 5.932807 38 H 5.193153 4.597702 6.379747 0.976568 2.439069 39 H 6.457748 4.491118 4.495504 2.324083 3.846830 40 H 6.933456 2.569963 2.608202 5.837233 5.206054 41 H 8.351481 5.192145 2.596894 4.754381 5.442319 42 H 5.844894 3.433856 6.098031 4.874756 2.130485 43 H 2.445344 6.812432 11.102912 6.169424 6.683912 44 H 7.989834 6.364045 7.067361 4.607800 3.129210 45 H 4.428956 8.668094 12.652736 7.015695 7.900169 46 H 4.904736 7.477699 10.168564 4.045230 6.161056 47 H 6.771442 10.836554 14.517402 8.493576 9.611161 48 H 7.113936 9.933136 12.431461 6.284643 8.260704 6 7 8 9 10 6 N 0.000000 7 N 5.093749 0.000000 8 N 6.965228 2.252688 0.000000 9 N 7.608566 10.732179 12.732790 0.000000 10 C 3.230962 2.969155 4.488050 10.390773 0.000000 11 C 2.494436 4.447389 5.929827 10.046183 1.559949 12 C 3.587233 2.425707 3.605244 10.452078 1.545800 13 C 4.669454 3.409321 4.386224 11.829831 1.533406 14 C 3.018726 5.376499 7.009932 10.085463 2.550051 15 C 1.298405 4.884407 6.488594 8.867674 2.553579 16 C 5.519574 4.295998 4.660023 12.929062 2.574574 17 C 5.495421 3.688845 4.700536 12.221392 2.546873 18 C 1.376535 5.988144 7.756246 6.861726 4.435821 19 C 6.849027 5.214999 5.202814 14.224100 3.864199 20 C 6.830134 4.713755 5.236741 13.573287 3.841973 21 C 6.059368 2.196954 1.323584 12.314787 3.594870 22 C 2.313965 6.459888 7.932419 7.769709 4.804983 23 C 7.391192 5.364028 5.450382 14.493980 4.329291 24 C 2.453224 6.714997 8.616049 5.392294 5.549621 25 C 6.403205 1.322767 1.352568 11.778847 4.116810 26 C 3.743572 7.843622 9.629118 4.830630 6.819565 27 C 2.828295 6.592864 8.676161 4.831228 5.636729 28 C 4.877498 8.717811 10.571893 3.509220 7.924413 29 C 4.213393 7.606780 9.708114 3.509467 6.928140 30 C 5.069971 8.615848 10.612464 2.590978 7.976321 31 C 6.464263 9.754196 11.758004 1.162663 9.295560 32 H 3.327770 4.959210 6.082593 10.933759 2.142264 33 H 2.973298 2.730974 4.162087 9.480722 2.159807 34 H 4.067866 3.300848 3.916562 11.132124 2.193588 35 H 2.788851 5.287381 7.161667 9.302599 2.828824 36 H 4.057112 5.499148 6.959198 11.051088 2.764483 37 H 3.250483 6.381104 7.969309 10.119671 3.498866 38 H 3.788901 1.921113 4.050901 9.739275 1.932029 39 H 5.268637 3.538004 4.939637 11.520399 2.709142 40 H 7.581014 6.051571 5.757976 15.063224 4.726869 41 H 7.571761 5.289484 5.822768 13.982247 4.712028 42 H 6.410457 3.226026 2.152650 12.919056 4.004118 43 H 3.358015 7.318760 8.674596 7.741257 5.824149 44 H 7.105943 2.102384 2.149524 11.944583 4.950608 45 H 4.108459 8.207569 9.828169 5.631448 7.095237 46 H 2.446424 5.909821 8.071599 5.650441 4.878455 47 H 5.844300 9.637776 11.410739 3.492092 8.893829 48 H 4.842046 7.791254 9.955820 3.492746 7.269576 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901756 3.066627 0.000000 15 C 1.504675 2.906164 3.870943 2.486006 0.000000 16 C 3.155086 3.098697 1.395176 3.813435 4.486558 17 C 3.570391 3.635379 1.396259 3.628658 4.915838 18 C 3.672381 4.449952 5.905581 4.275585 2.218705 19 C 4.435443 4.400202 2.450311 4.832743 5.824574 20 C 4.744293 4.800131 2.441083 4.681988 6.168737 21 C 4.896120 2.530898 3.609362 6.111035 5.431386 22 C 3.910863 4.571911 6.187061 4.756921 2.436326 23 C 5.069567 5.082653 2.795979 5.174603 6.526040 24 C 4.938461 5.579183 7.045039 5.325992 3.582483 25 C 5.634058 3.474969 4.213470 6.560455 6.142897 26 C 6.169017 6.680392 8.326428 6.619281 4.728363 27 C 5.218687 5.878808 7.078278 5.346783 4.120637 28 C 7.360434 7.819812 9.434182 7.689401 5.975593 29 C 6.581058 7.144543 8.348132 6.620558 5.505769 30 C 7.542273 8.027803 9.448868 7.694551 6.305335 31 C 8.916430 9.353159 10.749386 8.998877 7.715492 32 H 1.094339 2.812409 2.633390 2.149607 2.107381 33 H 2.798786 1.093063 3.463441 4.149450 2.579390 34 H 2.762754 1.089947 2.829975 4.230686 3.124534 35 H 2.165274 4.184997 3.537894 1.091003 2.743818 36 H 2.170606 4.234964 2.692084 1.092994 3.440917 37 H 2.162968 4.699321 4.008186 1.093023 2.718731 38 H 3.220052 2.409676 2.727007 3.781528 3.745990 39 H 3.761990 3.869229 2.130358 3.645882 4.943599 40 H 5.145100 5.084897 3.426300 5.607393 6.464663 41 H 5.629051 5.707713 3.426358 5.391034 7.026957 42 H 5.086390 2.870333 3.919259 6.387175 5.615859 43 H 4.944812 5.449419 7.188720 5.797048 3.496168 44 H 6.481071 4.457969 5.010567 7.275184 6.979249 45 H 6.356976 6.821991 8.582148 6.943215 4.859593 46 H 4.565194 5.319031 6.248838 4.562809 3.713247 47 H 8.300199 8.702541 10.410478 8.673888 6.872183 48 H 7.043916 7.602828 8.608951 6.935688 6.136535 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640161 6.814388 0.000000 19 C 1.384617 2.782721 7.998740 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745215 4.286242 6.826475 4.501797 4.967803 22 C 6.654398 7.289139 1.372955 8.007495 8.555839 23 C 2.367541 2.385237 8.645096 1.386525 1.385663 24 C 7.917176 7.797219 1.469653 9.267070 9.165123 25 C 4.877412 4.314692 7.252664 5.542750 5.040448 26 C 9.117271 9.143851 2.509713 10.483644 10.510489 27 C 8.133844 7.595220 2.481094 9.430977 8.962466 28 C 10.316530 10.141576 3.778457 11.674530 11.520309 29 C 9.454888 8.764013 3.760549 10.735050 10.120844 30 C 10.473351 9.976683 4.270776 11.794192 11.348867 31 C 11.819944 11.195609 5.699072 13.126083 12.557718 32 H 2.736679 3.856209 4.305583 3.967571 4.822936 33 H 4.135616 4.487370 3.628863 5.466149 5.742815 34 H 2.891524 4.123774 4.787368 4.167561 5.117471 35 H 4.548055 3.839405 4.089591 5.566286 4.988471 36 H 3.347017 3.002515 5.342234 4.128586 3.842477 37 H 4.527362 4.630578 4.294450 5.489006 5.574076 38 H 4.015306 2.893669 4.928863 5.068993 4.213307 39 H 3.351918 1.084164 6.606330 3.866824 2.148129 40 H 2.152414 3.866107 8.650561 1.083440 3.410888 41 H 3.842247 2.165456 8.917681 3.400456 1.084122 42 H 3.676738 4.781639 7.099729 4.361692 5.342945 43 H 7.572963 8.328520 2.219775 8.915364 9.581945 44 H 5.763266 4.862507 7.957079 6.323604 5.493071 45 H 9.229260 9.525627 2.744174 10.600419 10.868417 46 H 7.384600 6.650037 2.668755 8.634072 8.002276 47 H 11.240553 11.164898 4.653919 12.608463 12.543418 48 H 9.804316 8.857179 4.628125 11.028171 10.178684 21 22 23 24 25 21 C 0.000000 22 C 6.865935 0.000000 23 C 5.039572 8.844990 0.000000 24 C 7.829395 2.537078 9.800737 0.000000 25 C 2.089262 7.654336 5.589870 7.957120 0.000000 26 C 8.832753 3.023226 11.093423 1.402929 9.031027 27 C 8.047228 3.775617 9.772188 1.402359 7.828958 28 C 9.883660 4.406633 12.200187 2.424391 9.869744 29 C 9.185633 4.956928 11.006852 2.425270 8.778058 30 C 10.048470 5.215271 12.166151 2.801318 9.758500 31 C 11.280518 6.619937 13.437475 4.229632 10.842248 32 H 4.931899 4.210327 4.841145 5.685563 6.023754 33 H 3.201077 3.814196 6.125398 4.662820 3.870507 34 H 2.644239 4.596446 5.107487 6.057142 4.134350 35 H 6.395066 4.866616 5.723314 4.890103 6.515649 36 H 6.130186 5.780571 4.312137 6.390251 6.560752 37 H 6.992289 4.638609 5.929282 5.349288 7.579683 38 H 3.676282 5.656438 5.115811 5.627077 3.138943 39 H 4.673808 7.271891 3.372226 7.419980 4.258843 40 H 5.013291 8.508944 2.162165 9.982535 6.291756 41 H 5.752805 9.428335 2.144642 9.837125 5.505510 42 H 1.081205 6.933252 5.137624 8.217317 3.149046 43 H 7.602579 1.080620 9.816384 2.947119 8.460739 44 H 3.135031 8.473604 6.176464 8.521319 1.081467 45 H 8.944332 2.725138 11.329625 2.165027 9.367755 46 H 7.483351 4.041558 8.876571 2.146431 7.165922 47 H 10.711963 5.065681 13.185179 3.407462 10.756212 48 H 9.545874 5.899337 11.167622 3.408631 8.920308 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410242 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451500 1.428315 32 H 6.806946 6.137006 8.074140 7.515960 8.388966 33 H 5.702557 5.025303 6.817124 6.259648 7.062500 34 H 7.053598 6.555456 8.282994 7.861935 8.645531 35 H 6.244826 4.653668 7.180616 5.842833 7.012852 36 H 7.699452 6.337560 8.754502 7.578704 8.706231 37 H 6.537397 5.502713 7.626094 6.756146 7.725708 38 H 6.922998 5.327083 7.787113 6.402987 7.564490 39 H 8.795978 7.039731 9.685878 8.116151 9.387698 40 H 11.140763 10.253847 12.380363 11.585365 12.589234 41 H 11.208775 9.502711 12.145396 10.583298 11.865245 42 H 9.154013 8.591873 10.284654 9.786018 10.577617 43 H 2.914465 4.322622 4.250905 5.322126 5.296512 44 H 9.592896 8.246270 10.320223 9.075963 10.086422 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146714 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788818 0.000000 33 H 8.382811 3.255858 0.000000 34 H 10.009746 2.600645 1.779359 0.000000 35 H 8.253091 3.058782 4.262298 4.741957 0.000000 36 H 9.983817 2.497217 4.715085 4.522295 1.776201 37 H 9.031970 2.474114 4.856184 4.871234 1.774238 38 H 8.735311 4.031689 2.595587 3.460930 3.485525 39 H 10.537982 4.316339 4.524814 4.583193 3.536932 40 H 13.947792 4.492462 6.144167 4.647942 6.436544 41 H 13.011056 5.802896 6.595923 6.117690 5.550435 42 H 11.855524 4.892674 3.584223 2.543385 6.828140 43 H 6.630504 5.142560 4.653892 5.377222 5.923059 44 H 11.074381 6.955244 4.764885 5.186566 7.110754 45 H 4.579417 6.841224 5.856663 7.034477 6.728111 46 H 4.595269 5.568570 4.592191 6.086506 3.763791 47 H 2.674670 8.952493 7.678823 9.101129 8.210632 48 H 2.674656 8.044183 6.784327 8.412257 6.042166 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982928 4.816757 0.000000 39 H 3.162274 4.703707 2.407472 0.000000 40 H 4.931393 6.133381 6.047607 4.950174 0.000000 41 H 4.514425 6.282039 4.762390 2.499010 4.299208 42 H 6.394162 7.165914 4.506800 5.344454 4.653020 43 H 6.815858 5.598921 6.651036 8.332546 9.348805 44 H 7.244212 8.325855 3.662488 4.640556 7.107484 45 H 8.026939 6.781998 7.417745 9.289848 11.168916 46 H 5.484543 4.851624 4.468663 6.039644 9.508417 47 H 9.750026 8.557640 8.798366 10.735814 13.276494 48 H 7.809921 7.144217 6.524067 8.104361 11.935728 41 42 43 44 45 41 H 0.000000 42 H 6.217659 0.000000 43 H 10.473571 7.597247 0.000000 44 H 5.767388 4.166331 9.282304 0.000000 45 H 11.639442 9.143794 2.246342 10.011028 0.000000 46 H 8.494615 8.087690 4.795978 7.560016 4.296988 47 H 13.190865 11.066324 4.697618 11.212190 2.451833 48 H 10.536107 10.232330 6.345080 9.104326 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479481 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760301 0.0623272 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3983543635 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.chk" B after Tr= -0.000001 0.000003 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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1890. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3135 590. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000545 -0.000002920 -0.000001829 2 9 0.000000390 -0.000002244 -0.000000707 3 9 -0.000000070 0.000001164 -0.000000188 4 8 -0.000000152 0.000001454 0.000000561 5 7 0.000000169 -0.000001170 0.000002413 6 7 0.000000072 -0.000000215 -0.000001371 7 7 -0.000000219 0.000000331 0.000003566 8 7 -0.000000322 -0.000000992 0.000004666 9 7 -0.000000098 0.000002511 -0.000000130 10 6 -0.000000067 0.000000222 0.000000017 11 6 0.000000226 -0.000000470 -0.000001484 12 6 0.000000038 -0.000001335 0.000001257 13 6 0.000000095 0.000000265 0.000000221 14 6 0.000000029 0.000001048 -0.000002618 15 6 0.000000085 -0.000000965 -0.000001554 16 6 0.000000082 -0.000000811 -0.000000415 17 6 -0.000000388 0.000001774 0.000000115 18 6 0.000000321 -0.000001086 -0.000001305 19 6 0.000000067 -0.000000588 -0.000000465 20 6 -0.000000197 0.000002102 0.000000259 21 6 -0.000000056 -0.000001673 0.000003620 22 6 0.000000317 -0.000002482 -0.000001738 23 6 -0.000000153 0.000000876 -0.000000123 24 6 0.000000047 -0.000000303 -0.000001064 25 6 -0.000000210 0.000000028 0.000004888 26 6 0.000000347 -0.000001121 -0.000001109 27 6 -0.000000068 0.000001253 -0.000000683 28 6 0.000000242 -0.000000348 -0.000001097 29 6 -0.000000014 0.000001994 -0.000000484 30 6 -0.000000015 0.000001140 -0.000000487 31 6 -0.000000790 0.000001689 0.000000029 32 1 0.000000221 -0.000001245 -0.000002000 33 1 0.000000069 -0.000001407 0.000001324 34 1 0.000000240 -0.000002368 0.000000829 35 1 -0.000000101 0.000001895 -0.000002270 36 1 -0.000000024 0.000001427 -0.000002696 37 1 0.000000130 0.000000678 -0.000003790 38 1 -0.000000265 0.000001342 0.000001707 39 1 -0.000000390 0.000002693 0.000000617 40 1 0.000000214 -0.000001487 -0.000000756 41 1 -0.000000397 0.000003201 0.000000516 42 1 0.000000140 -0.000003001 0.000003245 43 1 0.000000458 -0.000003480 -0.000001842 44 1 -0.000000437 0.000000987 0.000005654 45 1 0.000000378 -0.000002288 -0.000001526 46 1 -0.000000200 0.000001860 -0.000000671 47 1 0.000000107 -0.000001070 -0.000000996 48 1 -0.000000399 0.000003131 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005654 RMS 0.000001527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000449 RMS 0.000000070 Search for a local minimum. Step number 265 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 265 DE= -5.55D-11 DEPred=-1.66D-11 R= 3.35D+00 Trust test= 3.35D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-7.77417689D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22784 0.77216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 -0.00000 -0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 -0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 -0.00000 0.00000 2.53379 R10 2.45363 0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 -0.00000 -0.00000 0.00000 -0.00000 2.49967 R13 2.50121 0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 0.00000 -0.00000 0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 -0.00000 0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 -0.00000 0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 0.00000 -0.00000 0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 -0.00000 0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 0.00000 -0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 -0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 -0.00000 2.04877 R32 2.59451 0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 0.00000 0.00000 -0.00000 0.00000 2.77724 R34 2.62015 0.00000 -0.00000 0.00000 -0.00000 2.62015 R35 2.04741 0.00000 0.00000 -0.00000 0.00000 2.04741 R36 2.61852 0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 -0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 -0.00000 -0.00000 2.04208 R40 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 -0.00000 -0.00000 0.00000 -0.00000 2.04368 R43 2.61609 -0.00000 -0.00000 0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 -0.00000 -0.00000 0.00000 -0.00000 2.61785 R46 2.04861 0.00000 -0.00000 -0.00000 -0.00000 2.04860 R47 2.65015 -0.00000 -0.00000 0.00000 -0.00000 2.65015 R48 2.04979 -0.00000 -0.00000 0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 -0.00000 0.00000 -0.00000 2.64786 R50 2.05005 -0.00000 -0.00000 0.00000 -0.00000 2.05005 R51 2.69912 -0.00000 -0.00000 0.00000 -0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 0.00000 -0.00000 1.79352 A8 1.79146 -0.00000 -0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 -0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 -0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89624 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 -0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 -0.00000 0.00000 1.92531 A31 1.93063 -0.00000 -0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 -0.00000 -0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98258 -0.00000 -0.00000 0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 -0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 -0.00000 -0.00000 -0.00000 -0.00000 2.09265 A45 2.00047 -0.00000 -0.00000 -0.00000 -0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 0.00000 2.07751 A47 2.20521 0.00000 -0.00000 0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 -0.00000 -0.00000 -0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 -0.00000 -0.00000 0.00000 -0.00000 2.12153 A53 2.09512 0.00000 0.00000 0.00000 0.00000 2.09512 A54 1.92683 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0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09885 -0.00000 -0.00000 0.00000 -0.00000 2.09885 A77 2.09331 0.00000 0.00000 -0.00000 0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 -0.00000 -0.00000 2.09018 A79 2.10002 -0.00000 -0.00000 0.00000 -0.00000 2.10002 A80 2.09299 0.00000 0.00000 -0.00000 0.00000 2.09299 A81 2.09271 0.00000 0.00000 -0.00000 0.00000 2.09271 A82 2.09461 -0.00000 -0.00000 -0.00000 -0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14153 0.00000 0.00000 -0.00000 0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D2 3.12439 0.00000 0.00000 0.00000 0.00000 3.12439 D3 -0.00388 -0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14071 0.00000 0.00000 0.00000 0.00001 3.14071 D5 -2.81055 0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 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-0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 -0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00045 D121 0.00004 -0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000271 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-3.343792D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750629 -1.701438 2.561184 2 9 0 -3.564260 -1.136264 1.728161 3 9 0 -6.998741 -1.092902 -1.443894 4 8 0 -0.864812 0.296721 -1.249757 5 7 0 -2.135857 2.031927 0.742651 6 7 0 1.551014 -1.019920 0.226959 7 7 0 -1.833833 2.740125 -0.365743 8 7 0 -3.515634 3.729807 0.759726 9 7 0 8.659642 0.911023 -1.678076 10 6 0 -1.554958 -0.206893 -0.135101 11 6 0 -0.884071 -1.560090 0.255042 12 6 0 -1.434232 0.798754 1.032631 13 6 0 -3.029956 -0.450576 -0.476175 14 6 0 -0.801553 -2.504413 -0.945376 15 6 0 0.479737 -1.381725 0.865174 16 6 0 -3.962326 -0.899052 0.459813 17 6 0 -3.507839 -0.232071 -1.769783 18 6 0 2.650975 -0.965575 1.052781 19 6 0 -5.296983 -1.122442 0.166641 20 6 0 -4.838935 -0.442364 -2.115205 21 6 0 -3.140090 2.632446 1.397409 22 6 0 2.402166 -1.304330 2.359818 23 6 0 -5.712424 -0.884540 -1.134614 24 6 0 3.947827 -0.566673 0.488039 25 6 0 -2.691139 3.746053 -0.312368 26 6 0 5.110763 -0.517941 1.271247 27 6 0 4.033791 -0.223748 -0.869025 28 6 0 6.322872 -0.138957 0.720189 29 6 0 5.241040 0.156754 -1.431906 30 6 0 6.395010 0.201352 -0.638377 31 6 0 7.643402 0.592588 -1.211556 32 1 0 -1.525332 -2.012137 1.017942 33 1 0 -0.377081 1.029824 1.186981 34 1 0 -1.850439 0.392207 1.954301 35 1 0 -0.146624 -2.086753 -1.711480 36 1 0 -1.792543 -2.664980 -1.377572 37 1 0 -0.401314 -3.472361 -0.632988 38 1 0 -1.066612 1.250580 -1.305584 39 1 0 -2.801709 0.105700 -2.519918 40 1 0 -5.984015 -1.469493 0.929127 41 1 0 -5.197479 -0.269621 -3.123632 42 1 0 -3.552760 2.246335 2.319160 43 1 0 3.084784 -1.344114 3.196591 44 1 0 -2.712544 4.514136 -1.073394 45 1 0 5.075968 -0.779118 2.323661 46 1 0 3.135630 -0.260101 -1.474999 47 1 0 7.215954 -0.105141 1.334877 48 1 0 5.296490 0.420216 -2.482806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430758 0.000000 3 F 8.744352 4.675411 0.000000 4 O 4.596255 4.267137 6.292363 0.000000 5 N 5.057359 3.612340 6.180063 2.931925 0.000000 6 N 2.560017 5.332276 8.711796 3.122571 4.813805 7 N 5.913868 4.733414 6.521563 2.773212 1.349556 8 N 7.137554 4.961742 6.344013 4.780268 2.187893 9 N 9.346056 12.853700 15.787828 9.553849 11.120213 10 C 3.849591 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363477 2.390092 3.835011 12 C 3.655277 2.960587 6.377719 2.405321 1.448130 13 C 5.008296 2.369545 4.135253 2.417588 2.906504 14 C 3.917908 4.080708 6.375423 2.818334 5.020775 15 C 1.747011 4.142332 7.832168 3.016277 4.302251 16 C 5.222215 1.350345 3.589080 3.734581 3.465057 17 C 6.249069 3.613359 3.610212 2.745112 3.649705 18 C 2.535368 6.254152 9.968281 4.388146 5.656409 19 C 6.530137 2.332566 2.343219 4.864602 4.502726 20 C 7.395749 4.108254 2.353428 4.133872 4.647158 21 C 5.939244 3.806901 6.069630 4.199999 1.340826 22 C 1.710502 6.002123 10.143470 5.124992 5.859991 23 C 7.489813 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635037 11.128191 5.189111 6.620329 25 C 7.055369 5.363126 6.576570 4.013983 2.087973 26 C 4.698444 8.709025 12.423472 6.536561 7.700308 27 C 4.972832 8.081364 11.081636 4.940866 6.763884 28 C 6.072932 9.988294 13.529916 7.465474 8.732888 29 C 6.289788 9.444111 12.303415 6.110172 7.916033 30 C 6.761423 10.323603 13.480227 7.286144 8.833682 31 C 8.185746 11.715057 14.740666 8.513442 10.075938 32 H 2.767332 2.329977 6.071560 3.302964 4.099144 33 H 3.258827 3.891391 7.434639 2.590949 2.072422 34 H 3.393702 2.307498 6.344942 3.353590 2.058698 35 H 4.382829 4.941133 6.928986 2.531784 5.190696 36 H 4.786432 3.888641 5.438780 3.106235 5.164701 37 H 3.829605 4.586567 7.060130 3.847234 5.932807 38 H 5.193136 4.597703 6.379749 0.976568 2.439068 39 H 6.457744 4.491118 4.495504 2.324085 3.846825 40 H 6.933458 2.569963 2.608202 5.837233 5.206057 41 H 8.351480 5.192145 2.596894 4.754383 5.442315 42 H 5.844881 3.433859 6.098022 4.874754 2.130485 43 H 2.445343 6.812436 11.102913 6.169413 6.683903 44 H 7.989811 6.364052 7.067364 4.607799 3.129209 45 H 4.428956 8.668086 12.652728 7.015669 7.900126 46 H 4.904738 7.477728 10.168579 4.045284 6.161164 47 H 6.771442 10.836554 14.517396 8.493562 9.611148 48 H 7.113937 9.933165 12.431475 6.284688 8.260809 6 7 8 9 10 6 N 0.000000 7 N 5.093763 0.000000 8 N 6.965247 2.252688 0.000000 9 N 7.608567 10.732234 12.732861 0.000000 10 C 3.230969 2.969156 4.488048 10.390792 0.000000 11 C 2.494436 4.447389 5.929826 10.046183 1.559949 12 C 3.587251 2.425707 3.605244 10.452120 1.545800 13 C 4.669458 3.409322 4.386221 11.829845 1.533406 14 C 3.018719 5.376501 7.009930 10.085448 2.550052 15 C 1.298405 4.884406 6.488596 8.867675 2.553579 16 C 5.519578 4.296002 4.660024 12.929076 2.574573 17 C 5.495423 3.688845 4.700528 12.221401 2.546873 18 C 1.376535 5.988149 7.756259 6.861726 4.435824 19 C 6.849030 5.215004 5.202814 14.224111 3.864199 20 C 6.830135 4.713755 5.236732 13.573294 3.841973 21 C 6.059388 2.196954 1.323584 12.314852 3.594868 22 C 2.313965 6.459876 7.932414 7.769709 4.804979 23 C 7.391193 5.364031 5.450378 14.493988 4.329291 24 C 2.453224 6.715017 8.616078 5.392294 5.549629 25 C 6.403220 1.322767 1.352569 11.778912 4.116809 26 C 3.743573 7.843606 9.629109 4.830630 6.819560 27 C 2.828295 6.592940 8.676246 4.831228 5.636758 28 C 4.877499 8.717809 10.571901 3.509220 7.924414 29 C 4.213394 7.606862 9.708208 3.509467 6.928169 30 C 5.069972 8.615890 10.612519 2.590977 7.976336 31 C 6.464264 9.754246 11.758069 1.162663 9.295577 32 H 3.327769 4.959209 6.082590 10.933758 2.142264 33 H 2.973321 2.730973 4.162088 9.480771 2.159807 34 H 4.067885 3.300848 3.916562 11.132166 2.193589 35 H 2.788845 5.287385 7.161666 9.302585 2.828824 36 H 4.057107 5.499151 6.959194 11.051075 2.764483 37 H 3.250471 6.381106 7.969307 10.119644 3.498866 38 H 3.788907 1.921113 4.050899 9.739304 1.932029 39 H 5.268639 3.538001 4.939626 11.520408 2.709143 40 H 7.581017 6.051577 5.757979 15.063235 4.726869 41 H 7.571761 5.289483 5.822757 13.982251 4.712028 42 H 6.410478 3.226026 2.152651 12.919122 4.004115 43 H 3.358015 7.318745 8.674589 7.741257 5.824143 44 H 7.105957 2.102384 2.149524 11.944650 4.950608 45 H 4.108460 8.207516 9.828119 5.631447 7.095219 46 H 2.446425 5.909938 8.071721 5.650441 4.878501 47 H 5.844301 9.637754 11.410723 3.492093 8.893823 48 H 4.842046 7.791370 9.955950 3.492746 7.269616 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526590 0.000000 14 C 1.529562 3.901757 3.066623 0.000000 15 C 1.504675 2.906167 3.870944 2.486006 0.000000 16 C 3.155084 3.098697 1.395176 3.813427 4.486559 17 C 3.570393 3.635377 1.396259 3.628659 4.915838 18 C 3.672382 4.449964 5.905583 4.275583 2.218705 19 C 4.435442 4.400202 2.450311 4.832734 5.824575 20 C 4.744294 4.800129 2.441083 4.681986 6.168738 21 C 4.896119 2.530898 3.609359 6.111033 5.431390 22 C 3.910863 4.571907 6.187060 4.756924 2.436326 23 C 5.069567 5.082653 2.795979 5.174597 6.526041 24 C 4.938462 5.579205 7.045044 5.325986 3.582484 25 C 5.634057 3.474969 4.213470 6.560455 6.142896 26 C 6.169018 6.680388 8.326424 6.619288 4.728364 27 C 5.218688 5.878867 7.078298 5.346758 4.120638 28 C 7.360435 7.819820 9.434182 7.689403 5.975593 29 C 6.581059 7.144604 8.348153 6.620533 5.505770 30 C 7.542274 8.027838 9.448879 7.694539 6.305335 31 C 8.916431 9.353198 10.749398 8.998864 7.715492 32 H 1.094339 2.812405 2.633392 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149453 2.579393 34 H 2.762754 1.089947 2.829975 4.230685 3.124541 35 H 2.165274 4.185000 3.537889 1.091003 2.743818 36 H 2.170606 4.234963 2.692079 1.092994 3.440917 37 H 2.162968 4.699321 4.008183 1.093023 2.718731 38 H 3.220052 2.409676 2.727008 3.781531 3.745986 39 H 3.761994 3.869228 2.130359 3.645888 4.943599 40 H 5.145098 5.084898 3.426300 5.607382 6.464665 41 H 5.629053 5.707711 3.426358 5.391035 7.026957 42 H 5.086389 2.870332 3.919253 6.387170 5.615864 43 H 4.944812 5.449414 7.188718 5.797051 3.496168 44 H 6.481071 4.457969 5.010568 7.275185 6.979247 45 H 6.356978 6.821960 8.582134 6.943234 4.859594 46 H 4.565195 5.319118 6.248871 4.562768 3.713249 47 H 8.300200 8.702534 10.410471 8.673897 6.872184 48 H 7.043917 7.602908 8.608981 6.935653 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640164 6.814388 0.000000 19 C 1.384617 2.782721 7.998743 0.000000 20 C 2.758210 1.391170 8.149149 2.424692 0.000000 21 C 3.745215 4.286234 6.826490 4.501795 4.967795 22 C 6.654399 7.289136 1.372955 8.007497 8.555837 23 C 2.367541 2.385237 8.645097 1.386525 1.385663 24 C 7.917183 7.797222 1.469653 9.267075 9.165124 25 C 4.877416 4.314688 7.252672 5.542754 5.040445 26 C 9.117270 9.143844 2.509713 10.483642 10.510483 27 C 8.133863 7.595236 2.481094 9.430991 8.962478 28 C 10.316532 10.141573 3.778457 11.674531 11.520305 29 C 9.454907 8.764030 3.760549 10.735065 10.120856 30 C 10.473362 9.976690 4.270777 11.794201 11.348872 31 C 11.819957 11.195618 5.699072 13.126093 12.557724 32 H 2.736678 3.856214 4.305583 3.967572 4.822941 33 H 4.135616 4.487369 3.628877 5.466149 5.742814 34 H 2.891524 4.123773 4.787383 4.167560 5.117469 35 H 4.548046 3.839402 4.089589 5.566276 4.988465 36 H 3.347004 3.002517 5.342232 4.128573 3.842476 37 H 4.527354 4.630580 4.294446 5.488998 5.574075 38 H 4.015308 2.893670 4.928861 5.068996 4.213308 39 H 3.351918 1.084164 6.606328 3.866824 2.148128 40 H 2.152414 3.866107 8.650565 1.083440 3.410888 41 H 3.842247 2.165456 8.917679 3.400456 1.084122 42 H 3.676735 4.781629 7.099747 4.361687 5.342934 43 H 7.572964 8.328516 2.219775 8.915366 9.581943 44 H 5.763271 4.862504 7.957084 6.323609 5.493069 45 H 9.229251 9.525612 2.744174 10.600411 10.868405 46 H 7.384628 6.650065 2.668756 8.634094 8.002297 47 H 11.240550 11.164889 4.653919 12.608460 12.543409 48 H 9.804343 8.857205 4.628125 11.028193 10.178704 21 22 23 24 25 21 C 0.000000 22 C 6.865933 0.000000 23 C 5.039567 8.844990 0.000000 24 C 7.829424 2.537077 9.800739 0.000000 25 C 2.089262 7.654326 5.589870 7.957143 0.000000 26 C 8.832748 3.023225 11.093419 1.402929 9.031011 27 C 8.047306 3.775617 9.772200 1.402359 7.829040 28 C 9.883671 4.406633 12.200186 2.424391 9.869745 29 C 9.185718 4.956929 11.006864 2.425270 8.778149 30 C 10.048521 5.215271 12.166157 2.801318 9.758550 31 C 11.280577 6.619937 13.437482 4.229632 10.842307 32 H 4.931896 4.210328 4.841148 5.685563 6.023752 33 H 3.201078 3.814188 6.125397 4.662848 3.870506 34 H 2.644239 4.596448 5.107486 6.057166 4.134350 35 H 6.395066 4.866620 5.723305 4.890098 6.515650 36 H 6.130181 5.780574 4.312129 6.390246 6.560753 37 H 6.992286 4.638615 5.929277 5.349276 7.579683 38 H 3.676280 5.656426 5.115813 5.627084 3.138942 39 H 4.673799 7.271886 3.372226 7.419982 4.258835 40 H 5.013292 8.508948 2.162165 9.982541 6.291762 41 H 5.752795 9.428332 2.144642 9.837125 5.505505 42 H 1.081205 6.933254 5.137615 8.217348 3.149046 43 H 7.602575 1.080620 9.816385 2.947119 8.460726 44 H 3.135031 8.473592 6.176467 8.521340 1.081467 45 H 8.944290 2.725137 11.329615 2.165027 9.367698 46 H 7.483463 4.041560 8.876590 2.146431 7.166046 47 H 10.711953 5.065680 13.185174 3.407463 10.756189 48 H 9.545990 5.899337 11.167641 3.408631 8.920438 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411087 2.410241 1.402396 1.401186 0.000000 31 C 3.716430 3.716588 2.451652 2.451499 1.428315 32 H 6.806948 6.137005 8.074141 7.515958 8.388965 33 H 5.702553 5.025375 6.817133 6.259721 7.062543 34 H 7.053599 6.555512 8.283005 7.861991 8.645567 35 H 6.244834 4.653642 7.180620 5.842809 7.012842 36 H 7.699458 6.337539 8.754504 7.578682 8.706221 37 H 6.537408 5.502668 7.626097 6.756102 7.725686 38 H 6.922982 5.327131 7.787106 6.403037 7.564512 39 H 8.795970 7.039747 9.685872 8.116169 9.387704 40 H 11.140763 10.253861 12.380365 11.585380 12.589244 41 H 11.208768 9.502720 12.145390 10.583308 11.865247 42 H 9.154014 8.591949 10.284669 9.786100 10.577670 43 H 2.914464 4.322623 4.250904 5.322126 5.296512 44 H 9.592877 8.246354 10.320221 9.076057 10.086471 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396533 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382858 3.255854 0.000000 34 H 10.009786 2.600641 1.779359 0.000000 35 H 8.253078 3.058782 4.262305 4.741959 0.000000 36 H 9.983806 2.497217 4.715087 4.522291 1.776201 37 H 9.031944 2.474114 4.856186 4.871233 1.774238 38 H 8.735338 4.031689 2.595586 3.460930 3.485530 39 H 10.537989 4.316345 4.524813 4.583191 3.536934 40 H 13.947803 4.492462 6.144167 4.647942 6.436533 41 H 13.011059 5.802902 6.595922 6.117687 5.550430 42 H 11.855584 4.892670 3.584224 2.543385 6.828138 43 H 6.630503 5.142561 4.653882 5.377222 5.923063 44 H 11.074441 6.955243 4.764884 5.186565 7.110755 45 H 4.579417 6.841227 5.856624 7.034454 6.728130 46 H 4.595269 5.568568 4.592296 6.086582 3.763744 47 H 2.674670 8.952494 7.678815 9.101127 8.210642 48 H 2.674656 8.044180 6.784421 8.412330 6.042129 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982934 4.816759 0.000000 39 H 3.162284 4.703713 2.407472 0.000000 40 H 4.931378 6.133370 6.047610 4.950174 0.000000 41 H 4.514428 6.282041 4.762391 2.499009 4.299208 42 H 6.394153 7.165910 4.506798 5.344444 4.653017 43 H 6.815862 5.598928 6.651022 8.332541 9.348809 44 H 7.244214 8.325856 3.662487 4.640549 7.107491 45 H 8.026957 6.782031 7.417706 9.289831 11.168911 46 H 5.484507 4.851553 4.468746 6.039674 9.508437 47 H 9.750034 8.557654 8.798346 10.735803 13.276493 48 H 7.809889 7.144155 6.524141 8.104389 11.935748 41 42 43 44 45 41 H 0.000000 42 H 6.217646 0.000000 43 H 10.473568 7.597249 0.000000 44 H 5.767383 4.166331 9.282288 0.000000 45 H 11.639428 9.143759 2.246339 10.010966 0.000000 46 H 8.494632 8.087795 4.795980 7.560144 4.296988 47 H 13.190855 11.066320 4.697616 11.212161 2.451832 48 H 10.536124 10.232439 6.345081 9.104464 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976749287 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3150. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3430 3136. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3150. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3086 1655. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000414 -0.000002910 -0.000001872 2 9 0.000000275 -0.000002212 -0.000000824 3 9 -0.000000179 0.000001153 -0.000000207 4 8 -0.000000198 0.000001417 0.000000580 5 7 -0.000000037 -0.000000886 0.000002545 6 7 0.000000121 -0.000000173 -0.000001203 7 7 -0.000000410 0.000000193 0.000003770 8 7 -0.000000288 -0.000000923 0.000004797 9 7 -0.000000171 0.000002519 -0.000000085 10 6 -0.000000071 0.000000110 0.000000020 11 6 0.000000166 -0.000000420 -0.000001493 12 6 0.000000006 -0.000001119 0.000001221 13 6 -0.000000113 0.000000260 0.000000024 14 6 0.000000022 0.000000996 -0.000002644 15 6 0.000000257 -0.000000973 -0.000001589 16 6 0.000000245 -0.000000804 -0.000000300 17 6 -0.000000208 0.000001764 0.000000353 18 6 0.000000164 -0.000001059 -0.000001442 19 6 0.000000136 -0.000000568 -0.000000396 20 6 -0.000000227 0.000002088 0.000000223 21 6 0.000000254 -0.000002165 0.000003573 22 6 0.000000429 -0.000002521 -0.000001742 23 6 -0.000000097 0.000000900 -0.000000162 24 6 0.000000063 -0.000000311 -0.000001109 25 6 -0.000000101 0.000000116 0.000004574 26 6 0.000000222 -0.000001154 -0.000001161 27 6 -0.000000028 0.000001278 -0.000000683 28 6 0.000000183 -0.000000388 -0.000001082 29 6 -0.000000083 0.000001990 -0.000000331 30 6 -0.000000004 0.000001176 -0.000000653 31 6 -0.000000663 0.000001715 -0.000000031 32 1 0.000000268 -0.000001273 -0.000001989 33 1 0.000000093 -0.000001434 0.000001336 34 1 0.000000243 -0.000002394 0.000000815 35 1 -0.000000088 0.000001927 -0.000002265 36 1 -0.000000017 0.000001433 -0.000002691 37 1 0.000000142 0.000000669 -0.000003798 38 1 -0.000000251 0.000001329 0.000001682 39 1 -0.000000363 0.000002672 0.000000613 40 1 0.000000196 -0.000001484 -0.000000749 41 1 -0.000000414 0.000003193 0.000000510 42 1 0.000000120 -0.000002896 0.000003189 43 1 0.000000529 -0.000003466 -0.000001827 44 1 -0.000000473 0.000001039 0.000005648 45 1 0.000000349 -0.000002362 -0.000001467 46 1 -0.000000186 0.000001889 -0.000000616 47 1 0.000000162 -0.000001092 -0.000000988 48 1 -0.000000390 0.000003163 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005648 RMS 0.000001528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000054 Search for a local minimum. Step number 266 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 266 DE= 1.41D-11 DEPred=-3.34D-11 R=-4.22D-01 Trust test=-4.22D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.38274050D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48673 0.51327 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002279 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 -0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 -0.00000 0.00000 3.23238 R3 2.55178 -0.00000 -0.00000 0.00000 0.00000 2.55178 R4 2.53088 0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 -0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 -0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 -0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 -0.00000 0.00000 -0.00000 2.60127 R12 2.49967 -0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 0.00000 -0.00000 0.00000 0.00000 2.50121 R14 2.55598 0.00000 -0.00000 0.00000 0.00000 2.55598 R15 2.19711 0.00000 -0.00000 0.00000 0.00000 2.19711 R16 2.94788 0.00000 -0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 -0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 -0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 0.00000 0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 -0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -3.14142 D115 3.14042 0.00000 -0.00000 0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 0.00000 0.00000 -0.00083 D117 0.00022 -0.00000 -0.00000 0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 -0.00000 -0.00000 0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 -0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.122563D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750632 -1.701402 2.561199 2 9 0 -3.564267 -1.136276 1.728155 3 9 0 -6.998730 -1.092921 -1.443919 4 8 0 -0.864808 0.296731 -1.249742 5 7 0 -2.135873 2.031930 0.742657 6 7 0 1.551017 -1.019915 0.226966 7 7 0 -1.833838 2.740133 -0.365731 8 7 0 -3.515660 3.729802 0.759717 9 7 0 8.659647 0.910989 -1.678099 10 6 0 -1.554959 -0.206887 -0.135092 11 6 0 -0.884068 -1.560081 0.255055 12 6 0 -1.434245 0.798759 1.032642 13 6 0 -3.029954 -0.450576 -0.476175 14 6 0 -0.801548 -2.504407 -0.945361 15 6 0 0.479740 -1.381711 0.865185 16 6 0 -3.962326 -0.899061 0.459806 17 6 0 -3.507831 -0.232068 -1.769785 18 6 0 2.650979 -0.965563 1.052786 19 6 0 -5.296981 -1.122458 0.166625 20 6 0 -4.838923 -0.442367 -2.115215 21 6 0 -3.140118 2.632442 1.397402 22 6 0 2.402170 -1.304300 2.359827 23 6 0 -5.712416 -0.884553 -1.134631 24 6 0 3.947831 -0.566671 0.488038 25 6 0 -2.691150 3.746056 -0.312365 26 6 0 5.110776 -0.517972 1.271235 27 6 0 4.033787 -0.223724 -0.869022 28 6 0 6.322885 -0.138997 0.720171 29 6 0 5.241036 0.156770 -1.431907 30 6 0 6.395015 0.201335 -0.638390 31 6 0 7.643407 0.592562 -1.211574 32 1 0 -1.525327 -2.012128 1.017956 33 1 0 -0.377096 1.029834 1.187001 34 1 0 -1.850458 0.392211 1.954308 35 1 0 -0.146622 -2.086746 -1.711467 36 1 0 -1.792538 -2.664979 -1.377555 37 1 0 -0.401305 -3.472352 -0.632971 38 1 0 -1.066608 1.250590 -1.305568 39 1 0 -2.801699 0.105711 -2.519914 40 1 0 -5.984015 -1.469516 0.929106 41 1 0 -5.197463 -0.269621 -3.123643 42 1 0 -3.552798 2.246325 2.319147 43 1 0 3.084787 -1.344071 3.196601 44 1 0 -2.712549 4.514141 -1.073389 45 1 0 5.075988 -0.779171 2.323643 46 1 0 3.135619 -0.260053 -1.474987 47 1 0 7.215974 -0.105207 1.334850 48 1 0 5.296480 0.420249 -2.482804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430765 0.000000 3 F 8.744360 4.675411 0.000000 4 O 4.596244 4.267137 6.292363 0.000000 5 N 5.057348 3.612346 6.180063 2.931923 0.000000 6 N 2.560017 5.332282 8.711794 3.122568 4.813819 7 N 5.913851 4.733422 6.521571 2.773212 1.349556 8 N 7.137546 4.961749 6.344008 4.780264 2.187893 9 N 9.346055 12.853712 15.787820 9.553849 11.120243 10 C 3.849585 2.893574 5.668574 1.404417 2.473905 11 C 2.830286 3.087572 6.363477 2.390092 3.835011 12 C 3.655268 2.960590 6.377718 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417589 2.906504 14 C 3.917913 4.080697 6.375415 2.818338 5.020775 15 C 1.747011 4.142335 7.832169 3.016272 4.302253 16 C 5.222220 1.350345 3.589080 3.734581 3.465061 17 C 6.249069 3.613359 3.610212 2.745113 3.649701 18 C 2.535368 6.254162 9.968281 4.388141 5.656420 19 C 6.530144 2.332566 2.343219 4.864602 4.502730 20 C 7.395751 4.108254 2.353428 4.133873 4.647155 21 C 5.939239 3.806906 6.069622 4.199995 1.340827 22 C 1.710502 6.002133 10.143475 5.124981 5.859991 23 C 7.489819 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635048 11.128189 5.189107 6.620348 25 C 7.055355 5.363135 6.576576 4.013981 2.087973 26 C 4.698444 8.709044 12.423476 6.536564 7.700345 27 C 4.972832 8.081367 11.081626 4.940855 6.763888 28 C 6.072932 9.988311 13.529918 7.465477 8.732927 29 C 6.289788 9.444116 12.303404 6.110164 7.916043 30 C 6.761423 10.323615 13.480221 7.286142 8.833708 31 C 8.185746 11.715068 14.740658 8.513441 10.075967 32 H 2.767334 2.329973 6.071566 3.302965 4.099141 33 H 3.258810 3.891392 7.434639 2.590950 2.072422 34 H 3.393700 2.307500 6.344940 3.353590 2.058699 35 H 4.382834 4.941123 6.928972 2.531787 5.190697 36 H 4.786436 3.888623 5.438769 3.106243 5.164700 37 H 3.829614 4.586556 7.060124 3.847237 5.932807 38 H 5.193121 4.597706 6.379753 0.976568 2.439066 39 H 6.457741 4.491118 4.495504 2.324085 3.846819 40 H 6.933467 2.569963 2.608202 5.837234 5.206062 41 H 8.351482 5.192145 2.596894 4.754383 5.442310 42 H 5.844882 3.433860 6.098005 4.874749 2.130485 43 H 2.445343 6.812447 11.102919 6.169401 6.683900 44 H 7.989795 6.364062 7.067374 4.607797 3.129209 45 H 4.428956 8.668110 12.652738 7.015676 7.900173 46 H 4.904738 7.477724 10.168563 4.045264 6.161149 47 H 6.771442 10.836576 14.517402 8.493569 9.611196 48 H 7.113937 9.933165 12.431458 6.284676 8.260809 6 7 8 9 10 6 N 0.000000 7 N 5.093770 0.000000 8 N 6.965261 2.252688 0.000000 9 N 7.608566 10.732255 12.732900 0.000000 10 C 3.230973 2.969157 4.488046 10.390798 0.000000 11 C 2.494435 4.447390 5.929825 10.046181 1.559950 12 C 3.587267 2.425706 3.605244 10.452146 1.545800 13 C 4.669459 3.409328 4.386217 11.829846 1.533406 14 C 3.018713 5.376504 7.009926 10.085437 2.550052 15 C 1.298405 4.884403 6.488598 8.867674 2.553579 16 C 5.519581 4.296011 4.660025 12.929080 2.574573 17 C 5.495421 3.688848 4.700517 12.221395 2.546873 18 C 1.376535 5.988151 7.756273 6.861725 4.435826 19 C 6.849031 5.215013 5.202815 14.224112 3.864199 20 C 6.830132 4.713760 5.236722 13.573284 3.841973 21 C 6.059405 2.196954 1.323584 12.314892 3.594865 22 C 2.313965 6.459866 7.932417 7.769708 4.804977 23 C 7.391192 5.364039 5.450372 14.493982 4.329291 24 C 2.453224 6.715026 8.616101 5.392294 5.549633 25 C 6.403229 1.322767 1.352569 11.778940 4.116809 26 C 3.743572 7.843633 9.629156 4.830629 6.819571 27 C 2.828295 6.592933 8.676250 4.831227 5.636756 28 C 4.877499 8.717838 10.571951 3.509220 7.924425 29 C 4.213394 7.606862 9.708219 3.509466 6.928169 30 C 5.069971 8.615907 10.612552 2.590977 7.976342 31 C 6.464263 9.754265 11.758105 1.162663 9.295583 32 H 3.327769 4.959209 6.082588 10.933756 2.142264 33 H 2.973342 2.730970 4.162089 9.480804 2.159808 34 H 4.067904 3.300848 3.916563 11.132197 2.193589 35 H 2.788840 5.287388 7.161662 9.302574 2.828824 36 H 4.057102 5.499157 6.959189 11.051065 2.764484 37 H 3.250461 6.381108 7.969305 10.119625 3.498866 38 H 3.788906 1.921113 4.050895 9.739309 1.932030 39 H 5.268635 3.537999 4.939611 11.520398 2.709143 40 H 7.581019 6.051588 5.757984 15.063238 4.726869 41 H 7.571757 5.289486 5.822743 13.982236 4.712028 42 H 6.410498 3.226026 2.152651 12.919168 4.004111 43 H 3.358015 7.318730 8.674589 7.741257 5.824140 44 H 7.105962 2.102384 2.149524 11.944673 4.950608 45 H 4.108459 8.207553 9.828180 5.631447 7.095234 46 H 2.446426 5.909913 8.071701 5.650440 4.878490 47 H 5.844300 9.637792 11.410786 3.492092 8.893837 48 H 4.842046 7.791360 9.955947 3.492745 7.269612 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066619 0.000000 15 C 1.504675 2.906171 3.870944 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813417 4.486561 17 C 3.570395 3.635376 1.396259 3.628659 4.915838 18 C 3.672381 4.449977 5.905585 4.275579 2.218705 19 C 4.435440 4.400203 2.450311 4.832723 5.824577 20 C 4.744296 4.800128 2.441083 4.681983 6.168738 21 C 4.896118 2.530898 3.609352 6.111028 5.431395 22 C 3.910863 4.571910 6.187061 4.756925 2.436326 23 C 5.069567 5.082652 2.795979 5.174589 6.526042 24 C 4.938461 5.579224 7.045046 5.325980 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680421 8.326432 6.619275 4.728363 27 C 5.218687 5.878875 7.078293 5.346757 4.120638 28 C 7.360434 7.819853 9.434189 7.689390 5.975593 29 C 6.581058 7.144616 8.348148 6.620530 5.505770 30 C 7.542273 8.027862 9.448880 7.694530 6.305335 31 C 8.916429 9.353224 10.749399 8.998853 7.715491 32 H 1.094339 2.812401 2.633396 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149457 2.579396 34 H 2.762755 1.089947 2.829973 4.230685 3.124550 35 H 2.165274 4.185003 3.537882 1.091003 2.743819 36 H 2.170606 4.234962 2.692075 1.092994 3.440916 37 H 2.162968 4.699322 4.008181 1.093023 2.718730 38 H 3.220052 2.409675 2.727010 3.781535 3.745980 39 H 3.761997 3.869225 2.130359 3.645893 4.943598 40 H 5.145095 5.084899 3.426300 5.607370 6.464667 41 H 5.629055 5.707709 3.426358 5.391034 7.026957 42 H 5.086386 2.870333 3.919243 6.387163 5.615872 43 H 4.944812 5.449413 7.188719 5.797054 3.496168 44 H 6.481071 4.457969 5.010571 7.275186 6.979244 45 H 6.356976 6.822000 8.582147 6.943217 4.859594 46 H 4.565195 5.319112 6.248858 4.562775 3.713249 47 H 8.300199 8.702574 10.410482 8.673880 6.872183 48 H 7.043916 7.602913 8.608972 6.935653 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640169 6.814386 0.000000 19 C 1.384617 2.782721 7.998747 0.000000 20 C 2.758210 1.391170 8.149147 2.424692 0.000000 21 C 3.745214 4.286222 6.826507 4.501792 4.967782 22 C 6.654405 7.289134 1.372955 8.007504 8.555837 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917188 7.797218 1.469653 9.267079 9.165120 25 C 4.877422 4.314685 7.252677 5.542762 5.040444 26 C 9.117282 9.143846 2.509713 10.483652 10.510484 27 C 8.133860 7.595225 2.481094 9.430987 8.962465 28 C 10.316543 10.141573 3.778457 11.674540 11.520304 29 C 9.454905 8.764019 3.760549 10.735061 10.120843 30 C 10.473367 9.976685 4.270776 11.794203 11.348864 31 C 11.819961 11.195611 5.699071 13.126094 12.557715 32 H 2.736680 3.856220 4.305583 3.967575 4.822948 33 H 4.135616 4.487369 3.628892 5.466149 5.742813 34 H 2.891524 4.123770 4.787403 4.167559 5.117466 35 H 4.548035 3.839395 4.089586 5.566263 4.988456 36 H 3.346990 3.002520 5.342229 4.128557 3.842475 37 H 4.527346 4.630582 4.294439 5.488989 5.574075 38 H 4.015311 2.893672 4.928856 5.068999 4.213311 39 H 3.351918 1.084164 6.606323 3.866824 2.148128 40 H 2.152414 3.866107 8.650571 1.083440 3.410889 41 H 3.842247 2.165456 8.917675 3.400456 1.084122 42 H 3.676727 4.781613 7.099771 4.361676 5.342916 43 H 7.572971 8.328514 2.219775 8.915374 9.581944 44 H 5.763279 4.862503 7.957085 6.323619 5.493071 45 H 9.229268 9.525619 2.744174 10.600427 10.868411 46 H 7.384618 6.650046 2.668756 8.634082 8.002278 47 H 11.240565 11.164893 4.653918 12.608473 12.543412 48 H 9.804336 8.857189 4.628125 11.028183 10.178685 21 22 23 24 25 21 C 0.000000 22 C 6.865941 0.000000 23 C 5.039559 8.844994 0.000000 24 C 7.829450 2.537077 9.800738 0.000000 25 C 2.089262 7.654320 5.589875 7.957156 0.000000 26 C 8.832796 3.023226 11.093424 1.402929 9.031045 27 C 8.047315 3.775617 9.772191 1.402359 7.829035 28 C 9.883721 4.406633 12.200189 2.424391 9.869782 29 C 9.185733 4.956928 11.006854 2.425270 8.778151 30 C 10.048557 5.215271 12.166153 2.801317 9.758572 31 C 11.280615 6.619936 13.437477 4.229631 10.842332 32 H 4.931892 4.210329 4.841154 5.685563 6.023752 33 H 3.201080 3.814187 6.125397 4.662872 3.870505 34 H 2.644240 4.596459 5.107483 6.057191 4.134350 35 H 6.395063 4.866621 5.723292 4.890092 6.515650 36 H 6.130173 5.780575 4.312119 6.390240 6.560754 37 H 6.992283 4.638617 5.929272 5.349264 7.579683 38 H 3.676276 5.656412 5.115817 5.627083 3.138939 39 H 4.673785 7.271881 3.372226 7.419975 4.258827 40 H 5.013293 8.508957 2.162165 9.982547 6.291772 41 H 5.752781 9.428331 2.144642 9.837117 5.505501 42 H 1.081205 6.933270 5.137599 8.217381 3.149046 43 H 7.602580 1.080620 9.816390 2.947119 8.460715 44 H 3.135031 8.473581 6.176475 8.521348 1.081467 45 H 8.944352 2.725137 11.329626 2.165027 9.367745 46 H 7.483450 4.041559 8.876574 2.146432 7.166020 47 H 10.712016 5.065680 13.185181 3.407462 10.756238 48 H 9.545993 5.899337 11.167625 3.408630 8.920427 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806946 6.137004 8.074140 7.515958 8.388964 33 H 5.702591 5.025388 6.817173 6.259739 7.062574 34 H 7.053638 6.555525 8.283044 7.862009 8.645596 35 H 6.244822 4.653642 7.180607 5.842805 7.012832 36 H 7.699446 6.337538 8.754492 7.578680 8.706212 37 H 6.537385 5.502667 7.626072 6.756096 7.725669 38 H 6.922991 5.327119 7.787116 6.403029 7.564514 39 H 8.795968 7.039733 9.685869 8.116154 9.387695 40 H 11.140776 10.253859 12.380377 11.585377 12.589248 41 H 11.208766 9.502704 12.145385 10.583291 11.865236 42 H 9.154069 8.591964 10.284727 9.786122 10.577712 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592906 8.246343 10.320253 9.076053 10.086488 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788815 0.000000 33 H 8.382890 3.255848 0.000000 34 H 10.009816 2.600637 1.779359 0.000000 35 H 8.253068 3.058782 4.262313 4.741961 0.000000 36 H 9.983795 2.497216 4.715089 4.522287 1.776201 37 H 9.031926 2.474114 4.856188 4.871233 1.774238 38 H 8.735342 4.031689 2.595585 3.460929 3.485533 39 H 10.537979 4.316352 4.524812 4.583188 3.536932 40 H 13.947806 4.492463 6.144168 4.647941 6.436518 41 H 13.011045 5.802909 6.595921 6.117684 5.550422 42 H 11.855629 4.892664 3.584228 2.543385 6.828133 43 H 6.630503 5.142562 4.653875 5.377231 5.923065 44 H 11.074462 6.955243 4.764882 5.186566 7.110755 45 H 4.579416 6.841225 5.856670 7.034501 6.728114 46 H 4.595268 5.568568 4.592293 6.086582 3.763753 47 H 2.674669 8.952492 7.678860 9.101173 8.210625 48 H 2.674656 8.044180 6.784432 8.412340 6.042130 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982943 4.816761 0.000000 39 H 3.162296 4.703720 2.407472 0.000000 40 H 4.931359 6.133359 6.047614 4.950174 0.000000 41 H 4.514430 6.282043 4.762394 2.499009 4.299208 42 H 6.394140 7.165904 4.506794 5.344427 4.653010 43 H 6.815864 5.598932 6.651006 8.332535 9.348820 44 H 7.244218 8.325856 3.662485 4.640543 7.107505 45 H 8.026941 6.782000 7.417721 9.289834 11.168929 46 H 5.484514 4.851565 4.468720 6.039652 9.508428 47 H 9.750019 8.557624 8.798362 10.735803 13.276509 48 H 7.809890 7.144156 6.524127 8.104369 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217626 0.000000 43 H 10.473567 7.597263 0.000000 44 H 5.767383 4.166331 9.282272 0.000000 45 H 11.639431 9.143828 2.246341 10.011009 0.000000 46 H 8.494611 8.087788 4.795979 7.560111 4.296988 47 H 13.190853 11.066391 4.697617 11.212206 2.451832 48 H 10.536101 10.232449 6.345081 9.104446 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623268 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3974610702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3539 3024. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000463 -0.000002871 -0.000002023 2 9 0.000000308 -0.000002245 -0.000000636 3 9 -0.000000102 0.000001158 -0.000000179 4 8 -0.000000226 0.000001296 0.000000566 5 7 0.000000043 -0.000001028 0.000002713 6 7 0.000000041 -0.000000188 -0.000001276 7 7 -0.000000150 0.000000277 0.000003342 8 7 -0.000000035 -0.000001197 0.000004833 9 7 -0.000000312 0.000002468 -0.000000014 10 6 0.000000061 -0.000000074 0.000000103 11 6 0.000000117 -0.000000326 -0.000001579 12 6 0.000000118 -0.000001355 0.000001191 13 6 0.000000007 0.000000393 -0.000000071 14 6 0.000000037 0.000000995 -0.000002635 15 6 0.000000195 -0.000000982 -0.000001514 16 6 0.000000043 -0.000000821 -0.000000379 17 6 -0.000000225 0.000001757 0.000000321 18 6 0.000000194 -0.000001026 -0.000001301 19 6 0.000000060 -0.000000561 -0.000000493 20 6 -0.000000305 0.000002051 0.000000304 21 6 -0.000000166 -0.000001640 0.000003551 22 6 0.000000417 -0.000002600 -0.000001656 23 6 -0.000000064 0.000000920 -0.000000147 24 6 0.000000139 -0.000000330 -0.000001016 25 6 -0.000000438 0.000000139 0.000004910 26 6 0.000000260 -0.000001105 -0.000001198 27 6 -0.000000157 0.000001231 -0.000000771 28 6 0.000000037 -0.000000414 -0.000000967 29 6 -0.000000105 0.000001960 -0.000000383 30 6 -0.000000009 0.000001149 -0.000000519 31 6 -0.000000248 0.000001859 -0.000000251 32 1 0.000000271 -0.000001302 -0.000001981 33 1 0.000000081 -0.000001375 0.000001337 34 1 0.000000217 -0.000002381 0.000000833 35 1 -0.000000099 0.000001930 -0.000002249 36 1 -0.000000012 0.000001433 -0.000002690 37 1 0.000000141 0.000000684 -0.000003805 38 1 -0.000000266 0.000001452 0.000001658 39 1 -0.000000339 0.000002658 0.000000609 40 1 0.000000235 -0.000001476 -0.000000761 41 1 -0.000000404 0.000003200 0.000000514 42 1 0.000000168 -0.000002903 0.000003150 43 1 0.000000522 -0.000003460 -0.000001851 44 1 -0.000000435 0.000001018 0.000005615 45 1 0.000000360 -0.000002328 -0.000001454 46 1 -0.000000214 0.000001860 -0.000000609 47 1 0.000000162 -0.000001058 -0.000000995 48 1 -0.000000385 0.000003159 -0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005615 RMS 0.000001525 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 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= 3.18D-12 DEPred=-1.12D-11 R=-2.84D-01 Trust test=-2.84D-01 RLast= 8.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-9.45110095D-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: 0.70883 0.29117 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 -0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 0.00000 -0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 -0.00000 0.00000 -0.00000 2.55178 R4 2.53088 -0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 -0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53379 0.00000 -0.00000 0.00000 0.00000 2.53379 R10 2.45363 -0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 -0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 -0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 -0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 -0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 0.00000 -0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 -0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 0.00000 2.06170 R27 2.06546 -0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 -0.00000 -0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 -0.00000 0.00000 -0.00000 2.61655 R30 2.62893 -0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 -0.00000 -0.00000 -0.00000 2.61852 R37 2.04869 -0.00000 0.00000 -0.00000 -0.00000 2.04869 R38 2.04318 -0.00000 -0.00000 0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 0.00000 0.00000 0.00000 0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 -0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 0.00000 -0.00000 0.00000 0.00000 2.04861 R47 2.65014 -0.00000 0.00000 -0.00000 -0.00000 2.65014 R48 2.04979 -0.00000 0.00000 -0.00000 -0.00000 2.04979 R49 2.64786 -0.00000 0.00000 -0.00000 -0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 -0.00000 0.00000 -0.00000 -0.00000 2.69912 A1 1.56374 0.00000 0.00000 0.00000 0.00000 1.56374 A2 1.86929 0.00000 -0.00000 0.00000 -0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 -0.00000 -0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 0.00000 -0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 -0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 -0.00000 0.00000 0.00000 1.90487 A11 1.93172 -0.00000 -0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 -0.00000 0.00000 -0.00000 1.91965 A13 1.90865 0.00000 -0.00000 0.00000 -0.00000 1.90865 A14 1.92467 -0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 0.00000 0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 -0.00000 -0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 0.00000 -0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 -0.00000 -0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 -0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 -0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 -0.00000 0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 -0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 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0.00000 0.00000 1.13340 D44 -0.96763 -0.00000 0.00000 0.00000 0.00000 -0.96763 D45 -0.95885 0.00000 0.00000 0.00000 0.00000 -0.95885 D46 -3.04336 0.00000 0.00000 0.00000 0.00000 -3.04336 D47 1.13880 0.00000 0.00000 0.00000 0.00000 1.13880 D48 -3.09561 0.00000 0.00000 0.00000 0.00000 -3.09561 D49 0.04996 0.00000 0.00000 0.00000 0.00000 0.04996 D50 1.12695 0.00000 0.00000 0.00000 0.00000 1.12695 D51 -2.01067 0.00000 0.00000 0.00000 0.00000 -2.01067 D52 -0.98606 0.00000 0.00000 0.00000 0.00000 -0.98605 D53 2.15951 0.00000 0.00000 0.00000 0.00000 2.15952 D54 1.12690 -0.00000 0.00000 0.00000 0.00000 1.12690 D55 -0.97567 -0.00000 0.00000 0.00000 0.00000 -0.97567 D56 -3.06441 -0.00000 0.00000 0.00000 0.00000 -3.06441 D57 -1.06921 0.00000 0.00000 0.00000 0.00000 -1.06921 D58 3.11140 0.00000 0.00000 0.00000 0.00000 3.11140 D59 1.02267 0.00000 0.00000 0.00000 0.00000 1.02267 D60 -3.11721 0.00000 0.00000 0.00000 0.00000 -3.11721 D61 1.06340 0.00000 0.00000 0.00000 0.00000 1.06340 D62 -1.02533 0.00000 0.00000 0.00000 0.00000 -1.02533 D63 1.91791 -0.00000 0.00000 0.00000 0.00001 1.91791 D64 -1.25099 0.00000 0.00000 0.00000 0.00001 -1.25098 D65 -2.18513 -0.00000 0.00000 0.00000 0.00001 -2.18512 D66 0.92916 0.00000 0.00000 0.00000 0.00001 0.92917 D67 -0.12000 -0.00000 0.00000 0.00000 0.00001 -0.11999 D68 2.99429 0.00000 0.00000 0.00000 0.00001 2.99430 D69 -0.00178 -0.00000 -0.00000 -0.00000 -0.00000 -0.00178 D70 3.14072 -0.00000 -0.00000 0.00000 -0.00000 3.14072 D71 3.13600 0.00000 -0.00000 -0.00000 -0.00000 3.13600 D72 -0.00468 -0.00000 -0.00000 -0.00000 -0.00000 -0.00468 D73 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D74 0.00844 0.00000 0.00000 0.00000 0.00000 0.00844 D75 0.00385 0.00000 0.00000 0.00000 0.00000 0.00385 D76 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D77 -3.13861 -0.00000 0.00000 0.00000 0.00000 -3.13861 D78 0.00301 -0.00000 0.00000 0.00000 0.00000 0.00301 D79 0.00209 -0.00000 0.00000 0.00000 0.00000 0.00209 D80 -3.13948 0.00000 0.00000 0.00000 0.00000 -3.13948 D81 -0.00055 -0.00000 -0.00000 -0.00000 -0.00000 -0.00055 D82 -3.14086 -0.00000 -0.00000 -0.00000 -0.00000 -3.14086 D83 3.13256 -0.00000 0.00000 -0.00000 -0.00000 3.13256 D84 -0.00775 -0.00000 -0.00000 -0.00000 -0.00000 -0.00775 D85 0.00032 -0.00000 -0.00000 -0.00000 -0.00000 0.00032 D86 3.13858 0.00000 -0.00000 0.00000 -0.00000 3.13858 D87 -3.14017 -0.00000 -0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 -0.00000 -0.00000 -0.00000 -0.00000 -0.00191 D89 -3.11887 -0.00000 -0.00001 -0.00000 -0.00001 -3.11888 D90 0.02297 -0.00000 -0.00001 -0.00000 -0.00001 0.02296 D91 0.02158 -0.00000 -0.00001 -0.00000 -0.00001 0.02157 D92 -3.11977 -0.00000 -0.00001 -0.00000 -0.00001 -3.11978 D93 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D94 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D95 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D96 -3.14006 0.00000 0.00000 0.00000 0.00000 -3.14006 D97 3.14075 0.00000 -0.00000 0.00000 0.00000 3.14075 D98 -0.00229 -0.00000 -0.00000 -0.00000 -0.00000 -0.00229 D99 -0.00210 0.00000 -0.00000 0.00000 0.00000 -0.00210 D100 3.13804 -0.00000 -0.00000 -0.00000 -0.00000 3.13804 D101 -3.14112 0.00000 -0.00000 0.00000 0.00000 -3.14112 D102 0.00200 -0.00000 -0.00000 0.00000 -0.00000 0.00200 D103 0.00023 0.00000 -0.00000 0.00000 -0.00000 0.00022 D104 -3.13983 -0.00000 -0.00000 -0.00000 -0.00000 -3.13984 D105 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 -0.00000 0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 0.00000 -0.00000 0.00000 0.00004 D108 -3.14057 -0.00000 0.00000 0.00000 0.00000 -3.14057 D109 -0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00035 D110 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D111 3.13973 0.00000 0.00000 0.00000 0.00000 3.13973 D112 -0.00106 0.00000 0.00000 0.00000 0.00000 -0.00106 D113 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D114 -3.14142 -0.00000 -0.00000 0.00000 0.00000 -3.14142 D115 3.14042 -0.00000 -0.00000 -0.00000 -0.00000 3.14042 D116 -0.00083 0.00000 -0.00000 -0.00000 -0.00000 -0.00083 D117 0.00022 0.00000 0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 -0.00000 -0.00000 -0.00000 -0.00000 -3.14125 D119 3.14102 0.00000 0.00000 0.00000 0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 0.00000 -0.00000 0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 0.00000 -0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.234737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750630 -1.701423 2.561192 2 9 0 -3.564264 -1.136267 1.728159 3 9 0 -6.998736 -1.092911 -1.443905 4 8 0 -0.864810 0.296723 -1.249751 5 7 0 -2.135863 2.031928 0.742651 6 7 0 1.551015 -1.019918 0.226964 7 7 0 -1.833834 2.740128 -0.365741 8 7 0 -3.515643 3.729807 0.759718 9 7 0 8.659641 0.911014 -1.678087 10 6 0 -1.554958 -0.206891 -0.135097 11 6 0 -0.884070 -1.560087 0.255050 12 6 0 -1.434238 0.798757 1.032635 13 6 0 -3.029955 -0.450577 -0.476174 14 6 0 -0.801552 -2.504413 -0.945367 15 6 0 0.479738 -1.381719 0.865181 16 6 0 -3.962326 -0.899056 0.459810 17 6 0 -3.507834 -0.232072 -1.769784 18 6 0 2.650977 -0.965570 1.052784 19 6 0 -5.296982 -1.122448 0.166634 20 6 0 -4.838929 -0.442368 -2.115210 21 6 0 -3.140101 2.632446 1.397403 22 6 0 2.402168 -1.304317 2.359823 23 6 0 -5.712420 -0.884546 -1.134622 24 6 0 3.947828 -0.566672 0.488039 25 6 0 -2.691141 3.746054 -0.312371 26 6 0 5.110771 -0.517964 1.271240 27 6 0 4.033786 -0.223727 -0.869021 28 6 0 6.322879 -0.138983 0.720178 29 6 0 5.241035 0.156773 -1.431904 30 6 0 6.395010 0.201347 -0.638383 31 6 0 7.643402 0.592580 -1.211564 32 1 0 -1.525330 -2.012133 1.017951 33 1 0 -0.377087 1.029828 1.186990 34 1 0 -1.850448 0.392210 1.954304 35 1 0 -0.146624 -2.086753 -1.711472 36 1 0 -1.792541 -2.664981 -1.377561 37 1 0 -0.401311 -3.472358 -0.632977 38 1 0 -1.066609 1.250582 -1.305578 39 1 0 -2.801703 0.105702 -2.519917 40 1 0 -5.984016 -1.469501 0.929118 41 1 0 -5.197470 -0.269624 -3.123638 42 1 0 -3.552776 2.246334 2.319152 43 1 0 3.084786 -1.344095 3.196597 44 1 0 -2.712543 4.514137 -1.073397 45 1 0 5.075981 -0.779160 2.323649 46 1 0 3.135620 -0.260063 -1.474988 47 1 0 7.215966 -0.105186 1.334860 48 1 0 5.296479 0.420250 -2.482800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430763 0.000000 3 F 8.744356 4.675411 0.000000 4 O 4.596250 4.267138 6.292363 0.000000 5 N 5.057356 3.612343 6.180063 2.931924 0.000000 6 N 2.560017 5.332279 8.711794 3.122569 4.813810 7 N 5.913862 4.733418 6.521567 2.773212 1.349556 8 N 7.137552 4.961746 6.344013 4.780266 2.187893 9 N 9.346055 12.853704 15.787822 9.553846 11.120221 10 C 3.849589 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087574 6.363477 2.390092 3.835012 12 C 3.655275 2.960588 6.377719 2.405321 1.448130 13 C 5.008297 2.369545 4.135253 2.417588 2.906504 14 C 3.917910 4.080704 6.375419 2.818335 5.020775 15 C 1.747011 4.142334 7.832168 3.016275 4.302252 16 C 5.222218 1.350345 3.589080 3.734581 3.465059 17 C 6.249069 3.613359 3.610212 2.745112 3.649703 18 C 2.535368 6.254157 9.968281 4.388144 5.656414 19 C 6.530141 2.332566 2.343219 4.864602 4.502728 20 C 7.395750 4.108254 2.353428 4.133872 4.647157 21 C 5.939244 3.806904 6.069628 4.199997 1.340827 22 C 1.710502 6.002129 10.143473 5.124988 5.859992 23 C 7.489816 3.587959 1.339283 4.990790 4.982142 24 C 3.975889 7.635042 11.128189 5.189108 6.620336 25 C 7.055364 5.363131 6.576574 4.013982 2.087973 26 C 4.698444 8.709036 12.423475 6.536564 7.700329 27 C 4.972832 8.081363 11.081629 4.940856 6.763877 28 C 6.072932 9.988303 13.529917 7.465475 8.732908 29 C 6.289788 9.444111 12.303407 6.110164 7.916029 30 C 6.761423 10.323608 13.480223 7.286141 8.833690 31 C 8.185746 11.715061 14.740660 8.513439 10.075947 32 H 2.767333 2.329976 6.071563 3.302964 4.099143 33 H 3.258821 3.891392 7.434639 2.590949 2.072422 34 H 3.393703 2.307499 6.344941 3.353590 2.058699 35 H 4.382830 4.941129 6.928979 2.531785 5.190696 36 H 4.786433 3.888633 5.438774 3.106238 5.164701 37 H 3.829608 4.586563 7.060127 3.847235 5.932807 38 H 5.193130 4.597705 6.379751 0.976568 2.439067 39 H 6.457743 4.491118 4.495504 2.324085 3.846823 40 H 6.933463 2.569963 2.608202 5.837233 5.206060 41 H 8.351481 5.192145 2.596894 4.754382 5.442313 42 H 5.844884 3.433860 6.098016 4.874752 2.130485 43 H 2.445343 6.812442 11.102917 6.169408 6.683903 44 H 7.989806 6.364057 7.067370 4.607798 3.129209 45 H 4.428956 8.668100 12.652734 7.015675 7.900156 46 H 4.904737 7.477723 10.168568 4.045266 6.161143 47 H 6.771442 10.836566 14.517399 8.493567 9.611174 48 H 7.113937 9.933162 12.431463 6.284676 8.260796 6 7 8 9 10 6 N 0.000000 7 N 5.093765 0.000000 8 N 6.965252 2.252688 0.000000 9 N 7.608566 10.732237 12.732872 0.000000 10 C 3.230970 2.969156 4.488047 10.390792 0.000000 11 C 2.494436 4.447390 5.929826 10.046182 1.559950 12 C 3.587257 2.425707 3.605244 10.452129 1.545800 13 C 4.669458 3.409325 4.386220 11.829843 1.533406 14 C 3.018717 5.376502 7.009928 10.085444 2.550052 15 C 1.298405 4.884404 6.488597 8.867674 2.553579 16 C 5.519579 4.296006 4.660025 12.929076 2.574573 17 C 5.495421 3.688846 4.700524 12.221395 2.546873 18 C 1.376535 5.988149 7.756265 6.861725 4.435825 19 C 6.849030 5.215008 5.202816 14.224109 3.864199 20 C 6.830133 4.713758 5.236729 13.573286 3.841973 21 C 6.059394 2.196954 1.323584 12.314864 3.594867 22 C 2.313965 6.459872 7.932416 7.769709 4.804978 23 C 7.391192 5.364035 5.450377 14.493982 4.329291 24 C 2.453224 6.715019 8.616086 5.392294 5.549630 25 C 6.403223 1.322767 1.352569 11.778917 4.116809 26 C 3.743572 7.843622 9.629134 4.830629 6.819567 27 C 2.828295 6.592927 8.676237 4.831227 5.636753 28 C 4.877499 8.717824 10.571925 3.509220 7.924419 29 C 4.213394 7.606852 9.708202 3.509466 6.928165 30 C 5.069971 8.615893 10.612529 2.590977 7.976337 31 C 6.464263 9.754249 11.758079 1.162663 9.295577 32 H 3.327769 4.959209 6.082590 10.933757 2.142264 33 H 2.973329 2.730972 4.162088 9.480782 2.159807 34 H 4.067893 3.300848 3.916562 11.132177 2.193589 35 H 2.788843 5.287385 7.161664 9.302581 2.828824 36 H 4.057105 5.499154 6.959192 11.051071 2.764484 37 H 3.250467 6.381107 7.969307 10.119637 3.498866 38 H 3.788906 1.921113 4.050898 9.739302 1.932030 39 H 5.268636 3.538000 4.939621 11.520400 2.709143 40 H 7.581018 6.051582 5.757982 15.063235 4.726869 41 H 7.571758 5.289485 5.822752 13.982241 4.712028 42 H 6.410486 3.226026 2.152651 12.919137 4.004114 43 H 3.358015 7.318739 8.674590 7.741257 5.824143 44 H 7.105958 2.102384 2.149524 11.944652 4.950608 45 H 4.108460 8.207542 9.828156 5.631447 7.095229 46 H 2.446425 5.909911 8.071696 5.650440 4.878490 47 H 5.844300 9.637776 11.410757 3.492092 8.893831 48 H 4.842046 7.791350 9.955932 3.492745 7.269609 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901757 3.066621 0.000000 15 C 1.504675 2.906169 3.870944 2.486006 0.000000 16 C 3.155083 3.098698 1.395176 3.813422 4.486560 17 C 3.570394 3.635377 1.396259 3.628658 4.915838 18 C 3.672381 4.449970 5.905584 4.275581 2.218705 19 C 4.435441 4.400202 2.450311 4.832729 5.824576 20 C 4.744295 4.800129 2.441083 4.681984 6.168738 21 C 4.896119 2.530898 3.609357 6.111031 5.431392 22 C 3.910863 4.571910 6.187061 4.756924 2.436326 23 C 5.069567 5.082652 2.795979 5.174593 6.526041 24 C 4.938461 5.579213 7.045044 5.325983 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142896 26 C 6.169018 6.680406 8.326429 6.619281 4.728364 27 C 5.218687 5.878864 7.078293 5.346760 4.120638 28 C 7.360434 7.819836 9.434186 7.689396 5.975593 29 C 6.581058 7.144603 8.348147 6.620534 5.505770 30 C 7.542273 8.027847 9.448878 7.694536 6.305335 31 C 8.916429 9.353207 10.749396 8.998859 7.715491 32 H 1.094339 2.812404 2.633394 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149455 2.579394 34 H 2.762755 1.089947 2.829974 4.230685 3.124545 35 H 2.165274 4.185001 3.537885 1.091003 2.743818 36 H 2.170606 4.234963 2.692077 1.092994 3.440916 37 H 2.162968 4.699322 4.008182 1.093023 2.718730 38 H 3.220052 2.409675 2.727009 3.781533 3.745983 39 H 3.761995 3.869226 2.130359 3.645890 4.943598 40 H 5.145097 5.084898 3.426300 5.607377 6.464666 41 H 5.629053 5.707711 3.426358 5.391034 7.026957 42 H 5.086388 2.870333 3.919250 6.387168 5.615868 43 H 4.944812 5.449414 7.188719 5.797052 3.496168 44 H 6.481071 4.457969 5.010570 7.275185 6.979246 45 H 6.356977 6.821985 8.582143 6.943223 4.859594 46 H 4.565195 5.319105 6.248859 4.562776 3.713249 47 H 8.300200 8.702556 10.410478 8.673887 6.872183 48 H 7.043916 7.602901 8.608972 6.935657 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640167 6.814387 0.000000 19 C 1.384617 2.782721 7.998745 0.000000 20 C 2.758210 1.391170 8.149148 2.424692 0.000000 21 C 3.745216 4.286230 6.826497 4.501795 4.967790 22 C 6.654403 7.289135 1.372955 8.007501 8.555838 23 C 2.367541 2.385237 8.645098 1.386525 1.385663 24 C 7.917185 7.797219 1.469654 9.267077 9.165122 25 C 4.877419 4.314688 7.252674 5.542758 5.040446 26 C 9.117277 9.143846 2.509714 10.483648 10.510484 27 C 8.133859 7.595227 2.481094 9.430987 8.962469 28 C 10.316538 10.141573 3.778457 11.674536 11.520304 29 C 9.454904 8.764021 3.760549 10.735061 10.120847 30 C 10.473363 9.976686 4.270776 11.794201 11.348867 31 C 11.819957 11.195612 5.699072 13.126092 12.557717 32 H 2.736679 3.856217 4.305583 3.967574 4.822944 33 H 4.135616 4.487369 3.628884 5.466149 5.742814 34 H 2.891524 4.123771 4.787392 4.167560 5.117468 35 H 4.548041 3.839398 4.089588 5.566270 4.988460 36 H 3.346998 3.002518 5.342231 4.128566 3.842475 37 H 4.527351 4.630580 4.294442 5.488994 5.574075 38 H 4.015310 2.893671 4.928858 5.068997 4.213309 39 H 3.351918 1.084164 6.606325 3.866824 2.148128 40 H 2.152414 3.866107 8.650568 1.083440 3.410888 41 H 3.842247 2.165456 8.917677 3.400456 1.084122 42 H 3.676732 4.781623 7.099757 4.361683 5.342927 43 H 7.572968 8.328516 2.219775 8.915371 9.581944 44 H 5.763275 4.862504 7.957084 6.323614 5.493071 45 H 9.229261 9.525617 2.744174 10.600421 10.868409 46 H 7.384619 6.650051 2.668755 8.634085 8.002284 47 H 11.240559 11.164892 4.653918 12.608467 12.543411 48 H 9.804336 8.857192 4.628125 11.028184 10.178690 21 22 23 24 25 21 C 0.000000 22 C 6.865938 0.000000 23 C 5.039565 8.844993 0.000000 24 C 7.829434 2.537078 9.800738 0.000000 25 C 2.089262 7.654324 5.589873 7.957147 0.000000 26 C 8.832774 3.023226 11.093422 1.402929 9.031030 27 C 8.047301 3.775617 9.772193 1.402359 7.829027 28 C 9.883696 4.406633 12.200187 2.424391 9.869764 29 C 9.185716 4.956929 11.006857 2.425270 8.778138 30 C 10.048533 5.215271 12.166154 2.801317 9.758555 31 C 11.280589 6.619937 13.437478 4.229631 10.842312 32 H 4.931895 4.210329 4.841151 5.685563 6.023752 33 H 3.201078 3.814189 6.125397 4.662857 3.870505 34 H 2.644239 4.596454 5.107485 6.057177 4.134350 35 H 6.395065 4.866620 5.723299 4.890095 6.515650 36 H 6.130178 5.780574 4.312125 6.390243 6.560754 37 H 6.992285 4.638615 5.929275 5.349271 7.579683 38 H 3.676279 5.656420 5.115814 5.627082 3.138941 39 H 4.673794 7.271884 3.372226 7.419977 4.258832 40 H 5.013294 8.508953 2.162165 9.982544 6.291767 41 H 5.752790 9.428332 2.144642 9.837120 5.505504 42 H 1.081205 6.933263 5.137609 8.217362 3.149046 43 H 7.602578 1.080620 9.816388 2.947119 8.460721 44 H 3.135031 8.473588 6.176471 8.521341 1.081467 45 H 8.944327 2.725137 11.329622 2.165027 9.367729 46 H 7.483443 4.041559 8.876579 2.146432 7.166017 47 H 10.711987 5.065680 13.185178 3.407462 10.756217 48 H 9.545977 5.899337 11.167630 3.408630 8.920416 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451499 1.428314 32 H 6.806947 6.137005 8.074140 7.515958 8.388964 33 H 5.702574 5.025374 6.817153 6.259722 7.062554 34 H 7.053620 6.555512 8.283025 7.861994 8.645579 35 H 6.244827 4.653645 7.180612 5.842810 7.012838 36 H 7.699451 6.337541 8.754497 7.578683 8.706218 37 H 6.537395 5.502672 7.626083 6.756104 7.725679 38 H 6.922988 5.327119 7.787112 6.403026 7.564510 39 H 8.795969 7.039737 9.685870 8.116158 9.387697 40 H 11.140770 10.253858 12.380371 11.585377 12.589245 41 H 11.208767 9.502710 12.145387 10.583296 11.865240 42 H 9.154043 8.591947 10.284698 9.786102 10.577686 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592894 8.246338 10.320237 9.076043 10.086473 45 H 1.084896 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788816 0.000000 33 H 8.382869 3.255851 0.000000 34 H 10.009797 2.600639 1.779359 0.000000 35 H 8.253074 3.058782 4.262308 4.741960 0.000000 36 H 9.983801 2.497216 4.715088 4.522289 1.776201 37 H 9.031937 2.474114 4.856187 4.871233 1.774238 38 H 8.735336 4.031689 2.595586 3.460930 3.485531 39 H 10.537982 4.316348 4.524813 4.583189 3.536932 40 H 13.947803 4.492463 6.144168 4.647942 6.436526 41 H 13.011050 5.802905 6.595921 6.117686 5.550425 42 H 11.855600 4.892668 3.584226 2.543385 6.828136 43 H 6.630503 5.142562 4.653880 5.377228 5.923064 44 H 11.074443 6.955244 4.764883 5.186565 7.110755 45 H 4.579416 6.841226 5.856653 7.034482 6.728120 46 H 4.595268 5.568568 4.592283 6.086574 3.763754 47 H 2.674669 8.952493 7.678840 9.101152 8.210632 48 H 2.674656 8.044180 6.784416 8.412327 6.042134 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982938 4.816760 0.000000 39 H 3.162289 4.703716 2.407472 0.000000 40 H 4.931369 6.133366 6.047612 4.950174 0.000000 41 H 4.514428 6.282041 4.762392 2.499009 4.299208 42 H 6.394148 7.165908 4.506797 5.344437 4.653015 43 H 6.815862 5.598929 6.651015 8.332538 9.348815 44 H 7.244216 8.325856 3.662486 4.640547 7.107498 45 H 8.026947 6.782011 7.417719 9.289834 11.168922 46 H 5.484515 4.851568 4.468722 6.039658 9.508429 47 H 9.750025 8.557636 8.798356 10.735804 13.276502 48 H 7.809893 7.144163 6.524124 8.104374 11.935741 41 42 43 44 45 41 H 0.000000 42 H 6.217639 0.000000 43 H 10.473568 7.597257 0.000000 44 H 5.767385 4.166331 9.282282 0.000000 45 H 11.639431 9.143800 2.246341 10.010995 0.000000 46 H 8.494618 8.087779 4.795979 7.560111 4.296988 47 H 13.190855 11.066358 4.697617 11.212187 2.451832 48 H 10.536108 10.232431 6.345081 9.104437 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760304 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976280619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 435. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2953 318. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1472 484. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000457 -0.000002884 -0.000001917 2 9 0.000000318 -0.000002236 -0.000000692 3 9 -0.000000113 0.000001162 -0.000000188 4 8 -0.000000180 0.000001346 0.000000575 5 7 -0.000000004 -0.000001066 0.000002708 6 7 0.000000116 -0.000000189 -0.000001291 7 7 -0.000000196 0.000000305 0.000003480 8 7 -0.000000133 -0.000001161 0.000004806 9 7 -0.000000319 0.000002451 -0.000000019 10 6 -0.000000005 0.000000055 0.000000060 11 6 0.000000144 -0.000000379 -0.000001558 12 6 0.000000099 -0.000001316 0.000001209 13 6 -0.000000015 0.000000321 0.000000027 14 6 0.000000034 0.000001006 -0.000002643 15 6 0.000000200 -0.000000974 -0.000001515 16 6 0.000000088 -0.000000816 -0.000000391 17 6 -0.000000252 0.000001775 0.000000288 18 6 0.000000215 -0.000001051 -0.000001355 19 6 0.000000094 -0.000000567 -0.000000461 20 6 -0.000000269 0.000002069 0.000000269 21 6 -0.000000055 -0.000001756 0.000003536 22 6 0.000000391 -0.000002538 -0.000001719 23 6 -0.000000102 0.000000886 -0.000000132 24 6 0.000000098 -0.000000312 -0.000001063 25 6 -0.000000339 0.000000181 0.000004789 26 6 0.000000184 -0.000001137 -0.000001171 27 6 -0.000000137 0.000001233 -0.000000677 28 6 0.000000086 -0.000000448 -0.000000830 29 6 -0.000000281 0.000001960 -0.000000475 30 6 -0.000000139 0.000001111 -0.000000495 31 6 -0.000000048 0.000001926 -0.000000325 32 1 0.000000262 -0.000001279 -0.000001979 33 1 0.000000094 -0.000001402 0.000001336 34 1 0.000000230 -0.000002376 0.000000811 35 1 -0.000000098 0.000001921 -0.000002255 36 1 -0.000000013 0.000001432 -0.000002689 37 1 0.000000140 0.000000677 -0.000003800 38 1 -0.000000270 0.000001394 0.000001695 39 1 -0.000000354 0.000002679 0.000000614 40 1 0.000000224 -0.000001484 -0.000000760 41 1 -0.000000408 0.000003203 0.000000507 42 1 0.000000164 -0.000002921 0.000003148 43 1 0.000000512 -0.000003460 -0.000001848 44 1 -0.000000441 0.000001019 0.000005629 45 1 0.000000364 -0.000002335 -0.000001484 46 1 -0.000000180 0.000001877 -0.000000615 47 1 0.000000202 -0.000001070 -0.000000990 48 1 -0.000000364 0.000003169 -0.000000149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005629 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000022 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= -1.18D-11 DEPred=-2.23D-12 R= 5.29D+00 Trust test= 5.29D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-9.82623898D-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= 4.96231668D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 0.00000 0.00000 2.55178 R4 2.53088 -0.00000 0.00000 -0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 0.00000 -0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 0.00000 -0.00000 -0.00000 1.84545 R7 2.55029 0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 0.00000 0.00000 -0.00000 -0.00000 2.73657 R9 2.53379 0.00000 0.00000 0.00000 0.00000 2.53380 R10 2.45363 0.00000 0.00000 -0.00000 -0.00000 2.45363 R11 2.60127 -0.00000 0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 -0.00000 0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 0.00000 0.00000 2.55598 R15 2.19711 -0.00000 0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 -0.00000 0.00000 0.00000 0.00000 2.94788 R17 2.92114 -0.00000 0.00000 -0.00000 -0.00000 2.92114 R18 2.89772 0.00000 0.00000 -0.00000 -0.00000 2.89772 R19 2.89045 -0.00000 0.00000 -0.00000 -0.00000 2.89045 R20 2.84342 -0.00000 0.00000 -0.00000 -0.00000 2.84342 R21 2.06800 0.00000 0.00000 -0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R24 2.63650 0.00000 0.00000 -0.00000 -0.00000 2.63650 R25 2.63855 0.00000 0.00000 0.00000 0.00000 2.63855 R26 2.06170 -0.00000 0.00000 -0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 0.00000 -0.00000 -0.00000 2.06546 R28 2.06551 -0.00000 0.00000 -0.00000 -0.00000 2.06551 R29 2.61655 -0.00000 0.00000 0.00000 0.00000 2.61655 R30 2.62893 -0.00000 0.00000 -0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 0.00000 -0.00000 -0.00000 2.04877 R32 2.59451 -0.00000 0.00000 -0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 0.00000 -0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 -0.00000 0.00000 0.00000 0.00000 2.61852 R37 2.04869 -0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 -0.00000 -0.00000 2.04318 R39 2.04208 -0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R41 2.65007 0.00000 0.00000 -0.00000 -0.00000 2.65007 R42 2.04368 -0.00000 0.00000 -0.00000 -0.00000 2.04368 R43 2.61609 0.00000 0.00000 0.00000 0.00000 2.61609 R44 2.05016 -0.00000 0.00000 -0.00000 -0.00000 2.05016 R45 2.61785 0.00000 0.00000 0.00000 0.00000 2.61785 R46 2.04861 -0.00000 0.00000 -0.00000 -0.00000 2.04861 R47 2.65014 0.00000 0.00000 0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 0.00000 0.00000 2.69912 A1 1.56374 -0.00000 0.00000 -0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 0.00000 0.00000 1.86929 A3 2.09775 0.00000 0.00000 -0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 0.00000 0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A10 1.90487 0.00000 0.00000 0.00000 0.00000 1.90487 A11 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A12 1.91965 0.00000 0.00000 0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 0.00000 0.00000 1.90865 A14 1.92467 -0.00000 0.00000 -0.00000 -0.00000 1.92467 A15 1.94172 0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 0.00000 0.00000 -0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 0.00000 0.00000 1.87277 A21 1.94431 -0.00000 0.00000 -0.00000 -0.00000 1.94431 A22 1.89320 0.00000 0.00000 -0.00000 -0.00000 1.89320 A23 1.87753 0.00000 0.00000 0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 0.00000 0.00000 1.89625 A25 1.94584 -0.00000 0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 0.00000 -0.00000 -0.00000 1.90578 A27 2.14681 -0.00000 0.00000 -0.00000 -0.00000 2.14681 A28 2.10648 0.00000 0.00000 0.00000 0.00000 2.10648 A29 2.02989 -0.00000 0.00000 -0.00000 -0.00000 2.02989 A30 1.92531 0.00000 0.00000 0.00000 0.00000 1.92531 A31 1.93063 -0.00000 0.00000 0.00000 0.00000 1.93063 A32 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 -0.00000 0.00000 0.00000 0.00000 1.89953 A34 1.89641 0.00000 0.00000 -0.00000 -0.00000 1.89641 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98258 0.00000 0.00000 -0.00000 -0.00000 1.98258 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19142 -0.00000 0.00000 -0.00000 -0.00000 2.19142 A39 2.08243 -0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 2.04282 0.00000 0.00000 0.00000 0.00000 2.04282 A41 2.15794 0.00000 0.00000 0.00000 0.00000 2.15794 A42 2.13396 -0.00000 0.00000 -0.00000 -0.00000 2.13396 A43 2.05655 0.00000 0.00000 0.00000 0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 -0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 -0.00000 0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 0.00000 0.00000 -0.00000 -0.00000 2.20521 A48 2.04862 -0.00000 0.00000 -0.00000 -0.00000 2.04862 A49 2.11053 -0.00000 0.00000 0.00000 0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 A52 2.12153 -0.00000 0.00000 -0.00000 -0.00000 2.12153 A53 2.09512 -0.00000 0.00000 -0.00000 -0.00000 2.09512 A54 1.92683 0.00000 0.00000 -0.00000 -0.00000 1.92683 A55 2.14388 -0.00000 0.00000 -0.00000 -0.00000 2.14388 A56 2.21244 0.00000 0.00000 0.00000 0.00000 2.21244 A57 1.92232 0.00000 0.00000 0.00000 0.00000 1.92232 A58 2.10622 -0.00000 0.00000 -0.00000 -0.00000 2.10622 A59 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 -0.00000 0.00000 0.00000 0.00000 2.06896 A61 2.08480 -0.00000 0.00000 -0.00000 -0.00000 2.08480 A62 2.12942 0.00000 0.00000 -0.00000 -0.00000 2.12942 A63 2.12512 0.00000 0.00000 -0.00000 -0.00000 2.12512 A64 2.08555 -0.00000 0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 0.00000 0.00000 0.00000 0.00000 2.00196 A67 2.12297 -0.00000 0.00000 -0.00000 -0.00000 2.12297 A68 2.15825 0.00000 0.00000 -0.00000 -0.00000 2.15825 A69 2.10956 0.00000 0.00000 0.00000 0.00000 2.10956 A70 2.10204 -0.00000 0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 -0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 0.00000 0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 0.00000 0.00000 2.07366 A74 2.09914 -0.00000 0.00000 -0.00000 -0.00000 2.09914 A75 2.09103 -0.00000 0.00000 -0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 0.00000 0.00000 2.09885 A77 2.09331 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3.14102 -0.00000 0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 0.00000 -0.00000 -0.00000 -0.00042 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-4.948648D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750633 -1.701379 2.561206 2 9 0 -3.564270 -1.136285 1.728151 3 9 0 -6.998723 -1.092930 -1.443934 4 8 0 -0.864806 0.296741 -1.249733 5 7 0 -2.135884 2.031931 0.742665 6 7 0 1.551020 -1.019912 0.226967 7 7 0 -1.833845 2.740139 -0.365719 8 7 0 -3.515680 3.729796 0.759721 9 7 0 8.659654 0.910960 -1.678113 10 6 0 -1.554960 -0.206882 -0.135087 11 6 0 -0.884066 -1.560075 0.255059 12 6 0 -1.434254 0.798762 1.032650 13 6 0 -3.029953 -0.450575 -0.476175 14 6 0 -0.801543 -2.504400 -0.945358 15 6 0 0.479742 -1.381701 0.865189 16 6 0 -3.962326 -0.899067 0.459801 17 6 0 -3.507826 -0.232063 -1.769786 18 6 0 2.650981 -0.965554 1.052787 19 6 0 -5.296979 -1.122467 0.166615 20 6 0 -4.838917 -0.442366 -2.115220 21 6 0 -3.140138 2.632435 1.397405 22 6 0 2.402171 -1.304280 2.359832 23 6 0 -5.712411 -0.884559 -1.134641 24 6 0 3.947835 -0.566670 0.488036 25 6 0 -2.691162 3.746058 -0.312356 26 6 0 5.110781 -0.517974 1.271232 27 6 0 4.033790 -0.223727 -0.869024 28 6 0 6.322891 -0.139006 0.720164 29 6 0 5.241040 0.156759 -1.431913 30 6 0 6.395020 0.201321 -0.638397 31 6 0 7.643414 0.592539 -1.211585 32 1 0 -1.525323 -2.012124 1.017960 33 1 0 -0.377106 1.029840 1.187014 34 1 0 -1.850469 0.392210 1.954314 35 1 0 -0.146619 -2.086736 -1.711464 36 1 0 -1.792533 -2.664975 -1.377551 37 1 0 -0.401296 -3.472343 -0.632969 38 1 0 -1.066608 1.250599 -1.305557 39 1 0 -2.801693 0.105721 -2.519912 40 1 0 -5.984015 -1.469531 0.929093 41 1 0 -5.197454 -0.269617 -3.123649 42 1 0 -3.552823 2.246314 2.319145 43 1 0 3.084788 -1.344045 3.196606 44 1 0 -2.712559 4.514145 -1.073377 45 1 0 5.075993 -0.779170 2.323641 46 1 0 3.135621 -0.260054 -1.474988 47 1 0 7.215981 -0.105219 1.334842 48 1 0 5.296483 0.420234 -2.482810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430767 0.000000 3 F 8.744362 4.675411 0.000000 4 O 4.596236 4.267137 6.292363 0.000000 5 N 5.057339 3.612348 6.180063 2.931923 0.000000 6 N 2.560017 5.332287 8.711794 3.122569 4.813829 7 N 5.913839 4.733426 6.521575 2.773213 1.349556 8 N 7.137537 4.961751 6.344003 4.780262 2.187893 9 N 9.346056 12.853722 15.787818 9.553854 11.120269 10 C 3.849580 2.893574 5.668574 1.404416 2.473904 11 C 2.830286 3.087571 6.363477 2.390092 3.835012 12 C 3.655259 2.960591 6.377718 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417589 2.906504 14 C 3.917918 4.080692 6.375411 2.818340 5.020775 15 C 1.747011 4.142338 7.832170 3.016269 4.302255 16 C 5.222221 1.350345 3.589080 3.734581 3.465062 17 C 6.249068 3.613359 3.610212 2.745113 3.649699 18 C 2.535368 6.254168 9.968282 4.388138 5.656428 19 C 6.530146 2.332566 2.343219 4.864602 4.502730 20 C 7.395752 4.108254 2.353428 4.133873 4.647153 21 C 5.939232 3.806907 6.069616 4.199993 1.340827 22 C 1.710502 6.002138 10.143477 5.124975 5.859990 23 C 7.489821 3.587959 1.339283 4.990790 4.982141 24 C 3.975890 7.635055 11.128189 5.189107 6.620362 25 C 7.055344 5.363139 6.576576 4.013980 2.087973 26 C 4.698444 8.709053 12.423478 6.536564 7.700361 27 C 4.972832 8.081373 11.081624 4.940857 6.763905 28 C 6.072932 9.988321 13.529919 7.465478 8.732947 29 C 6.289788 9.444123 12.303401 6.110168 7.916065 30 C 6.761423 10.323623 13.480220 7.286146 8.833731 31 C 8.185746 11.715078 14.740657 8.513446 10.075992 32 H 2.767336 2.329972 6.071569 3.302965 4.099141 33 H 3.258796 3.891393 7.434639 2.590950 2.072422 34 H 3.393695 2.307501 6.344939 3.353590 2.058699 35 H 4.382838 4.941118 6.928965 2.531788 5.190697 36 H 4.786440 3.888615 5.438764 3.106248 5.164700 37 H 3.829622 4.586552 7.060122 3.847238 5.932807 38 H 5.193110 4.597707 6.379754 0.976568 2.439065 39 H 6.457738 4.491118 4.495504 2.324085 3.846815 40 H 6.933471 2.569963 2.608202 5.837234 5.206064 41 H 8.351482 5.192145 2.596894 4.754383 5.442308 42 H 5.844878 3.433858 6.097995 4.874747 2.130485 43 H 2.445343 6.812452 11.102922 6.169393 6.683896 44 H 7.989783 6.364066 7.067377 4.607796 3.129209 45 H 4.428956 8.668119 12.652740 7.015674 7.900187 46 H 4.904738 7.477729 10.168559 4.045267 6.161165 47 H 6.771442 10.836587 14.517403 8.493570 9.611216 48 H 7.113937 9.933172 12.431454 6.284682 8.260832 6 7 8 9 10 6 N 0.000000 7 N 5.093777 0.000000 8 N 6.965271 2.252688 0.000000 9 N 7.608566 10.732278 12.732935 0.000000 10 C 3.230976 2.969158 4.488044 10.390805 0.000000 11 C 2.494435 4.447391 5.929824 10.046181 1.559950 12 C 3.587277 2.425706 3.605244 10.452168 1.545800 13 C 4.669461 3.409330 4.386214 11.829850 1.533406 14 C 3.018709 5.376506 7.009924 10.085428 2.550052 15 C 1.298405 4.884402 6.488600 8.867674 2.553578 16 C 5.519583 4.296014 4.660024 12.929086 2.574573 17 C 5.495421 3.688849 4.700510 12.221395 2.546873 18 C 1.376535 5.988154 7.756282 6.861725 4.435828 19 C 6.849033 5.215018 5.202813 14.224116 3.864199 20 C 6.830131 4.713762 5.236715 13.573282 3.841973 21 C 6.059416 2.196954 1.323584 12.314925 3.594864 22 C 2.313965 6.459859 7.932417 7.769709 4.804975 23 C 7.391192 5.364043 5.450368 14.493982 4.329291 24 C 2.453224 6.715035 8.616118 5.392294 5.549637 25 C 6.403237 1.322767 1.352569 11.778969 4.116809 26 C 3.743572 7.843643 9.629176 4.830630 6.819576 27 C 2.828295 6.592948 8.676270 4.831228 5.636761 28 C 4.877499 8.717853 10.571976 3.509220 7.924430 29 C 4.213394 7.606880 9.708244 3.509466 6.928175 30 C 5.069971 8.615925 10.612580 2.590977 7.976348 31 C 6.464263 9.754286 11.758137 1.162663 9.295590 32 H 3.327768 4.959210 6.082587 10.933755 2.142264 33 H 2.973355 2.730969 4.162089 9.480829 2.159808 34 H 4.067916 3.300848 3.916563 11.132220 2.193589 35 H 2.788836 5.287389 7.161660 9.302566 2.828823 36 H 4.057099 5.499160 6.959185 11.051057 2.764485 37 H 3.250453 6.381109 7.969303 10.119609 3.498866 38 H 3.788908 1.921113 4.050894 9.739319 1.932030 39 H 5.268634 3.537999 4.939604 11.520396 2.709143 40 H 7.581021 6.051592 5.757983 15.063243 4.726869 41 H 7.571755 5.289488 5.822734 13.982231 4.712028 42 H 6.410511 3.226026 2.152651 12.919204 4.004108 43 H 3.358015 7.318720 8.674587 7.741257 5.824137 44 H 7.105969 2.102384 2.149524 11.944701 4.950609 45 H 4.108459 8.207561 9.828198 5.631447 7.095237 46 H 2.446426 5.909926 8.071718 5.650440 4.878495 47 H 5.844300 9.637807 11.410813 3.492092 8.893842 48 H 4.842046 7.791381 9.955975 3.492745 7.269619 11 12 13 14 15 11 C 0.000000 12 C 2.543908 0.000000 13 C 2.523990 2.526589 0.000000 14 C 1.529562 3.901758 3.066617 0.000000 15 C 1.504675 2.906173 3.870945 2.486006 0.000000 16 C 3.155082 3.098698 1.395176 3.813412 4.486563 17 C 3.570396 3.635375 1.396259 3.628658 4.915838 18 C 3.672381 4.449985 5.905586 4.275577 2.218705 19 C 4.435440 4.400203 2.450311 4.832718 5.824578 20 C 4.744296 4.800127 2.441083 4.681982 6.168738 21 C 4.896117 2.530898 3.609348 6.111026 5.431397 22 C 3.910863 4.571909 6.187061 4.756927 2.436326 23 C 5.069567 5.082652 2.795979 5.174586 6.526043 24 C 4.938461 5.579237 7.045048 5.325975 3.582483 25 C 5.634057 3.474969 4.213471 6.560455 6.142895 26 C 6.169017 6.680434 8.326435 6.619270 4.728363 27 C 5.218687 5.878891 7.078295 5.346750 4.120638 28 C 7.360434 7.819869 9.434193 7.689383 5.975593 29 C 6.581057 7.144634 8.348151 6.620522 5.505770 30 C 7.542272 8.027881 9.448884 7.694522 6.305335 31 C 8.916428 9.353244 10.749403 8.998845 7.715491 32 H 1.094339 2.812400 2.633398 2.149607 2.107382 33 H 2.798787 1.093063 3.463441 4.149459 2.579397 34 H 2.762756 1.089947 2.829973 4.230684 3.124554 35 H 2.165274 4.185005 3.537878 1.091003 2.743819 36 H 2.170606 4.234962 2.692072 1.092994 3.440916 37 H 2.162968 4.699322 4.008180 1.093023 2.718729 38 H 3.220052 2.409674 2.727011 3.781537 3.745977 39 H 3.761999 3.869223 2.130359 3.645895 4.943597 40 H 5.145095 5.084899 3.426300 5.607364 6.464669 41 H 5.629056 5.707708 3.426358 5.391033 7.026957 42 H 5.086385 2.870333 3.919237 6.387159 5.615876 43 H 4.944813 5.449410 7.188718 5.797056 3.496168 44 H 6.481071 4.457969 5.010573 7.275187 6.979243 45 H 6.356976 6.822012 8.582150 6.943213 4.859594 46 H 4.565195 5.319126 6.248859 4.562769 3.713249 47 H 8.300199 8.702590 10.410486 8.673874 6.872183 48 H 7.043915 7.602932 8.608974 6.935645 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640173 6.814385 0.000000 19 C 1.384617 2.782721 7.998750 0.000000 20 C 2.758210 1.391170 8.149146 2.424692 0.000000 21 C 3.745211 4.286216 6.826518 4.501789 4.967775 22 C 6.654408 7.289133 1.372955 8.007507 8.555837 23 C 2.367541 2.385237 8.645099 1.386525 1.385663 24 C 7.917192 7.797218 1.469653 9.267082 9.165119 25 C 4.877425 4.314683 7.252682 5.542764 5.040443 26 C 9.117288 9.143846 2.509713 10.483657 10.510484 27 C 8.133864 7.595223 2.481094 9.430988 8.962463 28 C 10.316549 10.141574 3.778457 11.674545 11.520304 29 C 9.454909 8.764018 3.760549 10.735063 10.120840 30 C 10.473372 9.976684 4.270776 11.794207 11.348863 31 C 11.819967 11.195611 5.699072 13.126098 12.557713 32 H 2.736681 3.856224 4.305583 3.967577 4.822952 33 H 4.135617 4.487368 3.628902 5.466149 5.742813 34 H 2.891524 4.123769 4.787414 4.167559 5.117465 35 H 4.548029 3.839391 4.089584 5.566256 4.988450 36 H 3.346983 3.002522 5.342227 4.128550 3.842474 37 H 4.527343 4.630583 4.294434 5.488986 5.574075 38 H 4.015313 2.893673 4.928853 5.069001 4.213312 39 H 3.351918 1.084164 6.606320 3.866824 2.148128 40 H 2.152414 3.866107 8.650575 1.083440 3.410888 41 H 3.842247 2.165456 8.917673 3.400456 1.084122 42 H 3.676721 4.781604 7.099785 4.361669 5.342905 43 H 7.572974 8.328512 2.219775 8.915378 9.581943 44 H 5.763282 4.862503 7.957088 6.323623 5.493072 45 H 9.229274 9.525619 2.744174 10.600432 10.868412 46 H 7.384620 6.650044 2.668756 8.634082 8.002274 47 H 11.240572 11.164894 4.653919 12.608479 12.543412 48 H 9.804340 8.857187 4.628125 11.028184 10.178681 21 22 23 24 25 21 C 0.000000 22 C 6.865944 0.000000 23 C 5.039553 8.844996 0.000000 24 C 7.829469 2.537078 9.800739 0.000000 25 C 2.089262 7.654315 5.589875 7.957168 0.000000 26 C 8.832818 3.023226 11.093426 1.402929 9.031060 27 C 8.047335 3.775617 9.772189 1.402359 7.829052 28 C 9.883747 4.406633 12.200191 2.424391 9.869801 29 C 9.185759 4.956928 11.006853 2.425270 8.778173 30 C 10.048584 5.215271 12.166153 2.801317 9.758595 31 C 11.280647 6.619937 13.437477 4.229631 10.842359 32 H 4.931890 4.210330 4.841157 5.685562 6.023751 33 H 3.201081 3.814184 6.125397 4.662888 3.870504 34 H 2.644240 4.596463 5.107482 6.057206 4.134350 35 H 6.395061 4.866623 5.723286 4.890087 6.515649 36 H 6.130169 5.780576 4.312115 6.390236 6.560755 37 H 6.992281 4.638619 5.929270 5.349255 7.579683 38 H 3.676275 5.656404 5.115818 5.627085 3.138939 39 H 4.673778 7.271878 3.372226 7.419972 4.258823 40 H 5.013291 8.508962 2.162165 9.982551 6.291775 41 H 5.752772 9.428330 2.144642 9.837114 5.505498 42 H 1.081205 6.933276 5.137589 8.217402 3.149046 43 H 7.602580 1.080620 9.816392 2.947119 8.460707 44 H 3.135031 8.473574 6.176477 8.521358 1.081467 45 H 8.944371 2.725137 11.329629 2.165027 9.367757 46 H 7.483468 4.041559 8.876571 2.146432 7.166034 47 H 10.712043 5.065680 13.185183 3.407462 10.756258 48 H 9.546019 5.899337 11.167623 3.408631 8.920452 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716588 2.451651 2.451499 1.428314 32 H 6.806946 6.137004 8.074139 7.515957 8.388963 33 H 5.702607 5.025408 6.817193 6.259762 7.062596 34 H 7.053655 6.555541 8.283063 7.862028 8.645617 35 H 6.244817 4.653635 7.180601 5.842798 7.012825 36 H 7.699442 6.337533 8.754486 7.578673 8.706206 37 H 6.537375 5.502655 7.626060 6.756082 7.725655 38 H 6.922993 5.327125 7.787121 6.403037 7.564522 39 H 8.795966 7.039730 9.685867 8.116151 9.387693 40 H 11.140782 10.253861 12.380383 11.585380 12.589252 41 H 11.208763 9.502700 12.145383 10.583286 11.865232 42 H 9.154094 8.591986 10.284756 9.786149 10.577742 43 H 2.914465 4.322623 4.250905 5.322126 5.296512 44 H 9.592918 8.246358 10.320270 9.076074 10.086509 45 H 1.084895 3.404088 2.129718 3.873937 3.387457 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872650 1.084703 3.409393 2.159078 48 H 3.873958 2.147880 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788814 0.000000 33 H 8.382914 3.255845 0.000000 34 H 10.009838 2.600635 1.779359 0.000000 35 H 8.253060 3.058782 4.262317 4.741962 0.000000 36 H 9.983788 2.497216 4.715091 4.522284 1.776201 37 H 9.031911 2.474115 4.856190 4.871233 1.774238 38 H 8.735351 4.031689 2.595584 3.460928 3.485534 39 H 10.537977 4.316356 4.524811 4.583186 3.536930 40 H 13.947811 4.492464 6.144168 4.647941 6.436511 41 H 13.011041 5.802914 6.595920 6.117682 5.550417 42 H 11.855663 4.892661 3.584230 2.543386 6.828130 43 H 6.630503 5.142563 4.653870 5.377233 5.923068 44 H 11.074487 6.955244 4.764881 5.186566 7.110755 45 H 4.579416 6.841225 5.856683 7.034516 6.728111 46 H 4.595268 5.568568 4.592313 6.086597 3.763746 47 H 2.674670 8.952492 7.678880 9.101193 8.210620 48 H 2.674656 8.044179 6.784457 8.412359 6.042122 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982947 4.816762 0.000000 39 H 3.162301 4.703722 2.407472 0.000000 40 H 4.931350 6.133355 6.047615 4.950174 0.000000 41 H 4.514431 6.282044 4.762395 2.499009 4.299208 42 H 6.394133 7.165901 4.506792 5.344418 4.653004 43 H 6.815866 5.598936 6.650996 8.332530 9.348826 44 H 7.244221 8.325857 3.662485 4.640540 7.107510 45 H 8.026937 6.781992 7.417721 9.289832 11.168936 46 H 5.484509 4.851555 4.468726 6.039649 9.508428 47 H 9.750013 8.557612 8.798366 10.735801 13.276516 48 H 7.809882 7.144142 6.524138 8.104367 11.935742 41 42 43 44 45 41 H 0.000000 42 H 6.217615 0.000000 43 H 10.473565 7.597269 0.000000 44 H 5.767382 4.166331 9.282262 0.000000 45 H 11.639430 9.143852 2.246341 10.011017 0.000000 46 H 8.494605 8.087806 4.795979 7.560125 4.296988 47 H 13.190851 11.066422 4.697617 11.212224 2.451832 48 H 10.536095 10.232476 6.345081 9.104470 4.958746 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305235 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760307 0.0623267 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3972064654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 3353 2940. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 992. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2533 994. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 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 0.000000461 -0.000002913 -0.000001987 2 9 0.000000293 -0.000002218 -0.000000721 3 9 -0.000000140 0.000001162 -0.000000186 4 8 -0.000000200 0.000001326 0.000000534 5 7 -0.000000046 -0.000001005 0.000002783 6 7 0.000000072 -0.000000159 -0.000001248 7 7 -0.000000251 0.000000267 0.000003397 8 7 -0.000000071 -0.000001118 0.000004830 9 7 -0.000000238 0.000002500 -0.000000049 10 6 0.000000038 -0.000000058 0.000000121 11 6 0.000000095 -0.000000313 -0.000001567 12 6 0.000000074 -0.000001320 0.000001237 13 6 -0.000000054 0.000000351 -0.000000030 14 6 0.000000044 0.000001000 -0.000002637 15 6 0.000000223 -0.000000972 -0.000001530 16 6 0.000000112 -0.000000824 -0.000000323 17 6 -0.000000209 0.000001752 0.000000336 18 6 0.000000187 -0.000001032 -0.000001329 19 6 0.000000091 -0.000000551 -0.000000464 20 6 -0.000000284 0.000002061 0.000000263 21 6 0.000000009 -0.000001803 0.000003544 22 6 0.000000407 -0.000002593 -0.000001700 23 6 -0.000000076 0.000000916 -0.000000137 24 6 0.000000085 -0.000000332 -0.000001087 25 6 -0.000000362 0.000000168 0.000004787 26 6 0.000000231 -0.000001118 -0.000001189 27 6 -0.000000046 0.000001252 -0.000000770 28 6 0.000000122 -0.000000369 -0.000001076 29 6 -0.000000066 0.000001955 -0.000000307 30 6 -0.000000008 0.000001183 -0.000000597 31 6 -0.000000511 0.000001766 -0.000000115 32 1 0.000000266 -0.000001300 -0.000001983 33 1 0.000000082 -0.000001386 0.000001330 34 1 0.000000240 -0.000002371 0.000000797 35 1 -0.000000096 0.000001928 -0.000002253 36 1 -0.000000020 0.000001431 -0.000002696 37 1 0.000000143 0.000000674 -0.000003802 38 1 -0.000000261 0.000001422 0.000001658 39 1 -0.000000341 0.000002649 0.000000594 40 1 0.000000221 -0.000001471 -0.000000755 41 1 -0.000000405 0.000003196 0.000000503 42 1 0.000000176 -0.000002888 0.000003158 43 1 0.000000520 -0.000003470 -0.000001839 44 1 -0.000000449 0.000001006 0.000005628 45 1 0.000000382 -0.000002331 -0.000001435 46 1 -0.000000204 0.000001853 -0.000000599 47 1 0.000000150 -0.000001057 -0.000000987 48 1 -0.000000386 0.000003155 -0.000000104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005628 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000040 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= 6.91D-11 DEPred=-4.95D-12 R=-1.40D+01 Trust test=-1.40D+01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-3.12323174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.96231666D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 -0.00000 0.00000 -0.00000 -0.00000 3.30137 R2 3.23238 -0.00000 0.00000 -0.00000 -0.00000 3.23238 R3 2.55178 -0.00000 0.00000 -0.00000 -0.00000 2.55178 R4 2.53088 0.00000 0.00000 0.00000 0.00000 2.53088 R5 2.65396 0.00000 0.00000 0.00000 0.00000 2.65396 R6 1.84545 0.00000 0.00000 0.00000 0.00000 1.84545 R7 2.55029 0.00000 0.00000 -0.00000 -0.00000 2.55029 R8 2.73657 0.00000 0.00000 0.00000 0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53380 R10 2.45363 -0.00000 0.00000 0.00000 0.00000 2.45363 R11 2.60127 0.00000 0.00000 0.00000 0.00000 2.60128 R12 2.49967 0.00000 0.00000 -0.00000 -0.00000 2.49967 R13 2.50121 -0.00000 0.00000 0.00000 0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 0.00000 0.00000 0.00000 0.00000 2.19711 R16 2.94788 -0.00000 0.00000 -0.00000 -0.00000 2.94788 R17 2.92114 0.00000 0.00000 0.00000 0.00000 2.92114 R18 2.89772 0.00000 0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 0.00000 0.00000 0.00000 2.89045 R20 2.84342 0.00000 0.00000 0.00000 0.00000 2.84342 R21 2.06800 0.00000 0.00000 0.00000 0.00000 2.06800 R22 2.06559 -0.00000 0.00000 -0.00000 -0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 0.00000 0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 0.00000 0.00000 0.00000 0.00000 2.06170 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R29 2.61655 0.00000 0.00000 -0.00000 -0.00000 2.61655 R30 2.62893 0.00000 0.00000 0.00000 0.00000 2.62893 R31 2.04877 0.00000 0.00000 0.00000 0.00000 2.04877 R32 2.59451 0.00000 0.00000 0.00000 0.00000 2.59451 R33 2.77724 0.00000 0.00000 0.00000 0.00000 2.77724 R34 2.62015 0.00000 0.00000 0.00000 0.00000 2.62015 R35 2.04741 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-0.00000 1.86929 A3 2.09775 0.00000 0.00000 0.00000 0.00000 2.09775 A4 1.91097 -0.00000 0.00000 0.00000 0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 -0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 -0.00000 1.95564 A7 1.79352 -0.00000 0.00000 -0.00000 -0.00000 1.79352 A8 1.79146 0.00000 0.00000 -0.00000 -0.00000 1.79146 A9 1.87363 -0.00000 0.00000 0.00000 0.00000 1.87363 A10 1.90487 0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 -0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A13 1.90865 0.00000 0.00000 -0.00000 -0.00000 1.90865 A14 1.92467 0.00000 0.00000 0.00000 0.00000 1.92467 A15 1.94172 -0.00000 0.00000 0.00000 0.00000 1.94172 A16 1.96968 -0.00000 0.00000 0.00000 0.00000 1.96968 A17 1.85529 0.00000 0.00000 -0.00000 -0.00000 1.85529 A18 1.92039 0.00000 0.00000 0.00000 0.00000 1.92039 A19 1.90044 -0.00000 0.00000 -0.00000 -0.00000 1.90044 A20 1.87277 -0.00000 0.00000 -0.00000 -0.00000 1.87277 A21 1.94431 0.00000 0.00000 0.00000 0.00000 1.94431 A22 1.89320 -0.00000 0.00000 0.00000 0.00000 1.89320 A23 1.87753 -0.00000 0.00000 -0.00000 -0.00000 1.87753 A24 1.89625 -0.00000 0.00000 -0.00000 -0.00000 1.89625 A25 1.94584 0.00000 0.00000 0.00000 0.00000 1.94584 A26 1.90578 0.00000 0.00000 0.00000 0.00000 1.90578 A27 2.14681 0.00000 0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 0.00000 0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 0.00000 0.00000 -0.00000 -0.00000 1.93063 A32 1.92004 0.00000 0.00000 -0.00000 -0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 -0.00000 1.89953 A34 1.89641 0.00000 0.00000 0.00000 0.00000 1.89641 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98258 -0.00000 0.00000 0.00000 0.00000 1.98258 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19142 0.00000 0.00000 0.00000 0.00000 2.19142 A39 2.08243 0.00000 0.00000 -0.00000 -0.00000 2.08243 A40 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0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00004 D122 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 D123 3.14130 -0.00000 0.00000 -0.00000 -0.00000 3.14130 D124 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00042 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 0.000046 0.000004 NO Predicted change in Energy=-1.855826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750628 -1.701451 2.561176 2 9 0 -3.564258 -1.136267 1.728159 3 9 0 -6.998744 -1.092896 -1.443890 4 8 0 -0.864813 0.296723 -1.249759 5 7 0 -2.135854 2.031925 0.742655 6 7 0 1.551013 -1.019921 0.226955 7 7 0 -1.833834 2.740125 -0.365739 8 7 0 -3.515628 3.729808 0.759739 9 7 0 8.659642 0.911026 -1.678071 10 6 0 -1.554958 -0.206893 -0.135104 11 6 0 -0.884072 -1.560091 0.255035 12 6 0 -1.434230 0.798751 1.032631 13 6 0 -3.029957 -0.450574 -0.476175 14 6 0 -0.801555 -2.504411 -0.945386 15 6 0 0.479736 -1.381730 0.865168 16 6 0 -3.962325 -0.899052 0.459812 17 6 0 -3.507841 -0.232067 -1.769783 18 6 0 2.650974 -0.965578 1.052778 19 6 0 -5.296983 -1.122440 0.166642 20 6 0 -4.838938 -0.442358 -2.115203 21 6 0 -3.140083 2.632445 1.397419 22 6 0 2.402165 -1.304340 2.359813 23 6 0 -5.712426 -0.884535 -1.134612 24 6 0 3.947826 -0.566673 0.488038 25 6 0 -2.691138 3.746054 -0.312358 26 6 0 5.110755 -0.517906 1.271256 27 6 0 4.033799 -0.223782 -0.869034 28 6 0 6.322864 -0.138922 0.720199 29 6 0 5.241049 0.156721 -1.431913 30 6 0 6.395010 0.201353 -0.638375 31 6 0 7.643402 0.592590 -1.211552 32 1 0 -1.525333 -2.012141 1.017934 33 1 0 -0.377078 1.029820 1.186980 34 1 0 -1.850435 0.392202 1.954301 35 1 0 -0.146625 -2.086750 -1.711488 36 1 0 -1.792545 -2.664975 -1.377582 37 1 0 -0.401317 -3.472360 -0.633000 38 1 0 -1.066613 1.250582 -1.305584 39 1 0 -2.801713 0.105705 -2.519919 40 1 0 -5.984015 -1.469492 0.929129 41 1 0 -5.197483 -0.269613 -3.123629 42 1 0 -3.552749 2.246333 2.319172 43 1 0 3.084782 -1.344130 3.196586 44 1 0 -2.712545 4.514138 -1.073383 45 1 0 5.075953 -0.779053 2.323677 46 1 0 3.135644 -0.260161 -1.475015 47 1 0 7.215939 -0.105078 1.334895 48 1 0 5.296505 0.420157 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744350 4.675411 0.000000 4 O 4.596257 4.267137 6.292363 0.000000 5 N 5.057360 3.612339 6.180063 2.931925 0.000000 6 N 2.560017 5.332274 8.711796 3.122572 4.813803 7 N 5.913871 4.733412 6.521560 2.773212 1.349556 8 N 7.137555 4.961742 6.344017 4.780269 2.187893 9 N 9.346055 12.853698 15.787831 9.553851 11.120210 10 C 3.849591 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363476 2.390092 3.835011 12 C 3.655278 2.960587 6.377719 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906505 14 C 3.917907 4.080710 6.375424 2.818333 5.020775 15 C 1.747011 4.142330 7.832167 3.016279 4.302251 16 C 5.222213 1.350345 3.589080 3.734581 3.465057 17 C 6.249068 3.613359 3.610212 2.745112 3.649706 18 C 2.535368 6.254149 9.968280 4.388148 5.656406 19 C 6.530134 2.332566 2.343219 4.864602 4.502726 20 C 7.395747 4.108254 2.353428 4.133872 4.647159 21 C 5.939244 3.806902 6.069634 4.200000 1.340827 22 C 1.710502 6.002119 10.143468 5.124994 5.859990 23 C 7.489811 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635034 11.128192 5.189113 6.620325 25 C 7.055371 5.363125 6.576570 4.013983 2.087973 26 C 4.698444 8.709017 12.423469 6.536555 7.700286 27 C 4.972832 8.081368 11.081643 4.940878 6.763902 28 C 6.072932 9.988286 13.529914 7.465468 8.732868 29 C 6.289789 9.444115 12.303423 6.110182 7.916049 30 C 6.761423 10.323601 13.480229 7.286146 8.833679 31 C 8.185746 11.715054 14.740668 8.513444 10.075935 32 H 2.767331 2.329977 6.071558 3.302964 4.099144 33 H 3.258830 3.891391 7.434639 2.590949 2.072422 34 H 3.393701 2.307498 6.344943 3.353590 2.058698 35 H 4.382828 4.941134 6.928989 2.531784 5.190697 36 H 4.786431 3.888643 5.438781 3.106233 5.164701 37 H 3.829603 4.586567 7.060129 3.847234 5.932807 38 H 5.193139 4.597703 6.379748 0.976568 2.439069 39 H 6.457744 4.491118 4.495504 2.324085 3.846827 40 H 6.933455 2.569963 2.608202 5.837233 5.206057 41 H 8.351479 5.192145 2.596894 4.754383 5.442316 42 H 5.844879 3.433862 6.098029 4.874756 2.130485 43 H 2.445343 6.812432 11.102911 6.169416 6.683904 44 H 7.989814 6.364050 7.067362 4.607799 3.129209 45 H 4.428956 8.668073 12.652721 7.015657 7.900088 46 H 4.904738 7.477739 10.168590 4.045308 6.161202 47 H 6.771442 10.836543 14.517391 8.493553 9.611117 48 H 7.113937 9.933172 12.431486 6.284705 8.260838 6 7 8 9 10 6 N 0.000000 7 N 5.093763 0.000000 8 N 6.965245 2.252688 0.000000 9 N 7.608567 10.732235 12.732857 0.000000 10 C 3.230968 2.969155 4.488049 10.390791 0.000000 11 C 2.494436 4.447389 5.929827 10.046183 1.559949 12 C 3.587249 2.425707 3.605244 10.452117 1.545800 13 C 4.669458 3.409320 4.386223 11.829845 1.533406 14 C 3.018720 5.376500 7.009931 10.085449 2.550051 15 C 1.298405 4.884406 6.488596 8.867674 2.553579 16 C 5.519577 4.296000 4.660025 12.929075 2.574573 17 C 5.495424 3.688843 4.700531 12.221404 2.546873 18 C 1.376535 5.988149 7.756256 6.861725 4.435823 19 C 6.849029 5.215001 5.202817 14.224111 3.864199 20 C 6.830136 4.713753 5.236737 13.573297 3.841973 21 C 6.059385 2.196954 1.323584 12.314846 3.594870 22 C 2.313965 6.459877 7.932412 7.769709 4.804979 23 C 7.391194 5.364029 5.450381 14.493990 4.329291 24 C 2.453224 6.715016 8.616073 5.392294 5.549629 25 C 6.403219 1.322767 1.352569 11.778912 4.116809 26 C 3.743573 7.843585 9.629081 4.830629 6.819553 27 C 2.828296 6.592963 8.676268 4.831227 5.636767 28 C 4.877500 8.717791 10.571875 3.509219 7.924407 29 C 4.213394 7.606883 9.708227 3.509466 6.928177 30 C 5.069972 8.615891 10.612515 2.590977 7.976336 31 C 6.464263 9.754246 11.758065 1.162663 9.295577 32 H 3.327770 4.959209 6.082591 10.933758 2.142263 33 H 2.973318 2.730974 4.162087 9.480767 2.159807 34 H 4.067882 3.300848 3.916562 11.132162 2.193589 35 H 2.788846 5.287384 7.161668 9.302586 2.828825 36 H 4.057108 5.499148 6.959196 11.051076 2.764483 37 H 3.250473 6.381105 7.969308 10.119646 3.498866 38 H 3.788908 1.921113 4.050901 9.739306 1.932029 39 H 5.268640 3.538000 4.939631 11.520412 2.709143 40 H 7.581016 6.051574 5.757981 15.063235 4.726869 41 H 7.571762 5.289481 5.822762 13.982255 4.712028 42 H 6.410474 3.226026 2.152651 12.919113 4.004117 43 H 3.358015 7.318749 8.674589 7.741257 5.824144 44 H 7.105956 2.102384 2.149524 11.944652 4.950607 45 H 4.108462 8.207480 9.828072 5.631446 7.095206 46 H 2.446425 5.909985 8.071765 5.650440 4.878519 47 H 5.844301 9.637724 11.410683 3.492092 8.893812 48 H 4.842046 7.791406 9.955986 3.492745 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523989 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870943 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813428 4.486558 17 C 3.570393 3.635378 1.396259 3.628659 4.915839 18 C 3.672382 4.449961 5.905583 4.275584 2.218705 19 C 4.435441 4.400202 2.450311 4.832735 5.824574 20 C 4.744294 4.800130 2.441084 4.681986 6.168738 21 C 4.896120 2.530898 3.609362 6.111035 5.431389 22 C 3.910863 4.571906 6.187059 4.756924 2.436326 23 C 5.069566 5.082653 2.795979 5.174598 6.526040 24 C 4.938462 5.579201 7.045044 5.325988 3.582484 25 C 5.634057 3.474969 4.213469 6.560454 6.142897 26 C 6.169019 6.680370 8.326418 6.619298 4.728364 27 C 5.218688 5.878880 7.078306 5.346751 4.120638 28 C 7.360436 7.819804 9.434177 7.689412 5.975594 29 C 6.581059 7.144615 8.348160 6.620528 5.505770 30 C 7.542275 8.027835 9.448880 7.694541 6.305336 31 C 8.916430 9.353195 10.749399 8.998865 7.715492 32 H 1.094339 2.812406 2.633391 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149452 2.579393 34 H 2.762754 1.089947 2.829975 4.230686 3.124539 35 H 2.165274 4.185000 3.537891 1.091003 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440917 37 H 2.162968 4.699321 4.008183 1.093023 2.718731 38 H 3.220052 2.409676 2.727007 3.781530 3.745988 39 H 3.761993 3.869228 2.130359 3.645887 4.943600 40 H 5.145097 5.084897 3.426300 5.607384 6.464663 41 H 5.629052 5.707712 3.426358 5.391035 7.026958 42 H 5.086390 2.870332 3.919258 6.387173 5.615862 43 H 4.944812 5.449414 7.188718 5.797051 3.496167 44 H 6.481070 4.457969 5.010566 7.275184 6.979248 45 H 6.356980 6.821931 8.582124 6.943250 4.859596 46 H 4.565195 5.319147 6.248886 4.562752 3.713249 47 H 8.300201 8.702511 10.410463 8.673909 6.872184 48 H 7.043916 7.602928 8.608993 6.935642 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640163 6.814389 0.000000 19 C 1.384617 2.782721 7.998742 0.000000 20 C 2.758210 1.391170 8.149150 2.424692 0.000000 21 C 3.745218 4.286239 6.826485 4.501799 4.967800 22 C 6.654397 7.289136 1.372955 8.007495 8.555837 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917182 7.797223 1.469654 9.267075 9.165126 25 C 4.877415 4.314689 7.252671 5.542753 5.040445 26 C 9.117263 9.143840 2.509714 10.483637 10.510480 27 C 8.133869 7.595245 2.481094 9.430997 8.962487 28 C 10.316526 10.141570 3.778458 11.674527 11.520303 29 C 9.454913 8.764039 3.760549 10.735071 10.120865 30 C 10.473362 9.976693 4.270777 11.794202 11.348875 31 C 11.819956 11.195620 5.699072 13.126093 12.557727 32 H 2.736677 3.856212 4.305583 3.967570 4.822939 33 H 4.135616 4.487370 3.628873 5.466149 5.742814 34 H 2.891524 4.123773 4.787379 4.167560 5.117470 35 H 4.548048 3.839404 4.089591 5.566279 4.988468 36 H 3.347006 3.002516 5.342233 4.128575 3.842476 37 H 4.527354 4.630579 4.294448 5.488998 5.574075 38 H 4.015308 2.893669 4.928863 5.068995 4.213307 39 H 3.351918 1.084164 6.606330 3.866824 2.148128 40 H 2.152414 3.866107 8.650563 1.083440 3.410888 41 H 3.842247 2.165456 8.917681 3.400456 1.084122 42 H 3.676740 4.781635 7.099740 4.361693 5.342941 43 H 7.572962 8.328517 2.219776 8.915363 9.581943 44 H 5.763269 4.862503 7.957084 6.323606 5.493067 45 H 9.229239 9.525604 2.744175 10.600402 10.868398 46 H 7.384640 6.650081 2.668756 8.634105 8.002311 47 H 11.240541 11.164883 4.653919 12.608452 12.543404 48 H 9.804353 8.857219 4.628125 11.028202 10.178716 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039571 8.844989 0.000000 24 C 7.829418 2.537078 9.800740 0.000000 25 C 2.089262 7.654326 5.589870 7.957141 0.000000 26 C 8.832721 3.023225 11.093415 1.402930 9.030986 27 C 8.047324 3.775618 9.772207 1.402359 7.829065 28 C 9.883646 4.406633 12.200183 2.424391 9.869723 29 C 9.185733 4.956929 11.006871 2.425270 8.778171 30 C 10.048516 5.215271 12.166159 2.801318 9.758549 31 C 11.280572 6.619937 13.437484 4.229631 10.842306 32 H 4.931897 4.210328 4.841147 5.685564 6.023752 33 H 3.201077 3.814188 6.125397 4.662843 3.870506 34 H 2.644239 4.596445 5.107486 6.057161 4.134350 35 H 6.395068 4.866620 5.723308 4.890100 6.515651 36 H 6.130183 5.780574 4.312131 6.390248 6.560752 37 H 6.992288 4.638616 5.929277 5.349280 7.579683 38 H 3.676282 5.656428 5.115812 5.627086 3.138942 39 H 4.673804 7.271888 3.372226 7.419984 4.258836 40 H 5.013295 8.508945 2.162165 9.982540 6.291760 41 H 5.752800 9.428332 2.144642 9.837127 5.505505 42 H 1.081205 6.933248 5.137622 8.217340 3.149046 43 H 7.602573 1.080620 9.816383 2.947120 8.460728 44 H 3.135031 8.473593 6.176464 8.521339 1.081467 45 H 8.944245 2.725137 11.329607 2.165028 9.367656 46 H 7.483502 4.041560 8.876602 2.146432 7.166095 47 H 10.711916 5.065680 13.185168 3.407462 10.756153 48 H 9.546019 5.899337 11.167652 3.408630 8.920478 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806950 6.137004 8.074143 7.515958 8.388966 33 H 5.702531 5.025390 6.817115 6.259732 7.062539 34 H 7.053581 6.555522 8.282989 7.862000 8.645563 35 H 6.244844 4.653635 7.180628 5.842803 7.012843 36 H 7.699467 6.337533 8.754512 7.578678 8.706223 37 H 6.537425 5.502657 7.626111 6.756092 7.725688 38 H 6.922971 5.327150 7.787097 6.403053 7.564514 39 H 8.795967 7.039758 9.685871 8.116179 9.387708 40 H 11.140757 10.253866 12.380360 11.585384 12.589243 41 H 11.208766 9.502729 12.145389 10.583317 11.865252 42 H 9.153985 8.591963 10.284643 9.786112 10.577663 43 H 2.914464 4.322624 4.250905 5.322127 5.296513 44 H 9.592853 8.246381 10.320199 9.076083 10.086472 45 H 1.084896 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382853 3.255855 0.000000 34 H 10.009782 2.600642 1.779359 0.000000 35 H 8.253079 3.058782 4.262304 4.741959 0.000000 36 H 9.983806 2.497217 4.715086 4.522292 1.776201 37 H 9.031946 2.474113 4.856186 4.871233 1.774238 38 H 8.735340 4.031689 2.595587 3.460931 3.485530 39 H 10.537993 4.316343 4.524814 4.583192 3.536935 40 H 13.947802 4.492460 6.144167 4.647942 6.436535 41 H 13.011064 5.802899 6.595922 6.117688 5.550432 42 H 11.855576 4.892672 3.584222 2.543385 6.828141 43 H 6.630504 5.142560 4.653883 5.377220 5.923062 44 H 11.074442 6.955242 4.764884 5.186565 7.110755 45 H 4.579415 6.841231 5.856590 7.034424 6.728145 46 H 4.595268 5.568566 4.592329 6.086606 3.763726 47 H 2.674669 8.952496 7.678788 9.101104 8.210653 48 H 2.674656 8.044179 6.784442 8.412346 6.042118 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982932 4.816759 0.000000 39 H 3.162281 4.703712 2.407472 0.000000 40 H 4.931381 6.133371 6.047609 4.950174 0.000000 41 H 4.514427 6.282040 4.762391 2.499009 4.299208 42 H 6.394158 7.165912 4.506800 5.344449 4.653023 43 H 6.815861 5.598927 6.651026 8.332543 9.348805 44 H 7.244212 8.325855 3.662487 4.640549 7.107489 45 H 8.026972 6.782059 7.417686 9.289824 11.168901 46 H 5.484493 4.851526 4.468782 6.039692 9.508447 47 H 9.750045 8.557675 8.798330 10.735798 13.276485 48 H 7.809879 7.144137 6.524167 8.104405 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217654 0.000000 43 H 10.473568 7.597243 0.000000 44 H 5.767382 4.166331 9.282292 0.000000 45 H 11.639423 9.143712 2.246339 10.010923 0.000000 46 H 8.494647 8.087828 4.795981 7.560195 4.296988 47 H 13.190852 11.066281 4.697616 11.212125 2.451831 48 H 10.536138 10.232465 6.345082 9.104508 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623269 0.0596359 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3094.3976268845 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.77D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-88559.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= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 3517 230. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2301 1783. Error on total polarization charges = 0.01051 SCF Done: E(RPBE1PBE) = -1793.75091624 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0070 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002854 -0.000001908 2 9 0.000000305 -0.000002248 -0.000000627 3 9 -0.000000106 0.000001173 -0.000000190 4 8 -0.000000197 0.000001329 0.000000587 5 7 -0.000000053 -0.000001053 0.000002745 6 7 0.000000060 -0.000000184 -0.000001293 7 7 -0.000000270 0.000000276 0.000003613 8 7 -0.000000133 -0.000001142 0.000004830 9 7 -0.000000366 0.000002424 0.000000009 10 6 -0.000000042 0.000000129 0.000000126 11 6 0.000000196 -0.000000432 -0.000001532 12 6 0.000000116 -0.000001242 0.000001174 13 6 -0.000000058 0.000000278 -0.000000034 14 6 0.000000027 0.000001000 -0.000002667 15 6 0.000000193 -0.000000993 -0.000001546 16 6 0.000000125 -0.000000767 -0.000000526 17 6 -0.000000228 0.000001791 0.000000345 18 6 0.000000204 -0.000001079 -0.000001346 19 6 0.000000077 -0.000000569 -0.000000462 20 6 -0.000000223 0.000002075 0.000000262 21 6 0.000000039 -0.000001907 0.000003467 22 6 0.000000426 -0.000002516 -0.000001681 23 6 -0.000000142 0.000000847 -0.000000080 24 6 0.000000144 -0.000000290 -0.000001081 25 6 -0.000000287 0.000000235 0.000004666 26 6 0.000000215 -0.000001140 -0.000001169 27 6 -0.000000189 0.000001235 -0.000000634 28 6 0.000000050 -0.000000469 -0.000000814 29 6 -0.000000322 0.000001974 -0.000000477 30 6 -0.000000137 0.000001086 -0.000000454 31 6 0.000000067 0.000001977 -0.000000398 32 1 0.000000306 -0.000001270 -0.000001977 33 1 0.000000103 -0.000001431 0.000001340 34 1 0.000000237 -0.000002358 0.000000766 35 1 -0.000000101 0.000001919 -0.000002249 36 1 -0.000000003 0.000001432 -0.000002684 37 1 0.000000143 0.000000664 -0.000003806 38 1 -0.000000278 0.000001387 0.000001710 39 1 -0.000000347 0.000002692 0.000000630 40 1 0.000000225 -0.000001485 -0.000000760 41 1 -0.000000423 0.000003198 0.000000497 42 1 0.000000140 -0.000002910 0.000003153 43 1 0.000000564 -0.000003449 -0.000001863 44 1 -0.000000453 0.000001054 0.000005617 45 1 0.000000282 -0.000002375 -0.000001486 46 1 -0.000000173 0.000001890 -0.000000631 47 1 0.000000213 -0.000001075 -0.000000999 48 1 -0.000000357 0.000003172 -0.000000162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005617 RMS 0.000001525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000237 RMS 0.000000043 Search for a local minimum. Step number 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= -7.28D-12 DEPred=-1.86D-11 R= 3.92D-01 Trust test= 3.92D-01 RLast= 1.72D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00050 0.00206 0.00290 0.00305 0.00490 Eigenvalues --- 0.00566 0.00999 0.01233 0.01500 0.01548 Eigenvalues --- 0.01816 0.01932 0.01971 0.02067 0.02096 Eigenvalues --- 0.02120 0.02141 0.02163 0.02175 0.02190 Eigenvalues --- 0.02208 0.02216 0.02226 0.02240 0.02254 Eigenvalues --- 0.02269 0.02277 0.02294 0.02384 0.02470 Eigenvalues --- 0.02521 0.02889 0.03032 0.03961 0.04697 Eigenvalues --- 0.04912 0.04962 0.05549 0.05613 0.05667 Eigenvalues --- 0.05766 0.05899 0.06491 0.06898 0.07187 Eigenvalues --- 0.07538 0.08239 0.09016 0.09419 0.12373 Eigenvalues --- 0.13739 0.14688 0.14956 0.15475 0.15945 Eigenvalues --- 0.15994 0.16001 0.16007 0.16013 0.16041 Eigenvalues --- 0.16070 0.16118 0.16232 0.16879 0.17021 Eigenvalues --- 0.17779 0.18770 0.20751 0.21457 0.21967 Eigenvalues --- 0.22640 0.22855 0.23324 0.23886 0.24160 Eigenvalues --- 0.24276 0.24526 0.24938 0.24989 0.25011 Eigenvalues --- 0.25235 0.25851 0.26222 0.26739 0.27391 Eigenvalues --- 0.28698 0.29407 0.29960 0.30836 0.31472 Eigenvalues --- 0.31980 0.32982 0.33748 0.34455 0.34500 Eigenvalues --- 0.34552 0.34609 0.34806 0.35276 0.35418 Eigenvalues --- 0.35419 0.35448 0.35521 0.35584 0.35603 Eigenvalues --- 0.35720 0.35910 0.36034 0.36171 0.36433 Eigenvalues --- 0.36784 0.41292 0.42026 0.42625 0.42909 Eigenvalues --- 0.43051 0.44013 0.45443 0.45962 0.46289 Eigenvalues --- 0.46461 0.47164 0.47447 0.47681 0.47970 Eigenvalues --- 0.48888 0.49358 0.50170 0.50499 0.52387 Eigenvalues --- 0.53148 0.54377 0.56598 0.57404 0.61301 Eigenvalues --- 0.63489 0.65969 1.26937 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-3.52519977D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33780 0.66220 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30137 0.00000 0.00000 -0.00000 0.00000 3.30137 R2 3.23238 0.00000 0.00000 0.00000 0.00000 3.23238 R3 2.55178 0.00000 0.00000 -0.00000 0.00000 2.55178 R4 2.53088 -0.00000 -0.00000 0.00000 -0.00000 2.53088 R5 2.65396 -0.00000 -0.00000 0.00000 -0.00000 2.65396 R6 1.84545 -0.00000 -0.00000 0.00000 0.00000 1.84545 R7 2.55029 -0.00000 0.00000 0.00000 0.00000 2.55029 R8 2.73657 -0.00000 -0.00000 0.00000 -0.00000 2.73657 R9 2.53380 -0.00000 0.00000 -0.00000 -0.00000 2.53379 R10 2.45363 -0.00000 -0.00000 -0.00000 -0.00000 2.45363 R11 2.60128 -0.00000 -0.00000 -0.00000 -0.00000 2.60127 R12 2.49967 0.00000 0.00000 0.00000 0.00000 2.49967 R13 2.50121 0.00000 -0.00000 -0.00000 -0.00000 2.50121 R14 2.55598 -0.00000 0.00000 -0.00000 -0.00000 2.55598 R15 2.19711 -0.00000 -0.00000 -0.00000 -0.00000 2.19711 R16 2.94788 0.00000 0.00000 -0.00000 0.00000 2.94788 R17 2.92114 -0.00000 -0.00000 0.00000 -0.00000 2.92114 R18 2.89772 0.00000 -0.00000 0.00000 0.00000 2.89772 R19 2.89045 0.00000 -0.00000 0.00000 0.00000 2.89045 R20 2.84342 -0.00000 -0.00000 0.00000 -0.00000 2.84342 R21 2.06800 -0.00000 -0.00000 0.00000 -0.00000 2.06800 R22 2.06559 0.00000 0.00000 0.00000 0.00000 2.06559 R23 2.05970 -0.00000 0.00000 -0.00000 -0.00000 2.05970 R24 2.63650 -0.00000 -0.00000 0.00000 0.00000 2.63650 R25 2.63855 -0.00000 0.00000 -0.00000 -0.00000 2.63855 R26 2.06170 -0.00000 -0.00000 0.00000 -0.00000 2.06170 R27 2.06546 -0.00000 -0.00000 0.00000 -0.00000 2.06546 R28 2.06551 0.00000 -0.00000 0.00000 0.00000 2.06551 R29 2.61655 -0.00000 0.00000 -0.00000 0.00000 2.61655 R30 2.62893 0.00000 -0.00000 0.00000 -0.00000 2.62893 R31 2.04877 -0.00000 -0.00000 0.00000 0.00000 2.04877 R32 2.59451 -0.00000 -0.00000 0.00000 -0.00000 2.59451 R33 2.77724 -0.00000 -0.00000 0.00000 -0.00000 2.77724 R34 2.62015 -0.00000 -0.00000 -0.00000 -0.00000 2.62015 R35 2.04741 -0.00000 -0.00000 -0.00000 -0.00000 2.04741 R36 2.61852 0.00000 0.00000 -0.00000 0.00000 2.61852 R37 2.04869 0.00000 0.00000 0.00000 0.00000 2.04869 R38 2.04318 0.00000 0.00000 0.00000 0.00000 2.04318 R39 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R40 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R41 2.65007 -0.00000 -0.00000 0.00000 -0.00000 2.65007 R42 2.04368 0.00000 0.00000 0.00000 0.00000 2.04368 R43 2.61609 0.00000 0.00000 -0.00000 -0.00000 2.61609 R44 2.05016 -0.00000 -0.00000 0.00000 0.00000 2.05016 R45 2.61785 0.00000 0.00000 -0.00000 0.00000 2.61785 R46 2.04860 -0.00000 0.00000 0.00000 0.00000 2.04861 R47 2.65014 0.00000 0.00000 -0.00000 0.00000 2.65014 R48 2.04979 0.00000 0.00000 -0.00000 0.00000 2.04979 R49 2.64786 0.00000 0.00000 -0.00000 0.00000 2.64786 R50 2.05005 0.00000 0.00000 -0.00000 0.00000 2.05005 R51 2.69912 0.00000 0.00000 -0.00000 0.00000 2.69912 A1 1.56374 -0.00000 -0.00000 0.00000 -0.00000 1.56374 A2 1.86929 -0.00000 0.00000 -0.00000 0.00000 1.86929 A3 2.09775 0.00000 -0.00000 0.00000 -0.00000 2.09775 A4 1.91097 -0.00000 -0.00000 -0.00000 -0.00000 1.91097 A5 2.27376 0.00000 0.00000 -0.00000 0.00000 2.27376 A6 1.95564 -0.00000 0.00000 -0.00000 0.00000 1.95564 A7 1.79352 0.00000 0.00000 0.00000 0.00000 1.79352 A8 1.79146 0.00000 0.00000 0.00000 0.00000 1.79146 A9 1.87363 0.00000 -0.00000 0.00000 -0.00000 1.87363 A10 1.90487 -0.00000 0.00000 -0.00000 -0.00000 1.90487 A11 1.93172 0.00000 0.00000 -0.00000 -0.00000 1.93172 A12 1.91965 0.00000 0.00000 -0.00000 0.00000 1.91965 A13 1.90865 -0.00000 0.00000 -0.00000 0.00000 1.90865 A14 1.92467 -0.00000 -0.00000 0.00000 -0.00000 1.92467 A15 1.94172 -0.00000 -0.00000 -0.00000 -0.00000 1.94172 A16 1.96968 0.00000 -0.00000 0.00000 -0.00000 1.96968 A17 1.85529 -0.00000 0.00000 0.00000 0.00000 1.85529 A18 1.92039 -0.00000 -0.00000 -0.00000 -0.00000 1.92039 A19 1.90044 0.00000 0.00000 -0.00000 0.00000 1.90044 A20 1.87277 0.00000 0.00000 -0.00000 0.00000 1.87277 A21 1.94431 -0.00000 -0.00000 0.00000 -0.00000 1.94431 A22 1.89320 0.00000 -0.00000 0.00000 0.00000 1.89320 A23 1.87753 0.00000 0.00000 -0.00000 0.00000 1.87753 A24 1.89625 0.00000 0.00000 -0.00000 0.00000 1.89625 A25 1.94584 -0.00000 -0.00000 -0.00000 -0.00000 1.94584 A26 1.90578 -0.00000 -0.00000 0.00000 -0.00000 1.90578 A27 2.14681 0.00000 -0.00000 0.00000 0.00000 2.14681 A28 2.10648 -0.00000 0.00000 -0.00000 -0.00000 2.10648 A29 2.02989 -0.00000 -0.00000 0.00000 0.00000 2.02989 A30 1.92531 -0.00000 0.00000 -0.00000 -0.00000 1.92531 A31 1.93063 -0.00000 0.00000 -0.00000 0.00000 1.93063 A32 1.92004 0.00000 0.00000 0.00000 0.00000 1.92004 A33 1.89953 0.00000 0.00000 -0.00000 0.00000 1.89953 A34 1.89641 -0.00000 -0.00000 0.00000 -0.00000 1.89641 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98258 0.00000 -0.00000 0.00000 0.00000 1.98258 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19142 -0.00000 -0.00000 0.00000 -0.00000 2.19142 A39 2.08243 0.00000 0.00000 0.00000 0.00000 2.08243 A40 2.04282 -0.00000 -0.00000 -0.00000 -0.00000 2.04282 A41 2.15794 0.00000 0.00000 -0.00000 -0.00000 2.15794 A42 2.13396 -0.00000 -0.00000 0.00000 -0.00000 2.13396 A43 2.05655 -0.00000 -0.00000 -0.00000 -0.00000 2.05655 A44 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A45 2.00047 0.00000 0.00000 0.00000 0.00000 2.00047 A46 2.07751 0.00000 -0.00000 -0.00000 -0.00000 2.07751 A47 2.20521 -0.00000 0.00000 0.00000 0.00000 2.20521 A48 2.04862 -0.00000 -0.00000 0.00000 -0.00000 2.04862 A49 2.11053 0.00000 -0.00000 -0.00000 -0.00000 2.11053 A50 2.12403 0.00000 0.00000 0.00000 0.00000 2.12403 A51 2.06653 0.00000 0.00000 -0.00000 0.00000 2.06653 A52 2.12153 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09512 -0.00000 -0.00000 0.00000 -0.00000 2.09512 A54 1.92683 0.00000 -0.00000 0.00000 -0.00000 1.92683 A55 2.14388 0.00000 -0.00000 0.00000 0.00000 2.14388 A56 2.21244 -0.00000 0.00000 -0.00000 -0.00000 2.21244 A57 1.92232 -0.00000 -0.00000 -0.00000 -0.00000 1.92232 A58 2.10622 0.00000 0.00000 0.00000 0.00000 2.10623 A59 2.25464 -0.00000 -0.00000 -0.00000 -0.00000 2.25464 A60 2.06896 0.00000 0.00000 -0.00000 0.00000 2.06896 A61 2.08480 0.00000 -0.00000 0.00000 -0.00000 2.08480 A62 2.12942 -0.00000 -0.00000 0.00000 -0.00000 2.12942 A63 2.12512 -0.00000 -0.00000 0.00000 -0.00000 2.12512 A64 2.08555 0.00000 -0.00000 -0.00000 -0.00000 2.08555 A65 2.07251 0.00000 0.00000 0.00000 0.00000 2.07251 A66 2.00196 -0.00000 -0.00000 -0.00000 -0.00000 2.00196 A67 2.12297 0.00000 0.00000 0.00000 0.00000 2.12297 A68 2.15825 0.00000 -0.00000 0.00000 0.00000 2.15825 A69 2.10956 0.00000 -0.00000 -0.00000 -0.00000 2.10956 A70 2.10204 -0.00000 -0.00000 -0.00000 -0.00000 2.10204 A71 2.07159 0.00000 0.00000 0.00000 0.00000 2.07159 A72 2.11039 -0.00000 -0.00000 -0.00000 -0.00000 2.11039 A73 2.07366 0.00000 0.00000 -0.00000 0.00000 2.07366 A74 2.09914 -0.00000 -0.00000 0.00000 0.00000 2.09914 A75 2.09103 -0.00000 -0.00000 0.00000 -0.00000 2.09103 A76 2.09884 0.00000 0.00000 -0.00000 0.00000 2.09884 A77 2.09331 -0.00000 -0.00000 -0.00000 -0.00000 2.09331 A78 2.09018 -0.00000 -0.00000 0.00000 0.00000 2.09018 A79 2.10002 0.00000 0.00000 -0.00000 0.00000 2.10002 A80 2.09299 -0.00000 -0.00000 -0.00000 -0.00000 2.09299 A81 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09271 A82 2.09461 0.00000 0.00000 0.00000 0.00000 2.09461 A83 2.09587 -0.00000 -0.00000 0.00000 -0.00000 2.09587 A84 3.14154 -0.00000 -0.00000 -0.00000 -0.00000 3.14153 A85 3.14162 0.00000 0.00000 -0.00000 0.00000 3.14162 D1 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D2 3.12439 -0.00000 -0.00000 -0.00000 -0.00000 3.12439 D3 -0.00388 0.00000 -0.00000 0.00000 -0.00000 -0.00388 D4 3.14072 0.00000 -0.00000 -0.00000 -0.00001 3.14071 D5 -2.81055 -0.00000 0.00000 -0.00000 0.00000 -2.81055 D6 -0.73051 0.00000 0.00001 -0.00000 0.00000 -0.73051 D7 1.39076 0.00000 0.00000 -0.00000 0.00000 1.39076 D8 3.10536 0.00000 -0.00000 0.00000 -0.00000 3.10535 D9 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D10 -0.98478 -0.00000 -0.00001 0.00000 -0.00000 -0.98478 D11 1.10154 -0.00000 -0.00001 0.00000 -0.00000 1.10153 D12 -3.12225 -0.00000 -0.00001 0.00000 -0.00000 -3.12226 D13 2.11190 -0.00000 -0.00001 0.00001 -0.00001 2.11189 D14 -2.08497 -0.00000 -0.00001 0.00001 -0.00001 -2.08497 D15 -0.02557 -0.00000 -0.00001 0.00001 -0.00001 -0.02558 D16 -0.00528 -0.00000 -0.00000 -0.00000 -0.00000 -0.00528 D17 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D18 -3.10569 -0.00000 0.00000 -0.00000 0.00000 -3.10569 D19 0.04329 -0.00000 0.00000 -0.00000 0.00000 0.04329 D20 -0.00807 0.00000 0.00000 0.00000 0.00000 -0.00807 D21 -3.12408 0.00000 0.00000 0.00000 0.00000 -3.12408 D22 0.00506 -0.00000 -0.00000 0.00000 -0.00000 0.00506 D23 -3.13755 -0.00000 -0.00000 0.00000 0.00000 -3.13755 D24 0.00515 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 -3.06528 D43 1.13340 -0.00000 -0.00000 0.00000 -0.00000 1.13340 D44 -0.96762 -0.00000 -0.00000 0.00000 -0.00000 -0.96763 D45 -0.95885 -0.00000 -0.00000 0.00000 -0.00000 -0.95885 D46 -3.04336 -0.00000 -0.00000 0.00000 -0.00000 -3.04336 D47 1.13880 -0.00000 -0.00000 0.00000 -0.00000 1.13880 D48 -3.09561 -0.00000 -0.00000 0.00000 -0.00000 -3.09561 D49 0.04996 -0.00000 -0.00000 0.00000 -0.00000 0.04996 D50 1.12695 -0.00000 -0.00000 0.00000 -0.00000 1.12695 D51 -2.01066 -0.00000 -0.00000 0.00000 -0.00000 -2.01067 D52 -0.98605 -0.00000 -0.00000 0.00000 -0.00000 -0.98605 D53 2.15952 -0.00000 -0.00000 0.00000 -0.00000 2.15952 D54 1.12691 0.00000 -0.00000 0.00000 -0.00000 1.12690 D55 -0.97567 0.00000 -0.00000 0.00000 -0.00000 -0.97567 D56 -3.06440 0.00000 -0.00000 0.00000 -0.00000 -3.06441 D57 -1.06921 -0.00000 -0.00000 0.00000 -0.00000 -1.06921 D58 3.11141 -0.00000 -0.00000 0.00000 -0.00000 3.11140 D59 1.02267 -0.00000 -0.00000 0.00000 -0.00000 1.02267 D60 -3.11721 -0.00000 -0.00000 0.00000 -0.00000 -3.11721 D61 1.06341 -0.00000 -0.00000 0.00000 -0.00000 1.06340 D62 -1.02533 -0.00000 -0.00000 0.00000 -0.00000 -1.02533 D63 1.91792 -0.00000 -0.00001 0.00001 -0.00000 1.91792 D64 -1.25098 -0.00000 -0.00002 0.00001 -0.00000 -1.25098 D65 -2.18511 -0.00000 -0.00002 0.00001 -0.00000 -2.18511 D66 0.92918 -0.00000 -0.00002 0.00001 -0.00000 0.92918 D67 -0.11999 -0.00000 -0.00001 0.00001 -0.00000 -0.11999 D68 2.99430 -0.00000 -0.00002 0.00001 -0.00000 2.99430 D69 -0.00178 0.00000 0.00000 -0.00000 0.00000 -0.00178 D70 3.14072 0.00000 0.00000 -0.00000 0.00000 3.14072 D71 3.13599 0.00000 0.00000 -0.00000 0.00000 3.13600 D72 -0.00468 0.00000 0.00000 -0.00000 0.00000 -0.00468 D73 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D74 0.00844 -0.00000 -0.00000 0.00000 -0.00000 0.00844 D75 0.00385 -0.00000 -0.00000 0.00000 -0.00000 0.00385 D76 -3.12943 -0.00000 -0.00000 0.00000 -0.00000 -3.12943 D77 -3.13860 0.00000 -0.00000 0.00000 -0.00000 -3.13861 D78 0.00301 0.00000 -0.00000 0.00000 -0.00000 0.00301 D79 0.00209 -0.00000 -0.00000 0.00000 -0.00000 0.00209 D80 -3.13948 -0.00000 -0.00000 0.00000 -0.00000 -3.13948 D81 -0.00055 0.00000 0.00000 0.00000 0.00000 -0.00055 D82 -3.14086 0.00000 0.00000 -0.00000 0.00000 -3.14086 D83 3.13256 0.00000 -0.00000 0.00000 0.00000 3.13256 D84 -0.00775 0.00000 -0.00000 0.00000 0.00000 -0.00775 D85 0.00032 0.00000 0.00000 -0.00000 0.00000 0.00032 D86 3.13857 -0.00000 0.00001 0.00000 0.00001 3.13858 D87 -3.14017 0.00000 0.00000 -0.00000 -0.00000 -3.14017 D88 -0.00191 0.00000 0.00000 -0.00000 0.00000 -0.00191 D89 -3.11894 0.00000 0.00005 0.00000 0.00005 -3.11888 D90 0.02291 0.00000 0.00005 0.00000 0.00005 0.02296 D91 0.02151 0.00000 0.00005 0.00000 0.00006 0.02156 D92 -3.11984 0.00000 0.00005 0.00001 0.00006 -3.11978 D93 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14147 D94 0.00155 -0.00000 -0.00000 0.00000 -0.00000 0.00155 D95 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00010 D96 -3.14006 -0.00000 -0.00000 0.00000 -0.00000 -3.14006 D97 3.14075 -0.00000 0.00000 -0.00000 -0.00000 3.14075 D98 -0.00229 0.00000 0.00000 -0.00000 0.00000 -0.00229 D99 -0.00210 -0.00000 0.00000 -0.00000 -0.00000 -0.00210 D100 3.13804 0.00000 0.00000 -0.00000 0.00000 3.13804 D101 -3.14112 -0.00000 0.00000 0.00000 0.00000 -3.14112 D102 0.00200 -0.00000 0.00000 0.00000 0.00001 0.00200 D103 0.00022 -0.00000 0.00000 0.00000 0.00000 0.00022 D104 -3.13984 0.00000 0.00001 0.00000 0.00001 -3.13984 D105 3.14139 0.00000 -0.00000 -0.00000 -0.00000 3.14139 D106 0.00079 0.00000 -0.00000 -0.00000 -0.00000 0.00079 D107 0.00004 0.00000 -0.00000 -0.00000 -0.00000 0.00004 D108 -3.14056 0.00000 -0.00000 -0.00000 -0.00000 -3.14057 D109 -0.00035 0.00000 -0.00000 -0.00000 -0.00000 -0.00035 D110 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D111 3.13974 -0.00000 -0.00001 -0.00000 -0.00001 3.13973 D112 -0.00106 -0.00000 -0.00000 -0.00000 -0.00000 -0.00106 D113 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D114 -3.14143 -0.00000 0.00000 0.00000 0.00000 -3.14142 D115 3.14042 0.00000 0.00000 -0.00000 0.00000 3.14042 D116 -0.00083 -0.00000 0.00000 -0.00000 0.00000 -0.00083 D117 0.00022 0.00000 -0.00000 -0.00000 -0.00000 0.00022 D118 -3.14125 0.00000 0.00000 -0.00000 0.00000 -3.14125 D119 3.14102 -0.00000 -0.00000 -0.00000 -0.00000 3.14102 D120 -0.00045 0.00000 -0.00000 -0.00000 -0.00000 -0.00045 D121 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D122 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 D123 3.14130 0.00000 0.00000 0.00000 0.00000 3.14130 D124 -0.00042 -0.00000 -0.00000 0.00000 -0.00000 -0.00042 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=-2.019520D-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) 1.747 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7105 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3503 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3393 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4044 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9766 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3496 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4481 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3408 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2984 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3765 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3228 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3526 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1627 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5599 -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) 1.5047 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0943 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0931 -DE/DX = 0.0 ! ! R23 R(12,34) 1.0899 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3952 -DE/DX = 0.0 ! ! R25 R(13,17) 1.3963 -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) 1.3912 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0842 -DE/DX = 0.0 ! ! R32 R(18,22) 1.373 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4697 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3865 -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) 1.0806 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4029 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4024 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0815 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3844 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0849 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3853 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0841 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4024 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0847 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4012 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0848 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4283 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5956 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.1024 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1921 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4904 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.2771 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.0498 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7609 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6433 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.351 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.141 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6797 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.988 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.3577 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.2757 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2523 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.8544 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.3002 -DE/DX = 0.0 ! ! A18 A(14,11,15) 110.0305 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.8871 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.3019 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.4008 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4722 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5745 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.6469 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4882 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.1933 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.0033 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6924 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.3039 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.3121 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6168 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0102 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8353 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6563 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.356 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5936 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8307 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.5594 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3145 -DE/DX = 0.0 ! ! A40 A(2,16,19) 117.0448 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6406 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.267 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.8315 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.8999 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.6184 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0325 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.3491 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.3773 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9246 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.6982 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4037 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5549 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0414 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.3994 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8355 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.7636 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1407 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6778 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1812 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5425 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4504 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.007 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7607 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4933 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.746 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7037 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6372 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6585 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8686 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.4378 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6935 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9163 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8119 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.2717 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8072 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.255 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9378 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.7584 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3221 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.9196 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.9034 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0121 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.0845 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9967 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 180.0017 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.4031 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 179.0145 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2225 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.9495 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -161.0326 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.8549 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 79.6849 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 177.9237 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) 0.0061 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.424 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.1132 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.8921 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.0026 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.4602 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.4655 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.3024 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.879 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -177.9431 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.4804 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4622 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.9964 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2898 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.7685 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.2948 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9835 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4473 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9968 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4698 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8149 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.94 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.306 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.3386 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.5726 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -47.3266 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.0289 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.1868 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.5672 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2117 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.8463 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.5872 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -172.9672 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -175.6274 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.9391 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.4409 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -54.9381 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.3716 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 65.2484 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.3655 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.8625 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.5695 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.2026 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.4967 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.7312 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5669 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9017 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5775 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.2611 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.2703 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.5945 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6028 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.9285 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.7473 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 109.8885 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -71.6758 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -125.1978 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 53.2378 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -6.8749 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 171.5607 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.1021 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9502 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6793 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2684 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9928 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4836 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2204 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3032 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8288 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1723 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.12 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8789 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0315 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9581 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4825 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.444 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.0182 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) 179.8274 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) -179.9186 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.1094 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -178.6988 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 1.3154 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 1.2355 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -178.7504 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9933 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0889 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0056 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9122 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9518 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1311 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1205 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7966 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.973 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.1147 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0129 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.8994 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9885 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) 0.0451 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) 0.0022 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9412 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0203 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9746 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.8935 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.0609 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) -0.0097 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9904 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9329 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0478 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) 0.0126 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9805 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.9671 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.026 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0023 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) 179.9954 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.983 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0238 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.750628 -1.701451 2.561176 2 9 0 -3.564258 -1.136267 1.728159 3 9 0 -6.998744 -1.092896 -1.443890 4 8 0 -0.864813 0.296723 -1.249759 5 7 0 -2.135854 2.031925 0.742655 6 7 0 1.551013 -1.019921 0.226955 7 7 0 -1.833834 2.740125 -0.365739 8 7 0 -3.515628 3.729808 0.759739 9 7 0 8.659642 0.911026 -1.678071 10 6 0 -1.554958 -0.206893 -0.135104 11 6 0 -0.884072 -1.560091 0.255035 12 6 0 -1.434230 0.798751 1.032631 13 6 0 -3.029957 -0.450574 -0.476175 14 6 0 -0.801555 -2.504411 -0.945386 15 6 0 0.479736 -1.381730 0.865168 16 6 0 -3.962325 -0.899052 0.459812 17 6 0 -3.507841 -0.232067 -1.769783 18 6 0 2.650974 -0.965578 1.052778 19 6 0 -5.296983 -1.122440 0.166642 20 6 0 -4.838938 -0.442358 -2.115203 21 6 0 -3.140083 2.632445 1.397419 22 6 0 2.402165 -1.304340 2.359813 23 6 0 -5.712426 -0.884535 -1.134612 24 6 0 3.947826 -0.566673 0.488038 25 6 0 -2.691138 3.746054 -0.312358 26 6 0 5.110755 -0.517906 1.271256 27 6 0 4.033799 -0.223782 -0.869034 28 6 0 6.322864 -0.138922 0.720199 29 6 0 5.241049 0.156721 -1.431913 30 6 0 6.395010 0.201353 -0.638375 31 6 0 7.643402 0.592590 -1.211552 32 1 0 -1.525333 -2.012141 1.017934 33 1 0 -0.377078 1.029820 1.186980 34 1 0 -1.850435 0.392202 1.954301 35 1 0 -0.146625 -2.086750 -1.711488 36 1 0 -1.792545 -2.664975 -1.377582 37 1 0 -0.401317 -3.472360 -0.633000 38 1 0 -1.066613 1.250582 -1.305584 39 1 0 -2.801713 0.105705 -2.519919 40 1 0 -5.984015 -1.469492 0.929129 41 1 0 -5.197483 -0.269613 -3.123629 42 1 0 -3.552749 2.246333 2.319172 43 1 0 3.084782 -1.344130 3.196586 44 1 0 -2.712545 4.514138 -1.073383 45 1 0 5.075953 -0.779053 2.323677 46 1 0 3.135644 -0.260161 -1.475015 47 1 0 7.215939 -0.105078 1.334895 48 1 0 5.296505 0.420157 -2.482820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.430755 0.000000 3 F 8.744350 4.675411 0.000000 4 O 4.596257 4.267137 6.292363 0.000000 5 N 5.057360 3.612339 6.180063 2.931925 0.000000 6 N 2.560017 5.332274 8.711796 3.122572 4.813803 7 N 5.913871 4.733412 6.521560 2.773212 1.349556 8 N 7.137555 4.961742 6.344017 4.780269 2.187893 9 N 9.346055 12.853698 15.787831 9.553851 11.120210 10 C 3.849591 2.893574 5.668574 1.404417 2.473905 11 C 2.830285 3.087575 6.363476 2.390092 3.835011 12 C 3.655278 2.960587 6.377719 2.405321 1.448130 13 C 5.008295 2.369545 4.135253 2.417588 2.906505 14 C 3.917907 4.080710 6.375424 2.818333 5.020775 15 C 1.747011 4.142330 7.832167 3.016279 4.302251 16 C 5.222213 1.350345 3.589080 3.734581 3.465057 17 C 6.249068 3.613359 3.610212 2.745112 3.649706 18 C 2.535368 6.254149 9.968280 4.388148 5.656406 19 C 6.530134 2.332566 2.343219 4.864602 4.502726 20 C 7.395747 4.108254 2.353428 4.133872 4.647159 21 C 5.939244 3.806902 6.069634 4.200000 1.340827 22 C 1.710502 6.002119 10.143468 5.124994 5.859990 23 C 7.489811 3.587959 1.339283 4.990790 4.982142 24 C 3.975890 7.635034 11.128192 5.189113 6.620325 25 C 7.055371 5.363125 6.576570 4.013983 2.087973 26 C 4.698444 8.709017 12.423469 6.536555 7.700286 27 C 4.972832 8.081368 11.081643 4.940878 6.763902 28 C 6.072932 9.988286 13.529914 7.465468 8.732868 29 C 6.289789 9.444115 12.303423 6.110182 7.916049 30 C 6.761423 10.323601 13.480229 7.286146 8.833679 31 C 8.185746 11.715054 14.740668 8.513444 10.075935 32 H 2.767331 2.329977 6.071558 3.302964 4.099144 33 H 3.258830 3.891391 7.434639 2.590949 2.072422 34 H 3.393701 2.307498 6.344943 3.353590 2.058698 35 H 4.382828 4.941134 6.928989 2.531784 5.190697 36 H 4.786431 3.888643 5.438781 3.106233 5.164701 37 H 3.829603 4.586567 7.060129 3.847234 5.932807 38 H 5.193139 4.597703 6.379748 0.976568 2.439069 39 H 6.457744 4.491118 4.495504 2.324085 3.846827 40 H 6.933455 2.569963 2.608202 5.837233 5.206057 41 H 8.351479 5.192145 2.596894 4.754383 5.442316 42 H 5.844879 3.433862 6.098029 4.874756 2.130485 43 H 2.445343 6.812432 11.102911 6.169416 6.683904 44 H 7.989814 6.364050 7.067362 4.607799 3.129209 45 H 4.428956 8.668073 12.652721 7.015657 7.900088 46 H 4.904738 7.477739 10.168590 4.045308 6.161202 47 H 6.771442 10.836543 14.517391 8.493553 9.611117 48 H 7.113937 9.933172 12.431486 6.284705 8.260838 6 7 8 9 10 6 N 0.000000 7 N 5.093763 0.000000 8 N 6.965245 2.252688 0.000000 9 N 7.608567 10.732235 12.732857 0.000000 10 C 3.230968 2.969155 4.488049 10.390791 0.000000 11 C 2.494436 4.447389 5.929827 10.046183 1.559949 12 C 3.587249 2.425707 3.605244 10.452117 1.545800 13 C 4.669458 3.409320 4.386223 11.829845 1.533406 14 C 3.018720 5.376500 7.009931 10.085449 2.550051 15 C 1.298405 4.884406 6.488596 8.867674 2.553579 16 C 5.519577 4.296000 4.660025 12.929075 2.574573 17 C 5.495424 3.688843 4.700531 12.221404 2.546873 18 C 1.376535 5.988149 7.756256 6.861725 4.435823 19 C 6.849029 5.215001 5.202817 14.224111 3.864199 20 C 6.830136 4.713753 5.236737 13.573297 3.841973 21 C 6.059385 2.196954 1.323584 12.314846 3.594870 22 C 2.313965 6.459877 7.932412 7.769709 4.804979 23 C 7.391194 5.364029 5.450381 14.493990 4.329291 24 C 2.453224 6.715016 8.616073 5.392294 5.549629 25 C 6.403219 1.322767 1.352569 11.778912 4.116809 26 C 3.743573 7.843585 9.629081 4.830629 6.819553 27 C 2.828296 6.592963 8.676268 4.831227 5.636767 28 C 4.877500 8.717791 10.571875 3.509219 7.924407 29 C 4.213394 7.606883 9.708227 3.509466 6.928177 30 C 5.069972 8.615891 10.612515 2.590977 7.976336 31 C 6.464263 9.754246 11.758065 1.162663 9.295577 32 H 3.327770 4.959209 6.082591 10.933758 2.142263 33 H 2.973318 2.730974 4.162087 9.480767 2.159807 34 H 4.067882 3.300848 3.916562 11.132162 2.193589 35 H 2.788846 5.287384 7.161668 9.302586 2.828825 36 H 4.057108 5.499148 6.959196 11.051076 2.764483 37 H 3.250473 6.381105 7.969308 10.119646 3.498866 38 H 3.788908 1.921113 4.050901 9.739306 1.932029 39 H 5.268640 3.538000 4.939631 11.520412 2.709143 40 H 7.581016 6.051574 5.757981 15.063235 4.726869 41 H 7.571762 5.289481 5.822762 13.982255 4.712028 42 H 6.410474 3.226026 2.152651 12.919113 4.004117 43 H 3.358015 7.318749 8.674589 7.741257 5.824144 44 H 7.105956 2.102384 2.149524 11.944652 4.950607 45 H 4.108462 8.207480 9.828072 5.631446 7.095206 46 H 2.446425 5.909985 8.071765 5.650440 4.878519 47 H 5.844301 9.637724 11.410683 3.492092 8.893812 48 H 4.842046 7.791406 9.955986 3.492745 7.269629 11 12 13 14 15 11 C 0.000000 12 C 2.543907 0.000000 13 C 2.523989 2.526590 0.000000 14 C 1.529562 3.901757 3.066624 0.000000 15 C 1.504675 2.906167 3.870943 2.486006 0.000000 16 C 3.155083 3.098697 1.395176 3.813428 4.486558 17 C 3.570393 3.635378 1.396259 3.628659 4.915839 18 C 3.672382 4.449961 5.905583 4.275584 2.218705 19 C 4.435441 4.400202 2.450311 4.832735 5.824574 20 C 4.744294 4.800130 2.441084 4.681986 6.168738 21 C 4.896120 2.530898 3.609362 6.111035 5.431389 22 C 3.910863 4.571906 6.187059 4.756924 2.436326 23 C 5.069566 5.082653 2.795979 5.174598 6.526040 24 C 4.938462 5.579201 7.045044 5.325988 3.582484 25 C 5.634057 3.474969 4.213469 6.560454 6.142897 26 C 6.169019 6.680370 8.326418 6.619298 4.728364 27 C 5.218688 5.878880 7.078306 5.346751 4.120638 28 C 7.360436 7.819804 9.434177 7.689412 5.975594 29 C 6.581059 7.144615 8.348160 6.620528 5.505770 30 C 7.542275 8.027835 9.448880 7.694541 6.305336 31 C 8.916430 9.353195 10.749399 8.998865 7.715492 32 H 1.094339 2.812406 2.633391 2.149607 2.107382 33 H 2.798786 1.093063 3.463441 4.149452 2.579393 34 H 2.762754 1.089947 2.829975 4.230686 3.124539 35 H 2.165274 4.185000 3.537891 1.091003 2.743818 36 H 2.170606 4.234963 2.692080 1.092994 3.440917 37 H 2.162968 4.699321 4.008183 1.093023 2.718731 38 H 3.220052 2.409676 2.727007 3.781530 3.745988 39 H 3.761993 3.869228 2.130359 3.645887 4.943600 40 H 5.145097 5.084897 3.426300 5.607384 6.464663 41 H 5.629052 5.707712 3.426358 5.391035 7.026958 42 H 5.086390 2.870332 3.919258 6.387173 5.615862 43 H 4.944812 5.449414 7.188718 5.797051 3.496167 44 H 6.481070 4.457969 5.010566 7.275184 6.979248 45 H 6.356980 6.821931 8.582124 6.943250 4.859596 46 H 4.565195 5.319147 6.248886 4.562752 3.713249 47 H 8.300201 8.702511 10.410463 8.673909 6.872184 48 H 7.043916 7.602928 8.608993 6.935642 6.136536 16 17 18 19 20 16 C 0.000000 17 C 2.371185 0.000000 18 C 6.640163 6.814389 0.000000 19 C 1.384617 2.782721 7.998742 0.000000 20 C 2.758210 1.391170 8.149150 2.424692 0.000000 21 C 3.745218 4.286239 6.826485 4.501799 4.967800 22 C 6.654397 7.289136 1.372955 8.007495 8.555837 23 C 2.367541 2.385236 8.645097 1.386525 1.385663 24 C 7.917182 7.797223 1.469654 9.267075 9.165126 25 C 4.877415 4.314689 7.252671 5.542753 5.040445 26 C 9.117263 9.143840 2.509714 10.483637 10.510480 27 C 8.133869 7.595245 2.481094 9.430997 8.962487 28 C 10.316526 10.141570 3.778458 11.674527 11.520303 29 C 9.454913 8.764039 3.760549 10.735071 10.120865 30 C 10.473362 9.976693 4.270777 11.794202 11.348875 31 C 11.819956 11.195620 5.699072 13.126093 12.557727 32 H 2.736677 3.856212 4.305583 3.967570 4.822939 33 H 4.135616 4.487370 3.628873 5.466149 5.742814 34 H 2.891524 4.123773 4.787379 4.167560 5.117470 35 H 4.548048 3.839404 4.089591 5.566279 4.988468 36 H 3.347006 3.002516 5.342233 4.128575 3.842476 37 H 4.527354 4.630579 4.294448 5.488998 5.574075 38 H 4.015308 2.893669 4.928863 5.068995 4.213307 39 H 3.351918 1.084164 6.606330 3.866824 2.148128 40 H 2.152414 3.866107 8.650563 1.083440 3.410888 41 H 3.842247 2.165456 8.917681 3.400456 1.084122 42 H 3.676740 4.781635 7.099740 4.361693 5.342941 43 H 7.572962 8.328517 2.219776 8.915363 9.581943 44 H 5.763269 4.862503 7.957084 6.323606 5.493067 45 H 9.229239 9.525604 2.744175 10.600402 10.868398 46 H 7.384640 6.650081 2.668756 8.634105 8.002311 47 H 11.240541 11.164883 4.653919 12.608452 12.543404 48 H 9.804353 8.857219 4.628125 11.028202 10.178716 21 22 23 24 25 21 C 0.000000 22 C 6.865930 0.000000 23 C 5.039571 8.844989 0.000000 24 C 7.829418 2.537078 9.800740 0.000000 25 C 2.089262 7.654326 5.589870 7.957141 0.000000 26 C 8.832721 3.023225 11.093415 1.402930 9.030986 27 C 8.047324 3.775618 9.772207 1.402359 7.829065 28 C 9.883646 4.406633 12.200183 2.424391 9.869723 29 C 9.185733 4.956929 11.006871 2.425270 8.778171 30 C 10.048516 5.215271 12.166159 2.801318 9.758549 31 C 11.280572 6.619937 13.437484 4.229631 10.842306 32 H 4.931897 4.210328 4.841147 5.685564 6.023752 33 H 3.201077 3.814188 6.125397 4.662843 3.870506 34 H 2.644239 4.596445 5.107486 6.057161 4.134350 35 H 6.395068 4.866620 5.723308 4.890100 6.515651 36 H 6.130183 5.780574 4.312131 6.390248 6.560752 37 H 6.992288 4.638616 5.929277 5.349280 7.579683 38 H 3.676282 5.656428 5.115812 5.627086 3.138942 39 H 4.673804 7.271888 3.372226 7.419984 4.258836 40 H 5.013295 8.508945 2.162165 9.982540 6.291760 41 H 5.752800 9.428332 2.144642 9.837127 5.505505 42 H 1.081205 6.933248 5.137622 8.217340 3.149046 43 H 7.602573 1.080620 9.816383 2.947120 8.460728 44 H 3.135031 8.473593 6.176464 8.521339 1.081467 45 H 8.944245 2.725137 11.329607 2.165028 9.367656 46 H 7.483502 4.041560 8.876602 2.146432 7.166095 47 H 10.711916 5.065680 13.185168 3.407462 10.756153 48 H 9.546019 5.899337 11.167652 3.408630 8.920478 26 27 28 29 30 26 C 0.000000 27 C 2.413957 0.000000 28 C 1.384378 2.787953 0.000000 29 C 2.789126 1.385304 2.426791 0.000000 30 C 2.411086 2.410241 1.402396 1.401186 0.000000 31 C 3.716429 3.716587 2.451651 2.451498 1.428314 32 H 6.806950 6.137004 8.074143 7.515958 8.388966 33 H 5.702531 5.025390 6.817115 6.259732 7.062539 34 H 7.053581 6.555522 8.282989 7.862000 8.645563 35 H 6.244844 4.653635 7.180628 5.842803 7.012843 36 H 7.699467 6.337533 8.754512 7.578678 8.706223 37 H 6.537425 5.502657 7.626111 6.756092 7.725688 38 H 6.922971 5.327150 7.787097 6.403053 7.564514 39 H 8.795967 7.039758 9.685871 8.116179 9.387708 40 H 11.140757 10.253866 12.380360 11.585384 12.589243 41 H 11.208766 9.502729 12.145389 10.583317 11.865252 42 H 9.153985 8.591963 10.284643 9.786112 10.577663 43 H 2.914464 4.322624 4.250905 5.322127 5.296513 44 H 9.592853 8.246381 10.320199 9.076083 10.086472 45 H 1.084896 3.404088 2.129718 3.873937 3.387456 46 H 3.392566 1.084075 3.871955 2.146713 3.396532 47 H 2.146225 3.872649 1.084703 3.409393 2.159078 48 H 3.873958 2.147879 3.409591 1.084840 2.157908 31 32 33 34 35 31 C 0.000000 32 H 9.788817 0.000000 33 H 8.382853 3.255855 0.000000 34 H 10.009782 2.600642 1.779359 0.000000 35 H 8.253079 3.058782 4.262304 4.741959 0.000000 36 H 9.983806 2.497217 4.715086 4.522292 1.776201 37 H 9.031946 2.474113 4.856186 4.871233 1.774238 38 H 8.735340 4.031689 2.595587 3.460931 3.485530 39 H 10.537993 4.316343 4.524814 4.583192 3.536935 40 H 13.947802 4.492460 6.144167 4.647942 6.436535 41 H 13.011064 5.802899 6.595922 6.117688 5.550432 42 H 11.855576 4.892672 3.584222 2.543385 6.828141 43 H 6.630504 5.142560 4.653883 5.377220 5.923062 44 H 11.074442 6.955242 4.764884 5.186565 7.110755 45 H 4.579415 6.841231 5.856590 7.034424 6.728145 46 H 4.595268 5.568566 4.592329 6.086606 3.763726 47 H 2.674669 8.952496 7.678788 9.101104 8.210653 48 H 2.674656 8.044179 6.784442 8.412346 6.042118 36 37 38 39 40 36 H 0.000000 37 H 1.772508 0.000000 38 H 3.982932 4.816759 0.000000 39 H 3.162281 4.703712 2.407472 0.000000 40 H 4.931381 6.133371 6.047609 4.950174 0.000000 41 H 4.514427 6.282040 4.762391 2.499009 4.299208 42 H 6.394158 7.165912 4.506800 5.344449 4.653023 43 H 6.815861 5.598927 6.651026 8.332543 9.348805 44 H 7.244212 8.325855 3.662487 4.640549 7.107489 45 H 8.026972 6.782059 7.417686 9.289824 11.168901 46 H 5.484493 4.851526 4.468782 6.039692 9.508447 47 H 9.750045 8.557675 8.798330 10.735798 13.276485 48 H 7.809879 7.144137 6.524167 8.104405 11.935756 41 42 43 44 45 41 H 0.000000 42 H 6.217654 0.000000 43 H 10.473568 7.597243 0.000000 44 H 5.767382 4.166331 9.282292 0.000000 45 H 11.639423 9.143712 2.246339 10.010923 0.000000 46 H 8.494647 8.087828 4.795981 7.560195 4.296988 47 H 13.190852 11.066281 4.697616 11.212125 2.451831 48 H 10.536138 10.232465 6.345082 9.104508 4.958745 46 47 48 46 H 0.000000 47 H 4.956658 0.000000 48 H 2.479480 4.305234 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2760305 0.0623269 0.0596359 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.08481 -24.81511 -24.80518 -19.22957 -14.50659 Alpha occ. eigenvalues -- -14.44228 -14.41126 -14.40878 -14.40426 -10.33951 Alpha occ. eigenvalues -- -10.33564 -10.32509 -10.31556 -10.31263 -10.29497 Alpha occ. eigenvalues -- -10.29275 -10.28926 -10.28866 -10.28845 -10.27972 Alpha occ. eigenvalues -- -10.27468 -10.26765 -10.26680 -10.26598 -10.26167 Alpha occ. eigenvalues -- -10.25900 -10.25798 -10.25619 -10.25473 -10.25088 Alpha occ. eigenvalues -- -10.22729 -8.05339 -5.99031 -5.98670 -5.98415 Alpha occ. eigenvalues -- -1.27228 -1.26571 -1.13164 -1.06902 -1.00901 Alpha occ. eigenvalues -- -0.94752 -0.94265 -0.90794 -0.90676 -0.88432 Alpha occ. eigenvalues -- -0.85345 -0.83588 -0.82563 -0.79791 -0.79158 Alpha occ. eigenvalues -- -0.78978 -0.77090 -0.75369 -0.69648 -0.68091 Alpha occ. eigenvalues -- -0.66274 -0.66137 -0.65928 -0.64787 -0.62867 Alpha occ. eigenvalues -- -0.62161 -0.60939 -0.58717 -0.58007 -0.56703 Alpha occ. eigenvalues -- -0.56177 -0.55675 -0.53966 -0.53625 -0.51709 Alpha occ. eigenvalues -- -0.51356 -0.50398 -0.49667 -0.49304 -0.48639 Alpha occ. eigenvalues -- -0.48289 -0.47502 -0.46646 -0.46369 -0.45785 Alpha occ. eigenvalues -- -0.45437 -0.45109 -0.44869 -0.44643 -0.44125 Alpha occ. eigenvalues -- -0.43032 -0.41965 -0.41849 -0.40707 -0.40459 Alpha occ. eigenvalues -- -0.39264 -0.39063 -0.38638 -0.38208 -0.37828 Alpha occ. eigenvalues -- -0.37599 -0.37472 -0.37270 -0.36853 -0.36045 Alpha occ. eigenvalues -- -0.35074 -0.34051 -0.31924 -0.31241 -0.30874 Alpha occ. eigenvalues -- -0.30490 -0.29714 -0.29048 -0.28632 -0.28421 Alpha occ. eigenvalues -- -0.27602 -0.26141 -0.24070 Alpha virt. eigenvalues -- -0.06344 -0.02817 -0.01323 -0.01124 -0.00257 Alpha virt. eigenvalues -- 0.00165 0.01814 0.03551 0.04013 0.04735 Alpha virt. eigenvalues -- 0.08704 0.09218 0.10513 0.11145 0.11299 Alpha virt. eigenvalues -- 0.12851 0.13306 0.13490 0.14364 0.15094 Alpha virt. eigenvalues -- 0.15320 0.15563 0.16035 0.16222 0.17205 Alpha virt. eigenvalues -- 0.17644 0.17996 0.18167 0.18794 0.18976 Alpha virt. eigenvalues -- 0.19425 0.20435 0.20671 0.21336 0.21869 Alpha virt. eigenvalues -- 0.22288 0.22637 0.23317 0.24143 0.24857 Alpha virt. eigenvalues -- 0.25559 0.25970 0.26620 0.27375 0.27998 Alpha virt. eigenvalues -- 0.29457 0.30597 0.30700 0.31371 0.32787 Alpha virt. eigenvalues -- 0.33626 0.33965 0.34963 0.35943 0.37334 Alpha virt. eigenvalues -- 0.38237 0.38850 0.39544 0.40794 0.41069 Alpha virt. eigenvalues -- 0.44066 0.44361 0.45474 0.45922 0.48880 Alpha virt. eigenvalues -- 0.49447 0.50669 0.50992 0.51621 0.52515 Alpha virt. eigenvalues -- 0.52671 0.53282 0.53398 0.53967 0.54720 Alpha virt. eigenvalues -- 0.54945 0.55146 0.55502 0.55710 0.56928 Alpha virt. eigenvalues -- 0.57669 0.58063 0.58302 0.59064 0.59151 Alpha virt. eigenvalues -- 0.59585 0.59815 0.60031 0.60467 0.60931 Alpha virt. eigenvalues -- 0.61539 0.61867 0.62687 0.62852 0.63624 Alpha virt. eigenvalues -- 0.64352 0.65561 0.65826 0.66263 0.66439 Alpha virt. eigenvalues -- 0.66572 0.66843 0.67211 0.67322 0.68499 Alpha virt. eigenvalues -- 0.69398 0.70772 0.71864 0.72152 0.73373 Alpha virt. eigenvalues -- 0.73534 0.74593 0.75289 0.75525 0.76637 Alpha virt. eigenvalues -- 0.77642 0.78276 0.79036 0.79196 0.79790 Alpha virt. eigenvalues -- 0.79966 0.80637 0.80820 0.81477 0.81550 Alpha virt. eigenvalues -- 0.82706 0.82946 0.83452 0.83814 0.84520 Alpha virt. eigenvalues -- 0.84769 0.85045 0.85374 0.86510 0.87100 Alpha virt. eigenvalues -- 0.87771 0.87900 0.88610 0.88763 0.89425 Alpha virt. eigenvalues -- 0.89823 0.90587 0.91097 0.91449 0.92363 Alpha virt. eigenvalues -- 0.93291 0.94177 0.94964 0.95850 0.96222 Alpha virt. eigenvalues -- 0.96444 0.96826 0.98337 0.98785 0.99598 Alpha virt. eigenvalues -- 1.00218 1.00695 1.01304 1.02548 1.03589 Alpha virt. eigenvalues -- 1.04635 1.05733 1.06206 1.08064 1.10186 Alpha virt. eigenvalues -- 1.11143 1.12620 1.13545 1.14369 1.14836 Alpha virt. eigenvalues -- 1.15796 1.16554 1.17448 1.17972 1.18595 Alpha virt. eigenvalues -- 1.19414 1.19963 1.21886 1.22745 1.22924 Alpha virt. eigenvalues -- 1.23598 1.24034 1.26038 1.26827 1.28589 Alpha virt. eigenvalues -- 1.29016 1.29414 1.31060 1.31623 1.31972 Alpha virt. eigenvalues -- 1.33396 1.34057 1.34790 1.35704 1.36607 Alpha virt. eigenvalues -- 1.36985 1.37766 1.37897 1.38286 1.38391 Alpha virt. eigenvalues -- 1.38861 1.39759 1.40039 1.40805 1.42143 Alpha virt. eigenvalues -- 1.43585 1.43796 1.44253 1.45193 1.46131 Alpha virt. eigenvalues -- 1.47511 1.48175 1.49318 1.50144 1.50570 Alpha virt. eigenvalues -- 1.52198 1.52567 1.52633 1.53983 1.54978 Alpha virt. eigenvalues -- 1.57684 1.59101 1.60885 1.63217 1.63955 Alpha virt. eigenvalues -- 1.65335 1.66655 1.68681 1.69542 1.71251 Alpha virt. eigenvalues -- 1.72691 1.74256 1.75574 1.75831 1.76285 Alpha virt. eigenvalues -- 1.77107 1.77653 1.77913 1.78866 1.80570 Alpha virt. eigenvalues -- 1.80933 1.81217 1.81776 1.82198 1.82461 Alpha virt. eigenvalues -- 1.82737 1.83858 1.85586 1.86387 1.86979 Alpha virt. eigenvalues -- 1.87939 1.89122 1.90168 1.90838 1.91831 Alpha virt. eigenvalues -- 1.92308 1.92756 1.93336 1.93774 1.94059 Alpha virt. eigenvalues -- 1.94197 1.94911 1.96012 1.96636 1.97268 Alpha virt. eigenvalues -- 1.97461 1.98555 1.98844 1.99052 2.00970 Alpha virt. eigenvalues -- 2.01404 2.01724 2.03668 2.04620 2.06022 Alpha virt. eigenvalues -- 2.06050 2.06908 2.07082 2.07324 2.09144 Alpha virt. eigenvalues -- 2.09190 2.10677 2.11529 2.12331 2.13169 Alpha virt. eigenvalues -- 2.13396 2.13787 2.15260 2.16127 2.17208 Alpha virt. eigenvalues -- 2.18462 2.19311 2.20960 2.22307 2.23030 Alpha virt. eigenvalues -- 2.23800 2.25000 2.25443 2.26897 2.27027 Alpha virt. eigenvalues -- 2.27537 2.28258 2.28806 2.29354 2.30458 Alpha virt. eigenvalues -- 2.30887 2.31844 2.31920 2.33042 2.34234 Alpha virt. eigenvalues -- 2.35614 2.36054 2.37052 2.38020 2.38971 Alpha virt. eigenvalues -- 2.39666 2.40871 2.40938 2.41805 2.42205 Alpha virt. eigenvalues -- 2.43003 2.44782 2.46233 2.46610 2.47930 Alpha virt. eigenvalues -- 2.48815 2.49937 2.50142 2.50938 2.51180 Alpha virt. eigenvalues -- 2.51830 2.53692 2.54732 2.55279 2.56762 Alpha virt. eigenvalues -- 2.57988 2.58182 2.58852 2.59338 2.59758 Alpha virt. eigenvalues -- 2.60141 2.60222 2.61246 2.62142 2.62304 Alpha virt. eigenvalues -- 2.62628 2.65115 2.65680 2.66816 2.67274 Alpha virt. eigenvalues -- 2.68930 2.69310 2.69668 2.70068 2.71218 Alpha virt. eigenvalues -- 2.72957 2.74097 2.76157 2.77065 2.77381 Alpha virt. eigenvalues -- 2.78426 2.79635 2.80597 2.81569 2.83449 Alpha virt. eigenvalues -- 2.84409 2.84563 2.85445 2.88131 2.90025 Alpha virt. eigenvalues -- 2.91144 2.92604 2.92782 2.95229 2.95532 Alpha virt. eigenvalues -- 2.97853 2.99411 3.02745 3.05656 3.06581 Alpha virt. eigenvalues -- 3.07002 3.08386 3.10283 3.12007 3.14364 Alpha virt. eigenvalues -- 3.15367 3.19681 3.20304 3.20977 3.21360 Alpha virt. eigenvalues -- 3.25498 3.27322 3.28125 3.32374 3.33507 Alpha virt. eigenvalues -- 3.37438 3.38066 3.40699 3.42031 3.47298 Alpha virt. eigenvalues -- 3.48607 3.49397 3.49772 3.51693 3.53774 Alpha virt. eigenvalues -- 3.56084 3.57901 3.58924 3.80040 3.81374 Alpha virt. eigenvalues -- 3.85661 3.98812 4.04687 4.07824 4.09483 Alpha virt. eigenvalues -- 4.10535 4.12166 4.16160 4.16852 4.17617 Alpha virt. eigenvalues -- 4.19493 4.20832 4.24613 4.30654 4.34185 Alpha virt. eigenvalues -- 4.38212 4.39131 4.43491 4.44727 4.45246 Alpha virt. eigenvalues -- 4.45989 4.50432 4.54748 4.61415 4.66068 Alpha virt. eigenvalues -- 4.66358 4.78006 4.88986 4.93095 5.33600 Alpha virt. eigenvalues -- 5.73758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.326000 -0.000069 -0.000000 0.000015 0.000020 -0.083887 2 F -0.000069 9.099591 -0.000001 0.000014 -0.000432 -0.000001 3 F -0.000000 -0.000001 9.085746 0.000000 -0.000000 -0.000000 4 O 0.000015 0.000014 0.000000 8.233878 -0.005565 0.003514 5 N 0.000020 -0.000432 -0.000000 -0.005565 6.768137 0.000006 6 N -0.083887 -0.000001 -0.000000 0.003514 0.000006 6.900307 7 N -0.000001 -0.000003 -0.000000 -0.019354 0.258776 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000018 -0.075723 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.002103 0.001052 0.000000 0.224967 -0.036678 -0.003322 11 C -0.064975 -0.006716 -0.000000 -0.064974 0.003814 -0.063576 12 C 0.002614 -0.003757 -0.000000 -0.044654 0.226392 -0.003255 13 C -0.000207 -0.059540 0.000020 -0.056158 -0.009749 0.000020 14 C 0.003324 0.000092 -0.000000 -0.003146 -0.000084 -0.006268 15 C 0.297863 -0.000001 0.000000 -0.003302 0.000320 0.440741 16 C -0.000061 0.273338 0.003384 0.003084 -0.000196 -0.000001 17 C 0.000003 0.002977 0.003276 -0.007562 0.001078 0.000002 18 C -0.089136 0.000000 -0.000000 0.000323 -0.000004 0.433128 19 C -0.000001 -0.036964 -0.037314 -0.000052 -0.000045 0.000000 20 C -0.000000 -0.000017 -0.041243 0.000951 -0.000002 0.000000 21 C -0.000001 0.000038 0.000000 -0.000234 0.385757 -0.000000 22 C 0.319945 0.000000 0.000000 -0.000010 -0.000000 -0.113605 23 C -0.000000 0.002571 0.286687 -0.000016 0.000016 0.000000 24 C 0.003023 0.000000 -0.000000 0.000011 -0.000000 -0.066643 25 C 0.000000 -0.000000 0.000000 0.000298 -0.110114 -0.000000 26 C 0.000267 0.000000 0.000000 0.000000 0.000000 0.004864 27 C 0.000156 -0.000000 0.000000 -0.000046 0.000000 -0.008729 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000116 29 C 0.000019 -0.000000 0.000000 -0.000000 0.000000 0.000797 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000010 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001011 0.014383 0.000000 0.003172 -0.000011 0.003704 33 H -0.001739 0.000144 0.000000 -0.000386 -0.037391 0.001775 34 H 0.001320 0.012456 0.000000 0.003448 -0.033406 0.000138 35 H 0.000225 -0.000002 -0.000000 0.007530 -0.000002 0.007240 36 H -0.000179 0.000010 0.000000 -0.000334 -0.000001 0.000256 37 H 0.001079 -0.000000 0.000000 0.000186 0.000001 -0.000304 38 H 0.000011 0.000002 0.000000 0.286984 -0.008804 0.000028 39 H 0.000000 -0.000019 -0.000022 0.020304 0.000057 -0.000000 40 H 0.000000 -0.000420 -0.001603 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000956 0.000004 -0.000001 0.000000 42 H -0.000000 0.000271 0.000000 0.000001 -0.040483 -0.000000 43 H -0.028782 0.000000 -0.000000 -0.000000 0.000000 0.003856 44 H 0.000000 -0.000000 0.000000 0.000006 0.004930 -0.000000 45 H -0.000024 0.000000 0.000000 0.000000 -0.000000 0.000017 46 H 0.000125 -0.000000 -0.000000 0.000200 -0.000000 0.017671 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 -0.000001 0.000000 -0.000000 -0.002103 -0.064975 0.002614 2 F -0.000003 0.000002 0.000000 0.001052 -0.006716 -0.003757 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.019354 -0.000018 -0.000000 0.224967 -0.064974 -0.044654 5 N 0.258776 -0.075723 0.000000 -0.036678 0.003814 0.226392 6 N 0.000003 0.000000 -0.000000 -0.003322 -0.063576 -0.003255 7 N 6.841407 -0.065202 0.000000 -0.000252 -0.000012 -0.057370 8 N -0.065202 6.763629 0.000000 -0.000184 0.000001 0.005373 9 N 0.000000 0.000000 6.735226 -0.000000 0.000000 0.000000 10 C -0.000252 -0.000184 -0.000000 4.954948 0.347820 0.338114 11 C -0.000012 0.000001 0.000000 0.347820 5.163782 -0.055380 12 C -0.057370 0.005373 0.000000 0.338114 -0.055380 5.066999 13 C -0.001208 -0.000387 0.000000 0.282732 -0.067729 -0.070803 14 C -0.000001 -0.000000 -0.000000 -0.046697 0.354750 0.005375 15 C -0.000022 -0.000000 0.000000 -0.040668 0.321234 -0.008168 16 C -0.000029 -0.000050 0.000000 -0.050707 -0.000291 -0.004424 17 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0.000000 0.000004 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000208 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 -0.000002 -0.000000 0.000000 38 H 0.000000 -0.000034 -0.000000 0.000003 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 -0.000095 -0.000000 -0.000000 0.000000 0.000000 43 H 0.458223 -0.000000 0.002385 -0.000009 -0.000001 0.000000 44 H -0.000000 0.492788 -0.000000 -0.000000 -0.000000 0.000000 45 H 0.002385 -0.000000 0.527734 -0.000129 -0.004160 0.000014 46 H -0.000009 -0.000000 -0.000129 0.516991 0.000014 -0.004171 47 H -0.000001 -0.000000 -0.004160 0.000014 0.512038 -0.000128 48 H 0.000000 0.000000 0.000014 -0.004171 -0.000128 0.513732 Mulliken charges: 1 1 S 0.316166 2 F -0.299000 3 F -0.297976 4 O -0.583080 5 N -0.290612 6 N -0.468347 7 N -0.328004 8 N -0.518276 9 N -0.534612 10 C 0.213349 11 C -0.153166 12 C -0.112689 13 C -0.017048 14 C -0.383762 15 C 0.032100 16 C 0.342982 17 C -0.152634 18 C 0.255126 19 C -0.242620 20 C -0.193854 21 C 0.279100 22 C -0.395131 23 C 0.361192 24 C 0.047278 25 C 0.209125 26 C -0.157515 27 C -0.147781 28 C -0.117730 29 C -0.111077 30 C 0.028870 31 C 0.278832 32 H 0.166494 33 H 0.199331 34 H 0.186293 35 H 0.161624 36 H 0.146183 37 H 0.147764 38 H 0.351493 39 H 0.163756 40 H 0.181753 41 H 0.168418 42 H 0.201946 43 H 0.206439 44 H 0.178107 45 H 0.162418 46 H 0.168428 47 H 0.175753 48 H 0.174592 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.316166 2 F -0.299000 3 F -0.297976 4 O -0.231587 5 N -0.290612 6 N -0.468347 7 N -0.328004 8 N -0.518276 9 N -0.534612 10 C 0.213349 11 C 0.013328 12 C 0.272934 13 C -0.017048 14 C 0.071810 15 C 0.032100 16 C 0.342982 17 C 0.011122 18 C 0.255126 19 C -0.060867 20 C -0.025436 21 C 0.481046 22 C -0.188692 23 C 0.361192 24 C 0.047278 25 C 0.387232 26 C 0.004903 27 C 0.020647 28 C 0.058023 29 C 0.063514 30 C 0.028870 31 C 0.278832 Electronic spatial extent (au): = 17421.7567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4381 Y= -3.3079 Z= 5.5827 Tot= 8.4665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.6491 YY= -190.3302 ZZ= -164.7312 XY= -4.0654 XZ= 26.1872 YZ= -6.0233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.4122 YY= 11.9066 ZZ= 37.5056 XY= -4.0654 XZ= 26.1872 YZ= -6.0233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -632.8050 YYY= 10.7683 ZZZ= -34.3563 XYY= 11.1738 XXY= -135.1403 XXZ= 231.3082 XZZ= -26.5788 YZZ= 14.8257 YYZ= -37.0426 XYZ= 27.2980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25720.0864 YYYY= -2956.7859 ZZZZ= -1933.4944 XXXY= -598.7221 XXXZ= 1721.9448 YYYX= 388.8279 YYYZ= 11.2729 ZZZX= 55.7200 ZZZY= 123.1363 XXYY= -3889.1092 XXZZ= -3374.1266 YYZZ= -812.3773 XXYZ= 81.5828 YYXZ= 63.7012 ZZXY= -39.6271 N-N= 3.094397626885D+03 E-N=-1.038845429615D+04 KE= 1.781205393018D+03 Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sun Jun 25 11:32:18 2023. Job cpu time: 1 days 17 hours 4 minutes 53.7 seconds. Elapsed time: 0 days 10 hours 17 minutes 0.8 seconds. File lengths (MBytes): RWF= 399 Int= 0 D2E= 0 Chk= 29 Scr= 1